Unité de chimie physique théorique et structurale

Exploring aspects of computational chemistry: concepts
Jean-Marie ANDRÉ, David H. MOSLEY, Marie-Claude ANDRÉ, Benoît CHAMPAGNE, Enrico CLEMENTI, Joseph FRIPIAT, Laurence LEHERTE, Lorenzo PISANI, Daniel VERCAUTEREN, Marjan VRACKO

1997

Exploring aspects of computational chemistry: exercises
Jean-Marie ANDRÉ, David H. MOSLEY, Marie-Claude ANDRÉ, Benoît CHAMPAGNE, Enrico CLEMENTI, Joseph FRIPIAT, Laurence LEHERTE, Lorenzo PISANI, Daniel VERCAUTEREN, Marjan VRACKO

1984

Quantum chemistry of polymers: solid state aspects
Janos LADIK, Jean-Marie ANDRÉ, Max SEEL

Contributions à des ouvrages collectifs

2006

Nonlinear optical properties of chiral liquids: electric-dipolar pseudoscalars in nonlinear optics, in Non-linear optical properties of matter: from molecules to condensed phases, collection Challenges and advances in computational chemistry and physics, volume 1, pp. 359-381
Peer FISCHER, Benoît CHAMPAGNE

2006

Benefits and limits of in Silico predictions, in Virtual ADMET assessment in target selection and maturation, collection Solvay pharmaceuticals conferences, volume 6, pp. 15-28
Johan WOUTERS

2005

Ab initio polymer quantum theory, in Molecular simulation methods for predicting polymer properties, pp. 1-46
Benoît CHAMPAGNE

2005

Interpretation Techniques for Promolecular Electron Density Distribution Functions, in Abstracts of Papers of the American Chemical Society , volume 230, pp. COMP-273
Laurence LEHERTE, Daniel VERCAUTEREN

2005

Computational quantum chemistry on polymer chains: aspects of the last half century, in Theory and applications of computational chemistry: the first forty years, pp. 1011-1045
Jean-Marie ANDRÉ

2005

Exploration of Structure-Derived Protein Sequence Alignments, in Abstracts of Papers of the American Chemical Society, volume 229, pp. COMP-313
Nathalie MEURICE, Gerald MAGGIORA, Daniel VERCAUTEREN

2005

Scaling the Acidic Properties of Aluminosilicate and Aluminophosphate Molecular Sieves - A PDFT StuDy, in Abstracts of Papers of the American Chemical Society , volume 229, pp. COMP-290
Mohamed ELANANY, Daniel VERCAUTEREN

2004

In silico chemistry: past, present and future, in Fundamental world of quantum chemistry, volume 3, pp. 3-21
Jean-Marie ANDRÉ

2004

Spatial Motifs in Design, in Visual and Spatial Reasoning in Design (VR'04), pp. 183-196
Janice GLASGOW, Susan EPSTEIN, Nathalie MEURICE, Andy BECUE, Daniel VERCAUTEREN

2004

Dynamics of Sorbed Molecules in Zeolites, in Computer Modelling of Microporous Materials, pp. 49-108
Scott AUERBACH, Fabien JOUSSE, Daniel VERCAUTEREN

2004

Chaos and chemistry: simple models to understand chaos in chemistry, in Computational materials science, collection Theoretical and computational chemistry, volume 15, pp. 1-29
Jean-Marie ANDRÉ

2004

Similarities between Atomic Properties in Dense and Open Aluminophosphate Sieves, in 14th International Zeolite Conference, pp. 479-480
Alexandre LARIN, Florence PORCHER, Emmanuel AUBERT, Mohamed SOUHASSOU, Daniel VERCAUTEREN

2003

Calculations of nonlinear optical properties for the solid state, in Advances in chemical physics, collection Advances in chemical physics, volume 126, pp. 41-92
Benoît CHAMPAGNE, David BISHOP

2003

Electronic and nonlinear optical properties of 2-methyl-4-nitroaniline clusters, in Computational chemistry: reviews of current trends, volume 8, pp. 81-130
Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE

2002

Multiresolution Analysis of Topological Representations of Structural and Physico-Chemical Properties of Pharmacological Molecules, in Abstracts of Papers of the American Chemical Society, volume 223, pp. CINF-005
John BINAME, Laurence LEHERTE, Daniel VERCAUTEREN

2002

Theoretical Studies of External Donors' Properties Used in Propylene Polymerisation, in Abstracts of Papers of the American Chemical Society , volume 223, pp. POLY-325
Carine HANSENNE, Denis PATTOU, Daniel STANDAERT, Guy DEBRAS, Laurence LEHERTE, Daniel VERCAUTEREN

2001

Comparison of 3-D Physico-Chemical Properties of Ligands for the Thromboxane A2 Receptor Using the Kohonen Self-Organizing Maps Technique, in Abstracts of Papers of the American Chemical Society, volume 221, pp. COMP-210
Joachim PETIT, Daniel VERCAUTEREN, Jean-Michel DOGNÉ, François DURANT

2001

Theoretical Analysis of Hydrolysis of Sulfur Fluorides SFn (n = 3 - 6) in the Gas Phase, in Gaseous Dielectrics IX, pp. 425-430
Alexandre LARIN, Nathalie MEURICE, Laurence LEHERTE, Michel RAJZMANN, Daniel VERCAUTEREN, Dimitrii TRUBNIKOV

2001

Theoretical approach to the design of organic molecular and polymeric nonlinear optical materials, in Handbook of advanced electronic and photonic materials and devices. 9: Nonlinear optical materials, pp. 63-126
Benoît CHAMPAGNE, Bernard KIRTMAN

2001

Vibrational first and second hyperpolarizability of H-CN, in Nonlinear optics for the information society, pp. 133-137
Olivier QUINET, Benoît CHAMPAGNE

2001

Vibrational first hyperpolarizability of methane and its fluorinated analogs, in New trends in quantum systems in chemistry and physics. 1: Basic problems and model systems, pp. 375-392
Olivier QUINET, Benoît CHAMPAGNE

2000

Study of the Molecular Similarity among Three HIV Reverse Transcriptase Inhibitors in order to Validate GAGS, A Genetic Algorithm for Graph Similarity Search, in Molecular Modeling and Prediction of Bioactivity, pp. 427-428
Nathalie MEURICE, Gerald MAGGIORA, Daniel VERCAUTEREN

2000

Application of Multiresolution Analyses to Electron Density Maps: A Critical Point Analysis Approach for the Comparison of Molecules, in Mathematics and Computers in Modern Science, collection World Scientific Engineering Society, pp. 158-164
Laurence LEHERTE, Nathalie MEURICE, Daniel VERCAUTEREN

2000

Ab initio summation over states/SCI for static and dynamic hyperpolarizabilities of small molecules, in Quantum systems in chemistry and physics. A: Basic problems and model systems, pp. 101-125
Benoît CHAMPAGNE, Milena SPASSOVA, David MOSLEY, Valentin MONEV, Jean-Marie ANDRÉ, Ivo KANEV

2000

Determination of Screening Descriptors for Chemical Reaction Databases, in Principles of Data Mining and Knowledge Discovery, collection Lecture Notes in Artificial Intelligence, volume 1910, pp. 388-394
Laurent DURY, Laurence LEHERTE, Daniel VERCAUTEREN

2000

Comparison of Several Ligands for the 5-HT1D Receptor Using the Kohonen Self-Organizing Maps Technique, in Molecular Modeling and Prediction of Bioactivity, pp. 478-479
Joachim PETIT, Daniel VERCAUTEREN

1999

Nonlinear optical hyperpolarizabilities and electronic properties of oligomers and polymers: the polyene story, from dyes to conducting and NLO systems, in Conjugated oligomers, polymers, and dendrimers: from polyacetylene to DNA, collection Bibliothèque scientifique Francqui, pp. 349-394
Jean-Marie ANDRÉ, Benoît CHAMPAGNE

1999

Performance of density functionals for transition states, in Transition State Modeling for Catalysis, collection ACS Symposim Series, volume 721, pp. 20-32
D SALAHUB, S. CHRETIEN, A. MILET, Emil PROYNOV

1999

Molecular Modeling of Triglycerides Polymorphism: Part I: Calculation of Charge Distributions, Conformational Analyses, and Correlation with NMR and X-Ray Data, in Recent Research Developments in Oil Chemistry, collection Transworld research network, volume 3, pp. 107-129
Christine CULOT, Daniel VERCAUTEREN, François DURANT, Robert BRASSEUR

1999

Molecular Modeling of the Polymorphism of C18 Triglycerides. Part II: Strategy of work and application to the analysis of C18 triglycerides, in Recent Research Developemnts in Oil Chemistry, collection Transworld Research Network, volume 3, pp. 130-139
Christine CULOT

1999

Avant-propos, in Toute la sagesse du monde, pp. 7-19
Françoise MIES, Jean-Marie ANDRÉ

1998

Concentration Dependence of Butene Diffusion in Silicalite-2, in Abstracts of Papers of the American Chemical Society , volume 215, pp. COMP-210
Fabien JOUSSE, Daniel VERCAUTEREN, Scott AUERBACH

1997

Protein Model Representation and Construction, in Proceedings of the Fifth International Conference on Intelligent Systems for Molecular Biology, pp. 307-310
Matthew SULLIVAN, Janice GLASGOW, Evan STEEG, Laurence LEHERTE, Suzanne FORTIER

1997

Elaboration of an Original Genetic Algorithm Approach Dedicated to the Study of Molecular Similarity, in Abstracts of Papers of the American Chemical Society, volume 213, pp. COMP-393
Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN

1997

Development of a Genetic Algorithm Method Especially Designed for the Comparison of Molecular Models: Application to the Elucidation of the Benzodiazepine Receptor Pharmacophore, in Computer-Assisted Lead Finding and Optimization, pp. 497-509
Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN, Jean-Jacques BOURGUIGNON, Camille-Georges WERMUTH

1996

Development of a Genetic Algorithm Method Applied to the Study of the Similarity between Ligands for the Benzodiazepine Receptors, in Abstracts of Papers of the American Chemical Society, volume 212, pp. COMP-210
Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN

1996

Topological Analysis Approach for the Comparison of Structurally Different Molecules - Applications to Benzodiazepine-Related Compounds, in Abstracts of Papers of the American Chemical Society, volume 212, pp. COMP-185
Laurence LEHERTE, Nathalie MEURICE, Daniel VERCAUTEREN

1996

Grafting and growth of poly(N-vinyl-2-pyrrolidone) films on platinum and gold electrodes, in Organic coatings, 53rd International meeting of physical chemistry, collection American Institute of Physics, pp. 59-66
Catherine DONEUX, Joseph RIGA, Jacques VERBIST, Joseph DELHALLE, CHARLIER, LEONARD-STIBBE, DENIAU, LECAYON

1996

Quantum chemistry computations in momentum space, in "Strategies and applications in quantum chemistry : from molecular astrophysics to molecular engineering, pp. 139-158
DEFRANCESCHI, Joseph DELHALLE, DE WINDT, FISCHER, Joseph FRIPIAT

1995

Computer-Aided Molecular Graphics for the Interpretation of Electronic Structure Calculations on Polymers, in Scientific Visualization 95, pp. 79-91
Gavino PADDEU, David MOSLEY, Jean-Marie ANDRÉ, Joseph FRIPIAT, Daniel VERCAUTEREN

1995

Shape Information from a Critical Point Analysis of Calculated Electron Density Maps: Application to DNA-DRUG Systems, in E.C.C.C.1 Computational Chemistry, collection AIP Conference Proceedings, volume 330, pp. 801-801
Laurence LEHERTE, Frank ALLEN, Daniel VERCAUTEREN

1995

Model calculations of the first hyperpolarizability per unit cell of finite and infinite polymethineimine chains, in Nonlinear optical properties of organic materials VIII, collection Proceedings of SPIE, volume 2527, pp. 71-81
Benoît CHAMPAGNE, Denis JACQUEMIN, Jean-Marie ANDRÉ

1995

Development of a Prototype Expert System for Catalysis by Zeolites, in E.C.C.C.1 Computational Chemistry, collection AIP Conference Proceedings, volume 330, pp. 775-781
Hugues PREVOO, Eric DEROUANE, Daniel VERCAUTEREN

1995

Topological Analysis of Protein Electron-Density Maps - Rules for the Recognition of Secondary Structure Patterns, in Abstracts of Papers of the American Chemical Society, volume 209, pp. COMP-166
Laurence LEHERTE, Daniel VERCAUTEREN

1995

Knowledge Representation Tools for Molecular Scene Analysis, in Computer Tools for Molecular Modeling in the Biotechnology , collection IEEE Computer Society Press, volume V, pp. 217-226
Janice GLASGOW, Suzanne FORTIER, Darrell CONKLIN, Frank ALLEN, Laurence LEHERTE

1995

Topological Analysis of Electron Density Maps of Cyclodextrin Complexes with Chiral Guests, in E.C.C.C.1 Computational Chemistry, collection AIP Conference Proceedings, volume 330, pp. 802-802
Thibaud LATOUR, Laurence LEHERTE, Daniel VERCAUTEREN

1995

Utility of Orthographic Projections in Molecular Graphics Applications, in Scientific Visualization 95, pp. 112-122
Guy BAUDOUX, Laurence LEHERTE, Didier VANDERVEKEN, François DURANT, Gavino PADDEU, Daniel VERCAUTEREN

1994

Modern quantum mechanical techniques and computations on the electronic structure of polymers, in High-Performance Computing and Networking, pp. 183-188
Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Joseph DELHALLE, Joseph FRIPIAT, David MOSLEY

1994

Segmentation and Interpretation of 3D Protein Images, in Proceedings of the Second International Conference on Intelligent Systems, collection AAAI Press (Menlo Park CA), pp. 261-268
Laurence LEHERTE, Kim BAXTER, Janice GLASGOW, Suzanne FORTIER

1994

Computerized Structural-Analysis of Zeolitic Networks - Conceptualization of a Zeolite Secne through Graphs Comparison, in Abstracts of Papers of the American Chemical Society, volume 208, pp. COMP-101
Thibaud LATOUR, Laurence LEHERTE, Daniel VERCAUTEREN

1993

Molecular Modelling and Molecular Graphics of Sorbates in Molecular Sieves, in Elementary Reaction Steps in Heterogeneous Catalysis, collection NATO ASI Series C, volume 398, pp. 389-401
Daniel VERCAUTEREN, Laurence LEHERTE, Didier VANDERVEKEN, John HORSLEY, Clive FREEMAN, Eric DEROUANE

1993

Structural and theoretical study of 5-(R)-(methoxymethyl)-3-aryl-oxazolidin-2-ones, reversible monoamine oxidase inhibitors, in Trends in QSAR and molecular modelling 92, pp. 291-293
Johan WOUTERS, Florence MOUREAU, Magdalena DORY, Guy EVRARD, J.J. KOENIG, F. DUCREY, F.X. JARREAU, François DURANT

1993

Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers, in Nonlinear optical properties of organic materials V, collection Proceedings of SPIE, volume 1775, pp. 236-247
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1993

Interactive Molecular Graphics and Data Visualization for Computational Chemists, in Methods and Techniques in Computational Chemistry: METECC-94, volume B, pp. 481-539
Daniel VERCAUTEREN, Gavino PADDEU, Didier VANDERVEKEN, Guy BAUDOUX, Magdalena DORY, Enrico CLEMENTI

1993

Paramètres acido-basiques de Lewis dans l'interaction molécule organique/surface métallique sous l'angle de la fonctionnelle de la densité, in Actes JADH 93, 7èmes Journées Francophones d'Etude sur l'Adhérence et l'Adhésion , volume 268, pp. 15-18
Christophe BUREAU, DEFRANCESCHI, Joseph DELHALLE, LECAYON, BOIZIAU

1993

LCAO Band Structure Calculations for Polymers, in Methods and Techniques in Computational Chemistry: METECC-94, volume B, pp. 423-480
Jean-Marie ANDRÉ, David MOSLEY, Benoît CHAMPAGNE, Joseph DELHALLE, Joseph FRIPIAT, Jean-Luc BREDAS, Didier VANDERVEKEN, Daniel VERCAUTEREN

1993

Molecular Graphics Applied to the Investigations of Sorbates in Zeolites, in Computer Aided Innovation of New Materials II, pp. 997-1002
Daniel VERCAUTEREN, Laurence LEHERTE, Didier VANDERVEKEN, Eric DEROUANE

1992

Grafting and growing of poly(N-vinyl-2-pyrrolidone) films on a Pt anode : experimental and theoretical study, in Polymer-Solid Interfaces, pp. 93-104
LEONARD-STIBBE, YOUNANG, DURAND, LECAYON, Joseph DELHALLE

1992

Comparison of the XPS valence spectra of low and high molecular weight poly(oxyethylene) films : experimental and theoretical studies, in Polymer-Solid Interfaces, pp. 315-323
Pierre BOULANGER, Joseph RIGA, Jacques VERBIST, Joseph DELHALLE

1992

Modeling the Physicochemical Properties of Zeolites by Computer-Aided Molecular Graphics, in Abstracts of Papers of the American Chemical Society, volume 203, pp. CATL-008
Daniel VERCAUTEREN, Eric DEROUANE

1992

Theoretical and experimental study of the molecular structure absorbing at 2190 cm-1 in electroinitiated polyacrylonitrile films, in Polymer-Solid Interfaces, pp. 379-390
MATHIEUX, DEFRANCESCHI, DENIAU, LECAYON, Joseph DELHALLE

1991

Kemit: an Interactive Molecular Modeling Program Based on the PHIGS+ Standard, in International Symposium on Advances in Biomolecular Simulations, collection J. Chim. Phys., volume 88, pp. 2497-2503
Didier VANDERVEKEN, Guy BAUDOUX, François DURANT, Daniel VERCAUTEREN

1991

Theoretical study of the conjugation ability in a series of hydrogen bond forming molecules, in Organic Materials for Non-Linear Optics II, collection The Royal Society of Chemistry, pp. 25-33
Joseph DELHALLE, DORY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1991

LCAO Ab Initio Band Structure Calculations for Polymers, in Modern Techniques in Computational Chemistry: MOTECC-91, pp. 793-831
Jean-Marie ANDRÉ, Jean-Luc BREDAS, Joseph DELHALLE, Didier VANDERVEKEN, Daniel VERCAUTEREN, Joseph FRIPIAT

1991

PLH-91 from MOTECC-91, in Modern Techniques in Computational Chemistry: MOTECC-91 Input/Output Documentation Part 3, collection MOTECC-Club Inc., pp. 195-207
Joseph FRIPIAT, Daniel VERCAUTEREN, Didier VANDERVEKEN, Jean-Marie ANDRÉ

1991

Kemit: Interactive Computer-Aided Molecular Design Using the PHIGS+ Standard: Applications to Biomolecules
Didier VANDERVEKEN, Guy BAUDOUX, Daniel VERCAUTEREN, François DURANT

1990

SCF fields in long chain molecules and polymers, in Self-Consistent Field : Theory and Applications, pp. 824-842
Jean-Marie ANDRÉ, Joseph DELHALLE

1990

Numerical Hartree-Fock calculations in momentum space for molecules and polymers, in Self-Consistent Field : Theory and Applications, pp. 387-404
BERTHIER, DEFRANCESCHI, Joseph DELHALLE

1990

X-ray powder diffraction and differential scanning calorimetry: useful tools to investigate the structural and thermal properties of triglycerides, in Proceedings of the 3th international and workshop of cristallography on X-ray diffraction and its applications, pp. R9-R21
Christine CULOT, Amelia DESMEDT, C. DEROANNE, François DURANT, Veronique GIBON

1990

A Theoretical View and Approach to the Physics and Chemistry of Zeolites and Molecular Sieves, in Theoretical Aspects of Heterogeneous Catalysis, pp. 1-51
Eric DEROUANE, Jean-Marie ANDRÉ, Laurence LEHERTE, Pascal GALET, Didier VANDERVEKEN, Daniel VERCAUTEREN, Joseph FRIPIAT

1990

Momentum space quantum chemistry calculations. Problems and Promises, in Proceedings of the 13th IMACS'91 World Congress on Computational and Applied Mathematics, pp. 865-866
DEFRANCESCHI, Joseph DELHALLE

1990

Comparative study of the intersolubility behavior of tripalmitin, tristearin, triolein and trielaidin: presentation of PPP-SSS, PPP-EEE, PPP-OOO, SSS-EEE and SSS-OOO binary phase diagrams, in Edible fats and oils processing: basic principles and modern practices
Veronique GIBON, Amelia DESMEDT, Christine CULOT, G. LOGNAY, M. SÉVERIN, Cl. DEROANNE, François DURANT

1990

PLH-90 from MOTECC-90, in Modern Techniques in Computational Chemistry : MOTECC-90 Input/Output Documentation, collection IBM Corporation, pp. 619-636
Joseph FRIPIAT, Didier VANDERVEKEN, Daniel VERCAUTEREN, Jean-Marie ANDRÉ

1990

Working group report on theoretical developments, in Conjugated Polymeric Materials : Opportunities in Electronics, Optoelectronics and Molecular Electronics, collection NATO ASI Series E, volume 182, pp. 509-516
Joseph DELHALLE, MESSIER, ORTI, SAUTET, SILBEY, SOOS, TOUSSAINT

1990

Electronic stucture and static electric dipole polarizability of acetylenic analogs of carbocyanines, in Conjugated Polymeric Materials : Opportunities in Electronics, Optoelectronics and Molecular Electronics, collection NATO ASI Series E, volume 182, pp. 509-516
BODART, Joseph DELHALLE, Jean-Marie ANDRÉ

1990

LCAO Ab Initio Band Structure Calculations for Polymers, in Modern Techniques in Computational Chemistry: MOTECC 90, collection IBM Research Report KGN, volume 242, pp. 745-783
Jean-Marie ANDRÉ, Jean-Luc BREDAS, Joseph DELHALLE, Didier VANDERVEKEN, Daniel VERCAUTEREN, Joseph FRIPIAT

1989

Electronic structure and nonlinear optical properties of polythiophene, polythieno [3,4-c] thiophene, polyisothianapthene oligomers and their vinylene derivatives, in Electronic Properties of conjugated polymers III. Basic models and applications, collection Springer series in solid state sciences, volume 91, pp. 209-213
DORY, THEMANS, BREDAS, Joseph DELHALLE, Jean-Marie ANDRÉ

1989

Theoretical design of organic molecules and polymers for optoelectronics, in Nonlinear optical effects in organic polymers, collection NATO ASI series. Series E. Applied sciences, volume 162, pp. 13-28
Joseph DELHALLE, Magdalena DORY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1989

Electronic space approach to improve ab initio Hartree-Fock results based on the LCAO-GTF approximation, in Numerical determination of the electronic structure of atoms, diatomics, and polyatomic molecules, collection NATO ARW Series, volume 271, pp. 209-238
BERTHIER, DEFRANCESCHI, Joseph DELHALLE

1989

PHIGS Based Molecular Graphics Applications, in Proceedings of the Fourth International Conference on Supercomputing, volume 2, pp. 147-152
Steven CHIN, Daniel VERCAUTEREN, Didier VANDERVEKEN, Roberto SCATENI, Enrico CLEMENTI

1989

A momentum space approach to improve ab initio Hartree-Fock results based on the LCAO-GTF approximation, in Numerical determination of the electronic structure of atms, diatomic and polyatomic molecules, collection NATO ASI series. Series C: Mathematical and physical sciences, volume 271, pp. 263-268
Joseph FRIPIAT, Joseph DELHALLE, Mireille DEFRANCESCHI

1989

Visualization Techniques for Science and Engineering, in Modern Techniques in Computational Chemistry : MOTECC 89, pp. 499-546
Steven CHIN, Daniel VERCAUTEREN, William LUKEN, Michele RE, Roberto SCATENI, Roberto TAGLIAVINI, Didier VANDERVEKEN, Guy BAUDOUX

1988

Theoretical design of polymeric materials for nonlinear optics, in Nonlinear optical properties of polymers, volume 109, pp. 239-250
DORY, BODART, Joseph DELHALLE, Jean-Marie ANDRÉ, Jean-Luc BREDAS

1988

A theoretical approach to highly conducting and nonlinear optically active polymers, in Proceedings of the Fourth International Symposium on Biological and Artificial Intelligence Systems, pp. 199-215
Jean-Marie ANDRÉ, BREDAS, Joseph DELHALLE

1988

Ab initio calculations of the polarizability and hyperpolarizabilities of infinite periodic polymers by the sum-over-states approach, in Nonlinear optical properties of polymers, volume 109, pp. 143-148
BARBIER, Joseph DELHALLE, Jean-Marie ANDRÉ

1987

Theoretical Investigations on Segmented Plyacetylene, in Electronic properties of conjugated polymers and related compounds, collection Springer Series of Solid State Sciences, volume 76, pp. 48-53
Jean-Luc BREDAS, TOUSSAINT, HENNICO, Joseph DELHALLE, Jean-Marie ANDRÉ, EPSTEIN, MACDIARMID

1987

Trends in calculations of polarizabilities and hyperpolarizabilities of long molecules, in Nonlinear optical properties of organic molecules and crystals, pp. 137-158
Jean-Marie ANDRÉ, BARBIER, BODART, Joseph DELHALLE

1987

Hartree-Fock pathology and large molecules, in Understanding molecular properties, pp. 511-519
CALAIS, Joseph DELHALLE

1985

Ab initio study of the influence of molecular structure on the static polarizability of conjugated chains, in Electronic properties of conjugated polymers and related compounds, collection Springer Series of Solid State Sciences, volume 63, pp. 191-193
BODART, Joseph DELHALLE, Jean-Marie ANDRÉ

1985

Polythieno 3,2-b pyrrole : preparation, structure and properties, in Electronic properties of conjugated polymers and related compounds, collection Springer Series of Solid State Sciences, volume 63, pp. 191-193
Roberto LAZZARONI, DUJARDIN, Joseph RIGA, Jacques VERBIST, Jean-Luc BREDAS, Joseph DELHALLE, Jean-Marie ANDRÉ

1985

Structural dependence of the longitudinal electric polarizability of finite polyene chains : an ab initio study, in Polydiacetylenes : synthesis, structure and electronic properties, pp. 125-133
BODART, Joseph DELHALLE, Jean-Marie ANDRÉ, ZYSS

1984

An interactive graphics system for 3-D molecular analysis, in Chromatography and mass spectrometry in nutrition science and food safety, collection Analytical chemistry symposia series, volume 21, pp. 249-255
Joseph LEJEUNE, Andre MICHEL

1984

Theoretical interpretation of valence XPS spectra of stereoregular organic polymers, in Quantum Chemistry of polymers : solid state aspects, collection NATO-ASI, volume C113, pp. 23-31
Joseph DELHALLE, Jean-Marie ANDRÉ

1984

Toward specific ab initio programs for polymer calculations, in Quantum Chemistry of Polymers : solid state aspects, collection NATO ASI, volume C123, pp. 1-21
Jean-Marie ANDRÉ, BODART, Jean-Luc BREDAS, Joseph DELHALLE, Joseph FRIPIAT

1983

A non-empirical molecular orbital study of the siting and pairing of aluminium in mordenite, in Sixth international zeolite conference, Reno, Nevada, 10-15 July 1983, pp. 717-726
Eric DEROUANE, Joseph FRIPIAT

1983

Documentation for an ab initio Polymer Program (PLH), in IBM Research Report POK-28, pp. 1-72
Jean-Marie ANDRÉ, Daniel VERCAUTEREN, Vincent BODART, Jean-Luc BREDAS, Joseph DELHALLE, Joseph FRIPIAT

1980

Relations between ESCA and valence energy band structures of stereoregular polymers, in Recent advances in the quantum theory of polymers, collection Lecture Notes in Physics, volume 113, pp. 255-263
Joseph DELHALLE

1978

LCAO methods for band structure calculations of polymers, in Quantum theory of polymers, collection NATO ASI, volume C39, pp. 1-22
Jean-Marie ANDRÉ, Joseph DELHALLE

1977

Conformational study of enkephalin and analogs in relation with the structural features of morphine-like analgesics, in Peptides, pp. 88-91
Christine HUMBLET, J.L. DE COEN

1975

Numerical problems in calculating electronic structure of one-dimensional chains, in Electronic structure of polymers and molecular crystals, collection NATO ASI, volume B9, pp. 53-78
Joseph DELHALLE

Articles de périodique

2006

The n → π* transition in nitroso compound :TD-DFT study, in Chemical physics letters, volume 420, issue 1, pp. 529-533
Denis JACQUEMIN, Eric PERPÈTE

2006

Absorption and emission spectra in gas-phase and solution using TD-DFT: formaldehyde and benzene as case studies, in Chemical physics letters, volume 42, pp. 272-276
Denis JACQUEMIN, Eric PERPÈTE, Giovanni SCALMANI, Michael FRISCH, Ilaria CIOFINI, Carlo ADAMO

2006

An ab initio study of the absorption spectra of indirubin, isoindigo, and related derivatives, in Journal of physical chemistry. A, volume 110, pp. 5629-5635
Eric PERPÈTE, Julien PREAT, Jean-Marie ANDRÉ, Denis JACQUEMIN

2006

Acidoswitchable NLO-phores: benzimidazolo[2,3-b]oxazolidines, in Journal of physical chemistry. B, volume 110, pp. 10672-10682
Lionel SANGUINET, Jean-Luc POZZO, Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Etienne MAURY, Jérémy SOULIÉ, Fabien MANÇOIS, Frédéric ADAMIETZ, Vincent RODRIGUEZ

2006

Time-dependent density functional theory simulation of hyper-Raman spectra, in International journal of quantum chemistry, volume 106, pp. 599-608
Olivier QUINET, Benoît CHAMPAGNE, Stan VAN GISBERGEN

2006

Toward a theoretical quantitative estimation of the λ_max of anthraquinones-based dyes, in Journal of chemical theory and computation, volume 2, pp. 434-440
Eric PERPÈTE, Valérie WATHELET, Julien PREAT, Christophe LAMBERT, Denis JACQUEMIN

2006

Excitation spectra of nitro-diphenylaniline: accurate time-dependent density functional theory predictions for charge-transfer dyes, in Journal of chemical physics, volume 124, pp. 204321-1-9
Denis JACQUEMIN, Michael BOUHY, Eric PERPÈTE

2006

Origin of the enhancement of second hyperpolarizability of singlet diradical systems with intermediate diradical character, in Journal of chemical physics, volume 125, pp. 074113
Masayoshi NAKANO, Ryohei KISHI, Suguru OHTA, Akihito TAKEBE, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Takashi KUBO, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK

2006

A joint theoretical-experimental investigation of the Faraday effect in benzene, toluene, and p-xylene, in ChemPhysChem., volume 7, pp. 1654-1656
Edith BOTEK, Benoît CHAMPAGNE, T VERBIEST, P GANGOPADHYAY, A PERSOONS

2006

Structural role for Tyr 104 in E. coli isopentenyl diphosphate isomerase: site-directed mutagenesis, enzymology and protein crystallography, in Journal of Biological Chemistry, volume 281, pp. 17864-17869
Jerome DE RUYCK, Virginie DURISOTTI, Yamina OUDJAMA, Johan WOUTERS

2006

Erratum to Hyper-Rayleigh scattering of neutral and charged helicenes, in Chemical physics letters, volume 417, issue 1-3, pp. 282
Edith BOTEK, Milena SPASSOVA, Benoît CHAMPAGNE, Inge ASSELBERGHS, Koen CLAYS, André PERSOONS

2006

Second hyperpolarizabilities γ of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences, in Journal of physical chemistry. A, volume 110, pp. 4238-4243
Masayoshi NAKANO, Ryohei KISHI, Nozomi NAKAGAWA, Suguru OHTA, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Satoru YAMADA, Kizashi YAMAGUCHI

2006

Theoretical investigation of the chain length effects on the NMR chemical shifts of oligomers, in International journal of quantum chemistry, volume 106, pp. 3113-3121
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE

2006

Assessment of PBEO for evaluating the absorption spectra of carbonyl molecules, in International journal of quantum chemistry, volume 106, pp. 1853-1859
Valérie WATHELET, Julien PREAT, Michael BOUHY, Michèle FONTAINE-CASIER, Eric PERPÈTE, Jean-Marie ANDRÉ, Denis JACQUEMIN

2006

Synthesis, structural reassignment and biological activity of type B MAO inhibitors based on the 5H-indeno-[1,2-c]pyridazin-5-one core, in Journal of Medicinal Chemistry, volume 49, issue 12, pp. 3743-3747
Raphael FRÉDÉRICK, Willy DUMONT, Frederic OOMS, Cornelis VAN DER SCHYF, Lindsey ASCHENBACH, Neal CASTAGNOLI, Johan WOUTERS, Alain KRIEF

2006

Identification, cloning, and expression of the Scytalidium acidophilum XYLI gene encoding for an acidophilic xylanase, in Bioscience Biotechnology Biochemistry, volume 70, issue 1, pp. 269-272
Bassam AL BALAA, Johan WOUTERS, Sophie DOGNÉ, Carlos ROSSINI, Jean-Michel SCHAUS, Eric DEPIEREUX, Jean VANDENHAUTE, Isabelle HOUSEN

2006

Is Solvated Trans-Azobenzene Twisted or Planar ?, in Chem. Phys. Lett., volume 417, pp. 190-195
Ludovic BRIQUET, Daniel VERCAUTEREN, Eric PERPÈTE, Denis JACQUEMIN

2006

Thioindigo dyes: highly accurate visible spectra with TD-DFT, in Journal of the american chemical society, volume 128, pp. 2072-2083
Denis JACQUEMIN, Julien PREAT, Valérie WATHELET, Michèle FONTAINE-CASIER, Eric PERPÈTE

2006

Substitution and chemical environment effects on the absorption spectrum of indigo, in The journal of chemical physics, volume 124, pp. 074104-12
Denis JACQUEMIN, Julien PREAT, Valérie WATHELET, Eric PERPÈTE

2006

Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for Ziegler-Natta polymerization, in International journal of quantum chemistry, volume 106, pp. 588-598
Benoît CHAMPAGNE, Valérie CAVILLOT, Jean-Marie ANDRÉ, Philippe FRANÇOIS, Ardéchir MOMTAZ

2006

Theoretical determination of the vibrational Raman optical activity signatures of helical polypropylene chains, in ChemPhysChem, volume 7, pp. 2366-2376
Ewa LAMPARSKA, Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE

2006

Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems : Intersite interaction effects on the average diradical character and size dependences of γ, in Chemical physicslLetters, volume 432, issue 4-6, pp. 473-479
Massayoshi NAKANO, Akihito TAKEBE, Ryohei KISHI, Suguru OHTA, Masahito NATE, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, NAKASUJIAKAZUHIRO

2006

(2RS,5SR,6SR)-Methyl 4-{cis-2-[3-fluoro-5-(4-methoxy-3,4,5,tetrahydro-2H-pyran-4-yl)phenoxymethyl]-6-hydroxy-3-phenylmorpholino}benzenesulfinate, in Acta crystallographica. Section C: Crystal structure communications, volume C62, pp. o92-o94
Caroline CHARLIER, Aurélie DELAYEN, Bernadette NORBERG, Jean-Pierre HÉNICHART, Johan WOUTERS

2006

Structural insights into human 5-lipoxygenase inhibition: combined ligand-based and target-based approach, in Journal of medicinal chemistry, volume 49, pp. 186-195
Caroline CHARLIER, Jean-Pierre HÉNICHART, François DURANT, Johan WOUTERS

2006

Investigation of mechanism-based thrombin inhibitors: implications of a highly conserved water molecule for the binding of coumarins within the S pocket, in Bioorganic and Medicinal Chemistry Letters, volume 16, issue 7, pp. 2017-2021
Raphael FRÉDÉRICK, Caroline CHARLIER, Severine ROBERT, Johan WOUTERS, Bernard MASEREEL, Lionel POCHET

2006

Analysis of the VROA signals of helical heptasilanes using an atomistic approach, in Vibrational Spectroscopy, volume 42, pp. 309-316
Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE, Jacques HAESLER, Gérard ZUBER, Werner HUG

2006

Time-dependent density functional theory determination of the absorption spectra of naphthoquinones, in Chemical physics, volume 328, issue 1-3, pp. 324-332
Denis JACQUEMIN, Julien PREAT, Valérie WATHELET, Eric PERPÈTE

2006

Acidoswitchable NLO-phores : Benzimidazolo[2,3-b]oxazolidines, in J. Phys. Chem. B, volume 110, pp. 10672
Lionel SANGUINET, Jean-Luc POZZO, Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Etienne MAURY, Jérémy SOULIÉ, Fabien MANÇOIS, Frédéric ADAMIETZ, Vincent RODRIGUEZ

2006

Ab initio methods for simulating and interpreting hyper-Raman spectra of molecules, in Lecture series on computer and computational sciences, volume 6, pp. 317-323
Benoît CHAMPAGNE

2006

Theoretical design of molecular photo- and acido-triggered non-linear optical switches, in Chemical physics letters, volume 427, issue 1-3, pp. 153-158
Fabien MANÇOIS, Vincent RODRIGUEZ, Jean-Luc POZZO, Benoît CHAMPAGNE, Frédéric CASTET

2006

Theoretical investigation on ¹H and ¹³C NMR chemical shifts of small alkanes and chloroalkanes, in J. Chem. Phys., volume 125, pp. 144309-1-12
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Milena SPASSOVA, Pavletta DENKOVA

2006

Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities: application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals, in Journal of computational methods in sciences and engineering, volume 6, pp. 171-188
Feng Long GU, Maxime GUILLAUME, Edith BOTEK, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Yuriko AOKI

2006

Theoretical investigation of the second-order nonlinear optical properties of helical pyridine-pyrimidine oligomers, in Chem. Eur. J. , volume 12, pp. 8687-8695
Edith BOTEK, Frédéric CASTET, Benoît CHAMPAGNE

2006

Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull π-conjugated systems, in Journal of chemical physics, volume 125, pp. 024101
Benoît CHAMPAGNE, Bernard KIRTMAN

2006

Investigation of polyethylene helical conformations: theoretical study by vibrational Raman optical activity, in Int. J. Quantum Chem., volume 106, pp. 3097-3107
Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE

2006

Experimental and theoretical investigation of the Raman and hyper-Raman spectra of acetonitrile and its derivatives, in Journal of chemical physics, volume 124, pp. 244312
Olivier QUINET, Benoît CHAMPAGNE, Vincent RODRIGUEZ

2006

TDDFT investigation of the optical properties of cyanine dyes, in Chemical Physics Letters, volume 425, issue 1-3, pp. 105-109
Benoît CHAMPAGNE, Maxime GUILLAUME, Freddy ZUTTERMAN

2006

H-MOR: Density Functional Investigation for the Relative Strength of Bronsted Acid Sites and Dynamics Simulation of NH3 Protonation-Deprotonation, in J. Mol. Catal. A, volume 243, pp. 1-7
Mohamed ELANANY, Daniel VERCAUTEREN, Michihisa KOYAMA, Momoji KUBO, Parasuraram SELVAM, Eva BROCLAWIK, Akira MIYAMOTO

2006

On the Role of Organic Amine Templates in the Synthesis of AlPO Molecular Sieves: An Experimental and Computational Study, in Studies in Surface Science and Catalysis, volume 162, pp. 339-346
Mohamed ELANANY, Alexandre LARIN, Bao-Lian SU, Daniel VERCAUTEREN

2006

2,6-dihydroxyanthraquinone: an isomer of the well known alizarin dye, in Acta crystallographica. E, volume 62, pp. O4503-O4505
Jerome DE RUYCK, Julien PREAT, Eric PERPÈTE, Denis JACQUEMIN, Johan WOUTERS

2006

Synthesis and activity of 1,3,5-triphenylimidazolidine-2,4-diones and 1,3,5-triphenyl-2-thioxoimidazolidin-4-ones: characterization of new CB₁ cannabinoid receptor inverse agonists/antagonists, in J. Mol. Chem. , volume 49, pp. 872-882
Giulio MUCCIOLI, Johan WOUTERS, Caroline CHARLIER, Gerhard SCRIBA, Teresa PIZZA, Pierluigi DI PACE, Paolo DE MARTINO, Wolfgang POPPITZ, Jacques POUPAERT, Didier LAMBERT

2006

Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation, in The journal of chemical physics, volume 125, pp. 194114-1-9
Benoît CHAMPAGNE, Felipe BULAT, Weitao YANG, Sean BONNESS, Bernard KIRTMAN

2006

Investigation of the UV/visible absorption spectra of merocyanine dyes using time-dependent density functional theory, in J. Phys. Chem. A, volume 110, pp. 13007-13013
Maxime GUILLAUME, Benoît CHAMPAGNE, Freddy ZUTTERMAN

2006

Theoretical study of free-radical-mediated 5-exo-trig cyclizations of chiral 3-substituedhepta-1,6-dienes, in J. Phys. Chem. A, volume 110, pp. 3714
Philippe D'ANTUONO, Alain FRITSCH, Laurent DUCASSE, Frédéric CASTET, Philippe JAMES, Yannick LANDAIS

2006

Recursive Partitioning for the Prediction of Cytochromes P450 2D6 and 1A2 Inhibition, in Fund. & Clin. Pharmacol., volume 20, pp. 622-622
Julien BURTON, Ismail IJJAALI, Olivier BARBERAN, François PETITET, André MICHEL, Daniel VERCAUTEREN

2006

Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches, in Chemical physics Letters, volume 429, issue 1-3, pp. 147-152
Denis JACQUEMIN, Eric PERPÈTE

2006

What is life: non-equilibrium thermodynamics, dissipative structures, bifurcations, chaos, and evolution, in Revue des questions scientifiques, volume 177, issue 3-4, pp. 323-346
Jean-Marie ANDRÉ

2006

Ab initio investigation of the n → π* transitions in thiocarbonyl dyes, in Journal of physical chemistry. A, volume 110, pp. 9145-9152
Denis JACQUEMIN, Valérie WATHELET, Eric PERPÈTE

2006

Second hyperpolarizabilities of polycyclic diphenalenyl radicals: effects of para/ortho-quinoid structures and central ring modification, in Chemical Physics Letters, volume 429, issue 1-3, pp. 174-179
Masayoshi NAKANO, Nozomi NAKAGAWA, Suguru OHTA, Ryohei KISHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI

2006

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins, in Journal of chemical physics, volume 125, pp. 164324
Denis JACQUEMIN, Eric PERPÈTE, Giovanni SCALMANI, Michael FRISCH, Xavier ASSFELD, Ilaria CIOFINI, Carlo ADAMO

2006

{4(S)-(Piperidin-1-ylcarbonyl)-4-[3-(trifluoromethyl)phenylsulfon-amido]butyl}guanidinium chloride: a model of a graftable thrombin inhibitor, in Acta crystallographica. Section C: Crystal structure communications, volume C62, pp. 691-693
Catherine MICHAUX, Claudio SALVAGNINI, Bernadette NORBERG, Jacqueline MARCHAND-BRYNAERT, Johan WOUTERS

2006

Design of new ferroelectric liquid crystals for non-linear optical applications, in Photons, volume 4, issue 1, pp. 30-33
A. SOLDERA, F. PERREAULT, P. AYOTTE, Benoît CHAMPAGNE, J. LESSARD

2006

2,6-Dihydroxyanthraquinone: an isomer of the well known alizarin dye, in Acta Crystallographica Section E , volume E62, pp. 4503-4505
Jerome DE RUYCK, Julien PREAT, Denis JACQUEMIN, Eric PERPETE, Johan WOUTERS

2006

(3R,5S,6R,8S,9S)-1-Azonia-9-ethyl-3-hydroxy-5-(6-methoxyquinolin-4-yl)-3-methyl-4-oxa-tricyclo[6.2.2.0]dodecane trifluoromethanesulfonate: insight into the sterochemistry of the cyclization mechanism, in Acta crystallographica. Section E: Structure reports, volume E62, pp. 2864-2865
Gema ANTEQUERA-GARCIA, Bernadette NORBERG, Istvan MARKO, Johan WOUTERS

2006

Theoretical study on the second hyperpolarizabilities of diphenalenyl radical systems, in Lecture series on computer and comptational sciences, volume 6, pp. 231-240
Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI

2006

Facile synthesis and characterization of naphthidines as a new class of highly nonplanar electron donors giving robust radical cations, in Journal of organic chemistry, volume 71, pp. 1351-1361
Christophe DESMARETS, Benoît CHAMPAGNE, Alain WALCARIUS, Christine BELLOUARD, Rafik OMAR-AMRANI, Abdelaziz AHAJJI, Yves FORT, Raphaël SCHNEIDER

2006

Second hyperpolarizability oh phenalenyl radical system involving acetylene π-conjugated bridge, in Chemical Physics Letters, volume 420, issue 4-6, pp. 432-437
Suguru OHTA, Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Ryohei KISHI, Nozomi NAKAGAWA, Benoît CHAMPAGNE, Edith BOTEK, Shin-ya UMEZAKI, Akihito TAKEBE, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI

2006

Binding mode of new (thio)hydantoin inhibitors of fatty acid amide hydrolase: comparison with two original compounds, OL-92 and JP104, in Bioorganic & Medicinal Chemistry Letters, volume 16, issue 18, pp. 4772-4776
Catherine MICHAUX, Giulio MUCCIOLI, Didier LAMBERT, Johan WOUTERS

2006

TD-DFT investigation of the UV spectra of pyranone derivatives, in Journal of physical chemistry. A, volume 110, pp. 8144-8150
Julien PREAT, Denis JACQUEMIN, Valérie WATHELET, Jean-Marie ANDRÉ, Eric PERPÈTE

2006

Assessment of several hybrid DFT functionals for the evaluation of bond lenght alternation of increasingly long oligomers, in Journal of physical chemistry. A, volume 110, pp. 5952-5959
Denis JACQUEMIN, Antoine FEMENIAS, Henry CHERMETTE, Ilaria CIOFINI, Carlo ADAMO, Jean-Marie ANDRÉ, Eric PERPÈTE

2005

NLO response of polymethineimine and polymethineimine/polyacetylene conformers: assessment of electron correlation effects, in International Journal of Quantum Chemistry, volume 105, issue 6, pp. 553-563
Denis JACQUEMIN, Eric PERPÈTE, Jean-Marie ANDRÉ

2005

Differential scanning calorimetry in life science: thermodynamics, stability, molecular recognition and application in drug design, in Current medicinal chemistry, volume 12, issue 12, pp. 2011-2020
G. BRUYLANTS, Johan WOUTERS, Catherine MICHAUX

2005

STM tip functionalisation : A route to chemical contrast imaging, in Physicalia Magazine, volume 27, issue 4, pp. 415-422
Cedric VOLCKE, Priscilla SIMONIS, François DURANT, Paul THIRY, Philippe LAMBIN, Christine CULOT, Christophe HUMBERT

2005

Isopentenyl diphosphate isomerase: mechanism-based inhibition by diene analogues of isopentenyl diphosphate and dimethylallyl diphosphate, in Journal of the American chemical society, volume 127, issue 3, pp. 17433-17438
Zheng WU, Johan WOUTERS, C. Dale POULTER

2005

Sequential acid/base-catalyzed polycyclization of tryptamine derivatives: a rapid access to Büchi's Ketone, in Organic letters, volume 7, issue 23, pp. 5245-5248
Nicolas HEUREUX, Johan WOUTERS, Istvan MARKO

2005

Influence of Conformation on the Representation of Small Flexible Molecules at Low Resolution: Alignment of Endothiapepsin Ligands, in J. Comput.-Aided Molecular Design, volume 19, pp. 525-549
Laurence LEHERTE, Nathalie MEURICE, Daniel VERCAUTEREN

2005

Acido- and Phototriggered NLO Properties Enhancement, in J. Phys. Chem. B, volume 109, pp. 11139
Lionel SANGUINET, Jean-Luc POZZO, Vincent RODRIGUEZ, Frédéric ADAMIETZ, Frédéric CASTET, Laurent DUCASSE, Benoît CHAMPAGNE

2005

A new potential cyclooxygenase-2 inhibitor, pyridinic analogue of nimesulide, in European journal of medicinal chemistry, volume 40, issue 12, pp. 1316-1324
Catherine MICHAUX, Caroline CHARLIER, Fabien JULÉMONT, Xavier DE LEVAL, Jean-Michel DOGNÉ, Bernard PIROTTE, François DURANT

2005

Experimental and theoretical determination of the first-order hyperpolarizability of photo- and acidochromic indolino[2,1-b]oxazolidines, in Synthetic metals, volume 155, issue 2, pp. 393-397
F. CASTET, L. DUCASSE, Benoît CHAMPAGNE, L. SANGUINET, J.-L. POZZO, F. ADAMIETZ, V. RODRIGUEZ

2005

Evaluating Molecular Similarity Using Reduced Representations of the Electron Density, in J. Mol. Model., volume 11, pp. 237-247
Nathalie MEURICE, Gerald MAGGIORA, Daniel VERCAUTEREN

2005

(E)-8-(3-Chlorostyryl)-1,3,7-trimethylxanthine, a caffeine derivative acting both as antagonist of adenosine A2A receptors and as inhibitor of MAO-B, in Acta crystallographica. Section C: Crystal structure communications, volume C61, pp. 531-532
Raphael FRÉDÉRICK, Frédéric OOMS, Neal CASTAGNOLI JR., Jacques PETZER, Jiang-Fan FENG, Michael SCHWARZSCHILD, Cornelis VAN DER SCHYF, Johan WOUTERS

2005

Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne, in Chemical physics letters, volume 416, issue 4-6, pp. 277-281
Daisy Y. ZHANG, Claude POUCHAN, Eric PERPÈTE, Denis JACQUEMIN

2005

A crystallographic investigation of phosphoantigen binding to isopentenyl pyrophosphate/dimethylallyl pyrophosphate isomerase, in Journal of the American chemical society, volume 127, pp. 536-537
Johan WOUTERS, Fenglin YIN, Yongcheng SONG, Yonghui ZHANG, Yamina OUDJAMA, Victor STALON, Louis DROOGMANS, Craig MORITA, Eric OLDFIELD

2005

Theoretical study on open-shell nonlinear optical systems, in MRS proceedings, volume 846, pp. 1.4.1-1.4.12
Masayoshi NAKANO, Ryohei KISHI, Nozomi NAKAGAWA, Tomoshige NITTA, Takashi KUBO, Kazuhiro NAKASUJI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Satoru YAMADA, Kizashi YAMAGUCHI

2005

Linear phosphorus-boron chains: model system with huge electronic first hyperpolarizability, in International Journal of Quantum Chemistry, volume 103, issue 2, pp. 226-234
Denis JACQUEMIN, Miroslav MEDVED, Eric PERPÈTE

2005

Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile, in Chemical physics letters, volume 408, issue 4-6, pp. 226-231
Daisy ZHANG, Claude POUCHAN, Denis JACQUEMIN, Eric PERPÈTE

2005

Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers, in Journal of physical Chemistry, volume A 109, pp. 5734-5741
Denis JACQUEMIN, Antoine FEMENIAS, Henry CHERMETTE, Jean-Marie ANDRÉ, Eric PERPÈTE

2005

Ab initio assessment of the first hyperpolarizability of saturated and unsaturated polyaminoborane/polyphosphinoborane copolymers, in Journal of physical chemistry, volume A 109, issue 28, pp. 6380-6386
Denis JACQUEMIN, Eric PERPÈTE

2005

Substituted 5,5'-diphenyl-2-thioxoimidazolidin-4-one as CB₁ cannabinoid receptor ligands: synthesis and pharmacological evaluation, in Journal of medicinal chemistry, volume 48, issue 7, pp. 2509-2517
Giulio MUCCIOLI, Diana MARTIN, Gerhard SCRIBA, Wolfgang POPPITZ, Jacques POUPAERT, Johan WOUTERS, Didier LAMBERT

2005

Substitution effects on the visible spectra of 1,4-diNHPh-9,10-anthraquinones, in Chemical physics letters, volume 405, issue 4-6, pp. 429-433
Denis JACQUEMIN, Julien PREAT, Valérie WATHELET, Jean-Marie ANDRÉ, Eric PERPÈTE

2005

A TD-DFT study of the absorption spectra of fast dye salts, in Chemical physics letters, volume 410, issue 4-6, pp. 254-259
Denis JACQUEMIN, Julien PREAT, Eric PERPÈTE

2005

Crystal structure of BRL 42715, C6-(N1-Methyl-1,2,3-triazolylmethylene)penem, in complex with Enterobacter cloacae 908R β-lactamase: evidence for a stereoselective mechanism from docking studies, in Journal of the American chemical society, volume 127, issue 10, pp. 3262-3263
Catherine MICHAUX, Paulette CHARLIER, Jean-Marie FRÈRE, Johan WOUTERS

2005

Mixed electric-magnetic second-order nonlinear optical response of helicenes, in Journal of Chemical Physics, volume 122, issue 23, pp. 4713
Edith BOTEK, Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Thierry VERBIEST, André PERSOONS

2005

Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene, in Chemical physics letters, volume 405, issue 4-6, pp. 376-381
Denis JACQUEMIN, Eric PERPÈTE, Ilaria CIOFINI, Carlo ADAMO

2005

Structure of Thermus thermophilus type 2 Isopentenyl Diphosphate Isomerase inferred from crystallography and molecular dynamics, in Biochemical and Biophysical Research Communications, volume 338, issue 3, pp. 1515-1518
Jerome DE RUYCK, Steven C ROTHMAN, C. Dale POULTER, Johan WOUTERS

2005

Cyproterone and a comparison with its acetate ester, in Acta Crystallographica Section E Structure Reports on line, volume E61, pp. 03576-03578
Jerome DE RUYCK, Sandrine HENRY DE HASSONVILLE, Jean-François LIÉGEOIS, Johan WOUTERS

2005

Design, synthesis and evaluation of graftable thrombin inhibitors for the preparation of blood-compatible polymer materials, in Organic and biomolecular chemistry, volume 3, issue 23, pp. 4209-4220
Claudio SALVAGNINI, Catherine MICHAUX, Julie REMICHE, Johan WOUTERS, Paulette CHARLIER, Jacqueline MARCHAND-BRYNAERT

2005

Longitudinal NLO properties of C₂F₂: electron correlation and vibration effects, in International journal of quantum chemistry, volume 102, pp. 209-223
Miroslav MEDVED, Jozef NOGA, Denis JACQUEMIN, Eric PERPÈTE

2005

Linear and nonlinear optics properties of polyphosphazene/polynitrile alternating copolymers, in Journal of chemical theory and computation, volume 1, issue 2, pp. 307-314
Denis JACQUEMIN

2005

Theoretical study on second hyperpolarizabilities of diradical systems, in Nonlinear Optics. Quantum Optics, volume 34, pp. 29-32
Masayoshi NAKANO, Ryohei KISHI, Nozomi NAKAGAWA, Tomoshige NITTA, Takashi KUBO, Kazuhiro NAKASUJI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI

2005

Second hyperpolarizability (γ) of singlet diradical system: dependence of γ on the diradical character, in Journal of physical chemistry A, volume 109, issue 5, pp. 885-891
Masayoshi NAKANO, Ryohei KISHI, Tomoshige NITTA, Takashi KUBO, Kazuhiro NAKASUJI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI

2005

Overexpression, purification, crystallization and crystallographic analysis of CopK of Cupriavidus metallidurans, in Acta Crystallogaphica section F-Structural Biology and Crystallization ommunications, volume 61, issue 9, pp. 825-827
Catherine TRICOT, Sebastien VAN AELST, Ruddy WATTIEZ, Max MERGEAY, Victor STALON, Johan WOUTERS

2005

1-Benzhydryl-3-Pheylurea and 1-Benzhydryl-3-Phenythiourea derivatives - New templates among the CB1 cannbinoid receptor inverse agonists, in Journal of Medicinal Chemistry, volume 48, issue 23, pp. 7486-7490
Johan WOUTERS, GG MUCCIOLI, GKE SCRIBA, W POPPITZ, JH POUPEART, D LAMBERT

2005

Determination of physical changes of inulin related to sorption isotherms: an X-ray diffraction, modulated differential scanning calorimetry and environmental scanning electron microscopy study, in Carbohydrate Polymers, volume 63, issue 2, pp. 210-217
S. RONKART, C. BLECKER, C. FOUGNIES, J.C. VAN HERCK, Johan WOUTERS, M. PAQUOT

2005

Rototranslational sum rules for static and dynamic polarisabilities, in Computer physics communications, volume 173, pp. 131-139
Olivier QUINET, Benoît CHAMPAGNE, Paolo LAZZERETTI

2005

Head-on immobilization of DNA fragments on CVD-diamond layers, in Materials Science Forum, volume 492, pp. 267-272
S WENMACKERS, P CHRISTIAENS, W DEFERME, M DAENEN, K HAENEN, M NESLADEK, P WAGNER, V VERMEEREN, L MICHIELS, M VANDEVEN, M AMELOOT, Johan WOUTERS, Zineb MEKHALIF, L NAELAERTS

2005

Cumulative Coordinate Technique for Approximation of High Atomic Multipole Moments of Aluminophosphate Sieves on the Basis of Electron Densities Calculated with DFT methods, in Internat. J. Quantum Chem., volume 101, pp. 807-818
Alexandre LARIN, Victor PARBUZIN, Daniel VERCAUTEREN

2005

Density functional theory investigation of the stereochemistry effects on ¹H and ¹³C NMR chemical shifts of poly(vinyl chloride) oligomers, in Chemical Physics Letters, volume 411, issue 1-3, pp. 207-213
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Joris WIEME, Marie-Françoise REYNIERS, Guy MARIN, Peter ADRIAENSENS, Jan GELAN

2005

Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations, in Chemical physics letters, volume 407, issue 4-6, pp. 372-378
Benoît CHAMPAGNE, Edith BOTEK, Olivier QUINET, Masayoshi NAKANO, Ryohei KISHI, Tomoshige NITTA, Kizashi YAMAGUCHI

2005

Simulation of UV/Visible Absorption Spectra of (alpha-diimine)nickel(II) Catalysts by Time-Dependent Density Functional Theory., in International Journal of Quantum Chemistry, volume 101, issue 6, pp. 840-848
Valérie CAVILLOT, Benoît CHAMPAGNE

2005

Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains, in Chemical physics letters, volume 412, issue 1-3, pp. 217-222
Milena SPASSOVA, Benoît CHAMPAGNE, Bernard KIRTMAN

2005

Hyper-Rayleigh scattering of neutral and charged helicenes, in Chem. Phys. Lett, volume 412, issue 4-6, pp. 274-279
Edith BOTEK, Milena SPASSOVA, Benoît CHAMPAGNE, Inge ASSELBERGHS, André PERSOONS, Koen CLAYS

2005

Vibrational Raman optical activity as a mean for revealing the helicity of oligosilanes: a quantum chemical investigation, in J. Chem. Phys., volume 122, pp. 214304-8
Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE

2005

Density-functional theory (hyper)polarizabilities of push-pull π-conjugated systems: treatment of exact exchange and role of correlation, in Journal of chemical physics, volume 123, issue 1, pp. 14309
Felipe BULAT, Alejandro TORO-LABBÉ, Benoît CHAMPAGNE, Bernard KIRTMAN, Weitao YANG

2005

Modeling the electric field thrid-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model, in Physical Chemistry Chemical Physics, volume 7, issue 18, pp. 3284-3289
Maxime GUILLAUME, Benoît CHAMPAGNE

2005

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of odel open-shell Pi-conjugated systems, in Journal of chemical physics, volume 122, issue 11, pp. 114315-12
Benoît CHAMPAGNE, Edith BOTEK, Masayoshi NAKANO, Tomoshige NITTA, Kizashi YAMAGUCHI

2005

Nonlinear optical properties of spincoated films of chiral polythiophenes, in Chemical physics letters, volume 404, issue 1-3, pp. 112-115
T. VERBIEST, S. SIONCKE, G. KOECKELBERGHS, C. SAMYN, A. PERSOONS, Edith BOTEK, Jean-Marie ANDRÉ, Benoît CHAMPAGNE

2005

TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives, in J. Chem. Theory Comput., volume 1, pp. 444-452
Olivier QUINET, Vincent LIÉGEOIS, Benoît CHAMPAGNE

2005

A proposal of spin- and charge-modulated open-shell nonlinear optical systems, in Synthetic metals, volume 154, pp. 309-312
Masayochi NAKANO, Benoît CHAMPAGNE, Edith BOTEK, R. KISHI, Tomoshige NITTA, Kizashi YAMAGUCHI

2005

Charge distributions in polyacetylene chains containing a positively charged defect, in International Journal of Quantum Chemistry, volume 104, issue 3, pp. 354-366
Valentin MONEV, Benoît CHAMPAGNE, Milena SPASSOVA

2005

Modeling vibrational spectroscopies - Introduction: introduction, in International Journal of Quantum Chemistry, volume 104, issue 5, pp. 587-588
Benoît CHAMPAGNE, Yngve ÖHRN

2005

Acido- and phototriggered NLO properties enhancement, in Journal of physical chemistry B, volume 109, issue 22, pp. 11139-11150
Lionel SANGUINET, Jean-Luc POZZO, Vincent RODRIGUEZ, Frédéric ADAMIETZ, Fréféric CASTET, Laurent DUCASSE, Benoît CHAMPAGNE

2005

Spin state dependence of second hyperpolarizabilities of diradical molecules, in Nonlinear Optics. Quantum Optics, volume 34, pp. 33-36
Ryohei KISHI, Masayochi NAKANO, Nozomi NAKAGAWA, Tomoshige NITTA, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI

2005

Use of specific functionalised tips with STM: A new identification method of ester groups and their molecular structure in self-assembled overlayers, in Chemistry: A European Journal, volume 11, issue 14, pp. 4185-4190
Cedric VOLCKE, Priscilla SIMONIS, François DURANT, Paul THIRY, Philippe LAMBIN, Christine CULOT, Christophe HUMBERT

2005

Structure moléculaire, propriétés des matériaux et chimie in silico, in Chimie nouvelle, volume 23, issue 88, pp. 2-8
Benoît CHAMPAGNE

2005

Comment on Physical limits on electronic nonlinear molecular susceptibilities, in Physical review letters, volume 9510, issue 10, pp. 9401-9401
Benoît CHAMPAGNE, Bernard KIRTMAN

2005

Correlation between the Atomic Multipole Moments and the Charges of the Neighboring Atoms as a Method for Estimating the Electrostatic Field Strength in Crystals, in Rus. J. Phys. Chem. Engl. Transl., volume 79, pp. 1709-1719
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN

2005

Improvement of X-Ray Diffraction Geometry of Water Physisorbed in Zeolites on the Basis of Periodic Hartree-Fock Calculations, in Internat. J. Quantum Chem., volume 102, pp. 971-979
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN

2005

Hyperpolarizability density of the enhancement interaction hyperpolarizability of PI-conjugated oligomers by intermolecular interaction, in International journal of quantum chemistry, volume 102, issue 5, pp. 702-710
M NAKANO, R KISHI, T NITTA, Benoît CHAMPAGNE, Edith BOTEK, K YAMAGOCHI

2005

Evaluation of Electric Field within Pores of Aluminophosphate Sieves, in Internat. J. Quantum Chem., volume 105, pp. 839-856
Alexandre LARIN, Carine HANSENNE, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN

2005

Vibrational spectroscopies - Description of general analytical TDHF schemes for their simulation, in International journal of quantum chemistry, volume 104, issue 5, pp. 727-743
Olivier QUINET

2005

AB-INITIO prediction of extremely large 1st hyperpolarizability of polyphosphaacetylene and polyphosphasilyne, in Chemical Physics Letters, volume 416, issue 4-6, pp. 277-281
DY ZHANG, C POUCHAN, Eric PERPÈTE, Denis JACQUEMIN

2005

Approximation of the Electrostatic Potential in Aluminophosphates, in Rus. J. Phys. Chem. Engl. Transl. , volume 79, pp. 986-992
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN

2005

Theoretical investigation of the absorption spectrum of thioindigo dyes, in Journal of molecular structure: THEOCHEM, volume 731, issue 1-3, pp. 67-72
Denis JACQUEMIN, Julien PREAT, Valérie WATHELET, Eric PERPÈTE

2005

Theoretical investigations of the UV spectra of coumarin derivatives, in Chemical physics letters, volume 415, issue 1-3, pp. 20-24
Julien PREAT, Denis JACQUEMIN, Eric PERPÈTE

2004

Hierarchical analysis of promolecular full electron density distributions: Description of protein structure fragments, in Acta Cryst D., volume 60, pp. 1254-1265
Laurence LEHERTE

2004

Structures and properties of polyphosphinoborane: an oligomeric theoretical study, in Macromolecules, volume 37, pp. 1009-1015
Denis JACQUEMIN, Christophe LAMBERT, Eric PERPÈTE

2004

Simple Theoretical Estimation of the Dielectric Strength of Gases, in IEEE Trans. Dielec. El. Ins., volume 11, pp. 946-948
Nathalie MEURICE, Eric SANDRE, Antoine ASLANIDES, Daniel VERCAUTEREN

2004

Theoretical study of dehydrogenation effects upon the first hyperpolarizability of polyphosphinoborane, in Journal of physical chemistry. A, volume 108, pp. 500-506
Denis JACQUEMIN

2004

Aerosolization properties, surface composition and physical state of spray-dried protein powders, in Journal of Controlled Release, volume 99, pp. 357-367
Cynthia BOSQUILLON, P.G. ROUXHET, F. AHIMOU, D. SIMON, Christine CULOT, Véronique PRÉAT, R VANBEVER

2004

Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes, in J. Chem. Phys., volume 120, issue 4, pp. 2042-2048
Edith BOTEK, Benoît CHAMPAGNE, Mohamed Ridha TURKI, Jean-Marie ANDRÉ

2004

Semiempirical time-dependent unrestricted Hartree-Fock approach for the determination of molecular linear and nonlinear optical properties, in Chem. Phys. Lett., volume 387, pp. 130-135
Edith BOTEK, Benoît CHAMPAGNE

2004

Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether, in Theoretical chemistry accounts, volume 111, pp. 390-394
Olivier QUINET, Benoît CHAMPAGNE

2004

Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral π-conjugated system, in J. Phys. Chem. A, volume 108, issue 18, pp. 4105-4111
Masayoshi NAKANO, Tomoshige NITTA, Kizashi YAMAGUCHI, Benoît CHAMPAGNE, Edith BOTEK

2004

Theoretical investigation of substituted anthraquinone dyes, in Journal of chemical physics, volume 121, issue 4, pp. 1736-1743
Denis JACQUEMIN, Julien PREAT, Magali CHARLOT, Valérie WATHELET, Jean-Marie ANDRÉ, Eric PERPÈTE

2004

Effects of chain substitution on the structures and properties of polyphosphinoborane, in Macromolecules, volume 37, pp. 5040-5046
Denis JACQUEMIN, Valérie WATHELET, Eric PERPÈTE

2004

Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: an assessment of electron correlation contributions, in Journal of chemical physics, volume 121, issue 9, pp. 4389-4396
Denis JACQUEMIN, Jean-Marie ANDRÉ, Eric PERPÈTE

2004

Similarities between Atomic Propreties in Dense and Open Aluminophosphate Sieves, in Studies in Surface Science and Catalysis, volume 154, pp. 1230-1237
Alexandre LARIN, Florence PORCHER, Emmanuel AUBERT, Mohamed SOUHASSOU, Daniel VERCAUTEREN

2004

Theoretical investigation of the linear and second-order nonlinear susceptibilities on the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal, in J. Chem. Phys., volume 121, issue 15, pp. 7390-7400
Maxime GUILLAUME, Edith BOTEK, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE

2004

Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses, in ChemPhysChem, volume 5, pp. 1438-1442
Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Edith BOTEK, Emanuela LICANDRO, Stefano MAIORANA, Alberto BOSSI, Koen CLAYS, André PERSOONS

2004

Molecule orientation in self-assembled monolayers determined by infrared-visible sum-frequency generation spectroscopy, in Applied Surface Science, volume 237, issue 1-4, pp. 444-449
Alaa Addin MANI, Zachary D. SCHULTZ, Benoît CHAMPAGNE, Christophe HUMBERT, Laurent DREESEN, Andrew A. GEWIRTH, Jeffrey O. WHITE, Paul THIRY, André PEREMANS, Yves CAUDANO

2004

Multichromophoric dendrimers as single-photon sources: a single-molecule study, in Journal of physical chemistry B, volume 108, pp. 16686-16696
Sadahiro MASUO, Tom VOSCH, Mircea COTLET, Philip TINNEFELD, Satoshi HABUCHI, Toby BELL, Ingo OESTERLING, David BELJONNE, Benoît CHAMPAGNE, Klaus MÜLLEN, Markus SAUER, Johan HOFKENS, Frans DE SCHRYVER

2004

Dipole polarizability and second hyperpolarizability of difluoroacetylene: basis set dependence and electron correlation effects, in Journal of computational methods in sciences and engineering, volume 4, pp. 251-265
Miroslav MEDVED, Benoît CHAMPAGNE, Jozef NOGA, Eric PERPÈTE

2004

Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree-Fock, Møller-Plesset second-order perturbation theory, and density functional theory approaches, in PCCP. Physical chemistry chemical physics, volume 6, pp. 3167-3174
Benoît CHAMPAGNE

2004

Polarization effects of the hyper-Raman spectra of carbon tetrachloride: a joint experimental-theoretical study, in Journal of chemical physics, volume 121, issue 10, pp. 4705-4710
Olivier QUINET, Benoît CHAMPAGNE, Vincent RODRIGUEZ

2004

Modelisation of the electric field linear response of an infinite aggregate of all-trans hexatriene chains by electrostatic interaction model, in Structural chemistry, volume 15, issue 5, pp. 385-390
Maxime GUILLAUME, Benoît CHAMPAGNE

2004

Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH, in Chemical physics letters, volume 380, pp. 549-555
Robert ZALESNY, Wojciech BARTKOWIAK, Benoît CHAMPAGNE

2004

Solvent effects on the geometry and first hyperpolarizability of polymethineimine, in Journal of molecular structure, volume 710, pp. 13-17
Denis JACQUEMIN, Xavier ASSFELD, Eric PERPÈTE

2004

Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of π-conjugated oligomers by intermolecular interaction, in International journal of quantum chemistry, volume 102, pp. 702-710
Masayoshi NAKANO, Ryohei KISHI, Tomoshige NITTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI

2004

Three 5H-indeno[1,2-c]pyridazin-5-one derivatives, potent type-B monoamine oxidase inhibitors, in Acta crystallographica. Section C: Crystal structure communications, volume C60, pp. o623-o626
Raphael FRÉDÉRICK, Bernadette NORBERG, François DURANT, Frédéric OOMS, Johan WOUTERS

2004

Design, Synthesis, and Pharmacological Evaluation of Pyridinic Analogues of Nimesulide as Cyclooxygenase-2 Selective Inhibitors., in J Med Chem, volume 47, issue 27, pp. 6749-6759
Fabien JULEMONT, Xavier DE LEVAL, Catherine MICHAUX, JF RENARD, JY WINUM, JL MONTERO, Jacques DAMAS, Jean-Michel DOGNE, Bernard PIROTTE

2004

New COX-2/5-LOX inhibitors: apoptosis-inducing agents potentially useful in prostate cancer chemotherapy, in Journal of medicinal chemistry, volume 47, issue 25, pp. 6195-6206
Nicole POMMERY, Thierry TAVERNE, Aurélie TELLIEZ, Laurence GOOSSENS, Caroline CHARLIER, Jean POMMERY, Jean-François GOOSSENS, Raymond HOUSSIN, François DURANT, Jean-Pierre HÉNICHART

2004

Evaluation of the Protein Solvent-Accessible Surface Using Reduced Representations in Terms of Critical Points of the Electron Density, in J. Comput. Chem., volume 25, pp. 1117-1126
Andy BECUE, Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN

2004

Theoretical Analysis of the Synergism in the Dielectric Strength for SF6/CF4 Mixtures, in J. Appl. Phys., volume 96, pp. 109-117
Alexandre LARIN, Nathalie MEURICE, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN

2004

Theoretical study on the second hyperpolarizabilities of open-shell p-conjugated systems with and without charged defect., in Proceedings of CIMTEC: Computational Modelling and Simulation of materials III, part A, , volume 863
M NAKANO, Benoît CHAMPAGNE, Edith BOTEK, R KISHI, T NITTA, K YAMAGUCHI

2004

Structural investigation of reconstituted high density lipoproteins by scanning tunnelling microscopy, in Applied Surface Science, volume 230, pp. 151-157
Christine CULOT, François DURANT, Sorin Dan LAZARESCU, Paul THIRY, B. VANLOO, M.Y. ROSSENEU, L. LINS, Robert BRASSEUR

2004

Hyperpolarizability Density Analysis of the Enhancement of Second Hyperpolarizability of p-Conjugated Oligomers by Intermolecular Interaction., in Int. J. Quantum Chem. in press., volume 102, pp. 702
M NAKANO, R KISHI, T NITTA, Benoît CHAMPAGNE, Edith BOTEK, K YAMAGUCHI

2004

Structural approach for COX-2 inhibition, in Mini-reviews in medicinal chemistry, volume 4, pp. 603-615
Catherine MICHAUX, Caroline CHARLIER

2004

Design synthesis and pharmacological evaluation of pyridinic analogs of nimesulide as cyclooxygenase-2 slective inhibitors, in Journal of Medicinal Chemistry, volume 47, issue 27, pp. 6749-6759
F JULEMONT, X DELEVAL, Catherine MICHAUX, JF RENARD, JY WYNUM, JL MONTERO, Jean-Michel DOGNÉ, J DAMAS, B PIROTTE

2004

Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands, in J. Chem. Inf. Comput. Sci., volume 44, pp. 1394-1401
John BINAME, Nathalie MEURICE, Laurence LEHERTE, Janice GLASGOW, Suzanne FORTIER, Daniel VERCAUTEREN

2004

1-[4-(Methylsulfonyl)phenyl]-5-phenyl-1H-pyrazole derivatives, in Acta Crystallographica.Section C: Crystal structure communications, volume C60, pp. o648-o652
Caroline CHARLIER, Bernadette NORBERG, Laurence GOOSSENS, Jean-Pierre HÉNICHART, François DURANT

2004

Second-order nonlinear optical coefficient of polyphosphazene-based materials: a theoretical study, in Journal of chemical physics, volume 120, issue 19, pp. 9401-9409
Denis JACQUEMIN, Olivier QUINET, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

2004

First hyperpolarizability of polyaminoborane and polyiminoborane oligomers, in Journal of physical chemistry. A, volume 108, pp. 9260-9266
Denis JACQUEMIN

2004

Ab initio investigation of the structures and properties of polyaminoborane, in Journal of physical chemistry. A, volume 108, pp. 9616-9624
Denis JACQUEMIN, Eric PERPÈTE, Valérie WATHELET, Jean-Marie ANDRÉ

2004

Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene, in Journal of chemical physics, volume 120, issue 21, pp. 10317-10327
Denis JACQUEMIN, Eric PERPÈTE, Jean-Marie ANDRÉ

2003

Analytical time-dependent Hartree-Fock schemes for the evaluation of the hyper-Raman intensities: errata, in Journal of chemical physics, volume 118, issue 12, pp. 5692
Olivier QUINET, Benoît CHAMPAGNE

2003

Identification of free radicals trapped in solid methacrylated resins, in Journal of polymer science. Part A: Polymer chemistry, volume 41, pp. 1691-1699
Delphine TRUFFIER-BOUTRY, Xavier GALLEZ, Sophie DEMOUSTIER-CHAMPAGNE, Jacques DEVAUX, Michèle MESTDAGH, Benoît CHAMPAGNE, Gaëtane LELOUP

2003

Copolymerization effects upon the second-order NLO responses of polyacetylene/polymethineimine, in Macromolecules, volume 36, pp. 3980-3985
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

2003

Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers, in Chemical physics letters, volume 373, pp. 539-549
Benoît CHAMPAGNE, Denis JACQUEMIN, Feng Long GU, Yuriko AOKI, Bernard KIRTMAN, David BISHOP

2003

Large off-diagonal contribution to the second-order optical nonlinearities of Λ-shaped molecules, in Journal of physical chemistry A, volume 107, pp. 3942-3951
Mingli YANG, Benoît CHAMPAGNE

2003

Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters, in Chem. Phys. Lett., volume 370, pp. 197-203
Edith BOTEK, Benoît CHAMPAGNE

2003

Analytic ab initio determination of the IR intensities in stereoregular polymers, in Journal of chemical physics, volume 118, issue 9, pp. 3956-3965
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE

2003

Analytic ab initio determination of the elastic modulus in stereoregular polymers: analytical integral derivatives, long-range effects, implementation, and examples, in Journal of chemical physics, volume 118, issue 1, pp. 373-388
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE

2003

Versatile access to benzhydryl-phenylureas through an unexpected rearrangement during microwave-enhanced synthesis of hydantoins, in Organic letters, volume 5, issue 20, pp. 3599-3602
Giulio MUCCIOLI, Johan WOUTERS, Jacques POUPAERT, Bernadette NORBERG, Wolfgang POPPITZ, Gerhard SCRIBA, Didier LAMBERT

2003

Structural Identification of Local Maxima in Low-Resolution Promolecular Electron Density Distributions, in J. Phys. Chem. A, volume 107, pp. 9875-9886
Laurence LEHERTE, Laurent DURY, Daniel VERCAUTEREN

2003

Dual inhibition of cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) as a new strategy to provide safer non-steroidal anti-inflammatory drugs, in European journal of medicinal chemistry , volume 388, pp. 645-659
Caroline CHARLIER, Catherine MICHAUX

2003

Description of Protein-DNA Complexes in Terms of Electron-Density Topological Features, in Acta Cryst. D, volume 59, pp. 2150-2162
Andy BECUE, Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN

2003

A pharmacophore model for sulphonyl-urea (-cyanoguanidine) compounds with dual action, thromboxane receptor antagonists and thromboxane synthase inhibitors, in European Journal of Medicinal Chemistry, volume 38, pp. 703-710
Catherine MICHAUX, Jean-Michel DOGNÉ, Stéphanie ROLIN, Bernard MASEREEL, Johan WOUTERS, François DURANT

2003

Pharmacological evaluation of the novel thromboxane modulator BM-567 (I/II): effects of BM-567 on platelet function, in Prostaglandins Leukotrienes and Essential Fatty Acids, volume 68, pp. 49-54
Jean-Michel DOGNÉ, Xavier DE LEVAL, Philippe KOHL, V. SANNA, Stéphanie ROLIN, Catherine MICHAUX, M. MAUER, Jean-Louis DAVID, Bernard MASEREEL, Bernard PIROTTE

2003

Chimie in silico, passé, présent et futur, in Chimie nouvelle, volume 21, issue 82, pp. 66-72
Jean-Marie ANDRÉ

2003

Wavpred: a wavelet-based algorithm for the prediction of transmembrane proteins, in Comm. math. sci., volume 1, issue 1, pp. 44-56
Patrick FISCHER, Guy BAUDOUX, Johan WOUTERS

2003

8,8'-Dichloro-1,1',5,5'-tetrahydro-10,10'-bipyrrolo[1,2-b]isoquinoline-3,3'(2H,2'H)-dione, in Acta crystallographica. Section E: Structure reports, volume E59, pp. 1002-1003
Fabrice CAMUS, Bernadette NORBERG, Anne BOURRY, Rufine AKUÉ-GÉDU, Benoît RIGO, François DURANT

2003

The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers, in Theoretical chemistry accounts, volume 110, pp. 59-69
V. COROPCEANU, Jean-Marie ANDRÉ, M. MALAGOLI, Jean-Luc BRÉDAS

2003

Rational approaches towards reversible inhibition of type B monoamine oxidase: design and evaluation of a novel 5H-indeno[1,2-c]pyridazin-5-one derivative, in Bioorganic and medicinal chemistry letters, issue 13, pp. 69-73
Frédéric OOMS, Raphael FRÉDÉRICK, François DURANT, Jacobus PETZER , Neal CASTAGNOLI, JR, Cornelis VAN DER SCHYF, Johan WOUTERS

2003

Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability, in Journal of chemical physics, volume 118, issue 2, pp. 505-513
Olivier QUINET, Bernard KIRTMAN, Benoît CHAMPAGNE

2003

A rapid and efficient microwave-assisted synthesis of hydantoins and thiohydantoins, in Tetrahedron, volume 59, pp. 1301-1307
Giulio MUCCIOLI, Jacques POUPAERT, Johan WOUTERS, Bernadette NORBERG, Wolfgang POPPITZ, Gerhard SCRIBA, Didier LAMBERT

2003

Influence of Hydrogen Bonding on the Properties of Water Molecules Adsorbed in Zeolite Frameworks, in Internat. J. Quantum Chem., volume 92, pp. 71-84
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN

2003

Modeling of Copper(II) complexes with the SIBFA polarizable molecular mechanics procedure: application to a new class of HIV-1 protease inhibitors, in Journal of physical chemistry B, volume 107, pp. 10640-10652
Marie LEDECQ, Florence LEBON, François DURANT, Claude GIESSNER-PRETTRE, Antonio MARQUEZ, Nohad GRESH

2003

Investigation of the configuration of alkyl phenyl ketone phenylhydrazones from ab initio ¹H NMR chemical shif, in Organic and biomolecular chemistry, volume 1, pp. 3839-3844
Mahmoud TRABELSI, Mansour SALEM, Benoît CHAMPAGNE

2003

Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline, in Journal of molecular structure (Theochem), volume 633, pp. 199-2073
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN

2002

Structural approach of the mechanism of inhibition of a-chymotrypsin by coumarins, in Bioorganic & Medicinal Chemistry Letters, volume 12, issue 7, pp. 1109-1112
Johan WOUTERS, Marjorie HUYGENS, Lionel POCHET, Bernard PIROTTE, François DURANT, Bernard MASEREEL

2002

Intramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenes, in PCCP. Physical chemistry chemical physics, volume 4, pp. 5566-5571
Mingli YANG, Denis JACQUEMIN, Benoît CHAMPAGNE

2002

Time-dependent density functional theory simulation of UV/visible absorption spectra of zirconocene catalysts, in Chemical physics letters, issue 354, pp. 449-457
Valérie CAVILLOT, Benoît CHAMPAGNE

2002

Interaction between Probe Molecules and Zeolites. Part I: Pair-Wise Addition Scheme Applied to the Calculation of the Interaction Energy of CO and N2 Adsorbed in Na4Ca4A, in Phys. Chem. Chem. Phys., volume 4, pp. 2416-2423
Alexandre LARIN, Laurence LEHERTE, Daniel VERCAUTEREN

2002

Les polymères conjugués conducteurs d'électricité ou L'histoire du prix Nobel de chimie 2000, in Association belge des professeurs de physique et de chimie. Revue trimestrielle, issue 154, pp. 201-211
Jean-Marie ANDRÉ

2002

4-Methyl-2-[N-(3,4-methylenedioxybenzylidene)hydrazino]thiazole and its reduction product, 4-methyl-2-[N-(3,4-methylenedioxybenzylidene)hydrazono]-4,5-dihydrothiazole, in Acta crystallographica. Section C: Crystal structure communications, volume C, issue 58, pp. 69-71
Johan WOUTERS, Bernadette NORBERG, Salvatore GUCCIONE

2002

N-tert-Butyl-N'-(2-cyclohexylamino-5-nitrobenzenesulfonyl)urea, BM531, a dual-acting agent for thromboxane receptor antagonism and thromboxane synthase inhibition, in Acta crystallographica. Section C: Crystal structure communications, issue C58, pp. 621-623
Catherine MICHAUX, Jean-Michel DOGNÉ, Bernadette NORBERG, François DURANT, Bernard MASEREEL

2002

2-(2,4-Dibromophenylamino)-7-nitrobenzisoselenazol-3-one, in Acta crystallographica. Section E: Structure reports online, issue E58, pp. 828-830
Léon DUPONT, Mouslim MESSALI, Léon CHRISTIAENS, Guy EVRARD

2002

Convergence of exchange lattice summations in direct-space polymer calculations, in International journal of quantum chemistry, volume 89, pp. 452-463
Denis JACQUEMIN, Joseph FRIPIAT, Benoît CHAMPAGNE

2002

Investigation of the frequency-dispersion effects on the Raman spectra of small polyenes, in International journal of quantum chemistry, volume 89, pp. 341-348
Olivier QUINET, Benoît CHAMPAGNE

2002

Analytical time-dependent Hartree-Fock schemes for the evaluation of the hyper-Raman intensities, in Journal of chemical physics, volume 117, issue 6, pp. 2481-2488
Olivier QUINET, Benoît CHAMPAGNE

2002

Quantum-chemistry simulations of second-harmonic and sum-frequency generation of organic layers, in Applied physics. B: Lasers and optics, volume 74, pp. 627-634
Edith BOTEK, Benoît CHAMPAGNE

2002

Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains, in Journal of chemical physics, volume 116, issue 9, pp. 3935-3946
Benoît CHAMPAGNE, Milena SPASSOVA, Jean-Benoit JADIN, Bernard KIRTMAN

2002

Synthesis and activity of a new methoxytetrahydropyran derivative as dual cyclooxygenase-2/5-lipoxygenase inhibitor, in Bioorganic and medicinal chemistry letters, issue 12, pp. 779-782
Sabine BARBEY, Laurence GOOSSENS, Thierry TAVERNE, Joséphine CORNET, Valérie CHOESMEL, Céline ROUAUD, Gilles GIMENO, Sylvie YANNIC-ARNOULT, Catherine MICHAUX, Caroline CHARLIER, Raymond HOUSSIN, Jean-Pierre HÉNICHART

2002

Transfert d'électrons: des polymères conducteurs d'électricité aux diodes organiques électroluminescentes ou Une avalanche de Prix Nobel, in Académie royale de Belgique. Classe des sciences. Bulletin, volume 7-12, pp. 273-289
Jean-Marie ANDRÉ, Jean-Luc BRÉDAS

2002

8-Chloro-6-(3-dimethylaminopropylamino)-11H-pyrido[2,3-b][1,4]benzodiazepine, in Acta crystallographica. Section E: Structure reports online, issue E58, pp. 69-71
Léon DUPONT, Laurence EYROLLES, Guy EVRARD, Jacques DELARGE, Jean-François LIÉGEOIS

2002

N-(3-Phenoxy-4-pyridinio)methane-sulfonamidate, in Acta crystallographica. SectionC: Crystal structure communications, issue C58, pp. 88-89
Catherine MICHAUX, Caroline CHARLIER, Fabien JULÉMONT, Jean-Michel DOGNÉ, Xavier DE LEVAL, Bernadette NORBERG, Bernard PIROTTE, François DURANT

2002

First hyperpolarizability of H-(BN)_N-H oligomers: analysis of geometry, asymmetry and delocalization effects, in PCCP: physical chemistry chemical physics, volume 4, pp. 432-440
Denis JACQUEMIN, Eric PERPÈTE, Benoît CHAMPAGNE

2002

Application of a Kohonen Neural Network to the Analysis of Data Regarding the Alkylation of Toluene with Methanol Catalyzed by ZSM-5 Type Zeolites, in Comp. & Chem., volume 26, pp. 557-572
Joachim PETIT, Jure ZUPAN, Laurence LEHERTE, Daniel VERCAUTEREN

2002

Exchange contributions in the electronic structure of systems with 1D-periodicity: importance and computation, in International journal of quantum chemistry, volume 90, pp. 587-593
Joseph DELHALLE, Joseph FRIPIAT, Frank HARRIS

2002

Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study, in Journal of the American chemical society, issue 124, pp. 10519-10530
V. COROPCEANU, M. MALAGOLI, Jean-Marie ANDRÉ, Jean-Luc BREDAS

2002

Exchange contributions in the electronic structure of systems with 1D-periodicity importance and computation, in International Journal of Quantum Chemistry, volume 90, pp. 587-593
Joseph DELHALLE, Joseph FRIPIAT, Frank HARRIS

2002

Virtues and potentialities of the Fourier transform method for electronic structure calculations of 1-D periodic systems at the Hartree-Fock level and beyond, in International journal of quantum chemistry, volume 90, pp. 1326-1333
Joseph DELHALLE, Joseph FRIPIAT, Frank HARRIS

2002

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems, in Journal of computational chemistry, volume 23, issue 15, pp. 1430-1444
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Erik DEUMENS, Yngve ÖHRN

2002

Ab Initio Investigations of Polymethineimine Chains for Nonlinear Optics, in Recent Res. Devel. Phys. Chem., volume 6, pp. 145-165
Denis JACQUEMIN, Eric PERPÈTE, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, B KIRTMAN

2002

Erratum - Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction, in Journal of computational chemistry, volume 23, pp. 1495-1496
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN

2002

Coupled-Perturbed Hartree-Fock Treatment of Infinie Periodic Systems: Application to Static Polarizabilities and Hyperpolarizabilities of Polydiacetylene, Polybutatriene and Interacting Pairs of Polyacetylene Chains, in Int. J. Quantum Chem., volume 90, pp. 709-718
Bernard KIRTMAN, Benoît CHAMPAGNE, Feng GU, David BISHOP

2002

Microwave Promoted Synthesis of 4,7-Dihydro-1H-imidazo(4,5-e)-1,2,4-triazepin-8-ones as Ring-expanded Hypoxanthine Analogues.
Pierre RABOISSON, Bernadette NORBERG, J. Richard CASIMIR, Jean-Jacques BOURGUIGNON

2002

Studies on Pyrrolidinones : Some Attempts to Improve the Synthesis of Methyl N-(3,4,4',5-Tetramethoxybenzhydryl)pyroglutamate (HEI81) by Using N-Acyl Iminium Salts Methodologies., in Journal of Heterocyclic Chemistry, volume 39, pp. 109-118
Anne BOURRY, Franck PITARD, Benoît RIGO, Gérard SANZ, Fabrice CAMUS, Bernadette NORBERG, François DURANT, Daniel COUTURIER

2002

Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters, in International journal of quantum chemistry, volume 90, pp. 1378-1387
Maxime GUILLAUME, Edith BOTEK, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE

2002

Spectral and crystallographic study of pyridinic analogues of nimesulide: determination of the active form of methanesulfonamides as COX-2 selective inhibitors, in Journal of medicinal chemistry, volume 45, issue 23, pp. 5182-5185
Fabien JULÉMONT, Xavier DE LEVAL, Catherine MICHAUX, Jacques DAMAS, Caroline CHARLIER, François DURANT, Bernard PIROTTE, Jean-Michel DOGNÉ

2002

Ethyl 2-(cyclopentyloxy)-5-ethyl-4-hydroxy-6-methylnicotinate, in Acta crystallographica. Section E: Structure reports online, issue 58, pp. 964-965
Sandro BOLAND, Christine CAUVIN, Bernadette NORBERG, Kiet LE VAN, Benoit GEORGES, Laszlo HEVESI, François DURANT

2002

Comparison of 3D structures and AT₁ binding properties of pyrazolidine-3,5-diones and tetrahydropyridazine-3,6-diones with parent antihypertensive drug irbesartan, in Journal of medicinal chemistry, volume 45, issue 21, pp. 4794-4798
Bertrand LE BOURDONNEC, Christine CAUVIN, Emmanuelle MEULON, Saïd YOUS, Jean-François GOOSSENS, François DURANT, Raymond HOUSSIN, Jean-Pierre HÉNICHART

2002

Structure of carbon nanotubes probedby local and global probes, in Carbon, volume 40, pp. 1635-1648
Philippe LAMBIN, Annick LOISEAU, Christine CULOT, Laszlo BIRO

2002

Microwave promoted synthesis of 4,7-dihydro-1H-imidazo[4,5-e]-1,2,4-triazepin-8-ones as ring-expanded hypoxanthine analogues, in Synlett, issue 3, pp. 519-521
Pierre RABOISSON, Bernadette NORBERG, J. Richard CASIMIR, Jean-Jacques BOURGUIGNON

2002

Comparison of Small Size Alumino- and Borosilicates Optimised by Periodic Hartree-Fock, in Studies in Surface Science and Catalysis, volume 142, pp. 1987-1994
Alexandre LARIN, Daniel VERCAUTEREN

2002

Differences between the CO and NO Properties for Stability of Alkali Metal Complexes Me(XO)n+, X= C or N, in Internat. J. Quantum Chem., volume 90, pp. 541-548
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN

2002

Interaction between Probe Molecules and Zeolites. Part II: Interpretation of the IR of CO and N2 Adsorbed in NaY and NaRbY, in Phys. Chem. Chem. Phys., volume 4, pp. 2424-2433
Alexandre LARIN, Daniel VERCAUTEREN, Carlo LAMBERTI, Silvia BORDIGA, Adriano ZECCHINA

2002

Metal-organic compounds: a new approach for drug discovery. N1-(4-methyl-2-pyridyl)-2,3,6-trimethoxybenzamide copper(II) complex as an inhibitor of human immunodeficiency virus 1 protease, in Biochemical pharmacology, volume 63, pp. 1863-1873
Florence LEBON, Nicole BOGGETTO, Marie LEDECQ, François DURANT, Zohra BENATALLAH, Sames SICSIC, René LAPOUYADE, Olivier KAHN, Ange MOUITHYS-MICKALAD, Ginette DEBY-DUPONT, Michèle REBOUD-RAVAUX

2002

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction: erratum, in Journal of computational chemistry, volume 23, issue 15, pp. 1495-1496
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN

2001

Dynamics of Benzene in Zeolite KL, in J. Mol. Catal. A, volume 166, pp. 147-165
Carine HANSENNE, Fabien JOUSSE, Laurence LEHERTE, Daniel VERCAUTEREN

2001

Second-order ab initio Møller-Plesset study of optimum chain length for total (electronic plus vibrational) Β(-ω_σ;ω₁,ω₂) of a prototype push-pull polyene, in Journal of physical chemistry. A, issue 105, pp. 9748-9755
Denis JACQUEMIN, Benoît CHAMPAGNE, Eric PERPÈTE, Josep LUIS, Bernard KIRTMAN

2001

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction, in Journal of computational chemistry, volume 22, issue 16, pp. 1920-1932
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN

2001

Sum-frequency generation first hyperpolarizability from time-dependent Hartree-Fock method, in International journal of quantum chemistry, volume 85, pp. 463-468
Olivier QUINET, Benoît CHAMPAGNE

2001

Intervalence Transition in Triarylamine Mixed-valence Systems: A Time Dependent Density Functional Theory Study, in Journal of Chemical Physics, volume 115, pp. 10409-10416
V COROPCEANU, M MALAGOLI, Jean-Marie ANDRÉ, JL BRÉDAS

2001

Cumulative Coordinates for Approximations of Atomic Multipole Moments in Cationic Forms of Aluminosilicates, in Studies in Surface Science and Catalysis, volume 135, pp. 27/1-27/9
Alexandre LARIN, Daniel VERCAUTEREN

2001

Long-range effects in optimizing the geometry of stereoregular polymers. 4: Explicit determination of the helical angle, in International journal of quantum chemistry, volume 85, pp. 539-545
Denis JACQUEMIN, Benoît CHAMPAGNE

2001

Pyrazolidine-3,5-dione angiotensin-II receptor antagonists, in Acta crystallographica. Section C: Crystal structure communications, volume C, issue 57, pp. 1330-1332
Christine CAUVIN, Bertrand LE BOURDONNEC, Bernadette NORBERG, Jean-Pierre HÉNICHART, François DURANT

2001

FJ6, N-methyl-N-(4-nitro-2-phenoxyphenyl)-methanesulfonamide, in Acta crystallographica. Section E: Structure reports, volume E, issue 57, pp. 1012-1013
Catherine MICHAUX, Caroline CHARLIER, Fabien JULÉMONT, Bernadette NORBERG, Jean-Michel DOGNÉ, François DURANT

2001

Synthesis and structural analysis of the copper(II) complexes of N2-(2-pyridylmethyl)-2-pyridinecarboxamide, in Journal of Inorganic Biochemistry, issue 86, pp. 547-554
Florence LEBON, Marie LEDECQ, Marc DIEU, Catherine DEMAZY, José REMACLE, René LAPOUYADE, Olivier KAHN, François DURANT

2001

Activity of a novel dual thromboxane A2 receptor antagonist and thromboxane synthase inhibitor (BM-573) on platelet function and isolated smooth muscles., in Prostaglandins Leukotrienes and Essential Fatty Acids, volume 65, pp. 67-72
Stéphanie ROLIN, Jean-Michel DOGNÉ, Catherine MICHAUX, Jacques DELARGE, Bernard MASEREEL

2001

Evaluation of classical NSAIDs and COX-2 selective inhibitors on purified ovine enzymes and human whole blood, in Prostaglandins Leukotrienes and Essential Fatty Acids, volume 64, pp. 211-216
Xavier DE LEVAL, Jacques DELARGE, Philippe DEVEL, Phillipe NEVEN, Catherine MICHAUX, Bernard MASEREEL, Bernard PIROTTE, Jean-Louis DAVID, Yves HENROTIN, Jean-Michel DOGNÉ

2001

A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds, in J. Chem. Inf. Comput. Sci., volume 41, pp. 1437-1445
Laurent DURY, Thibaud LATOUR, Laurence LEHERTE, Frédéric BARBERIS, Daniel VERCAUTEREN

2001

Approximation of the Mulliken Charges and Dipole Moments of the Oxygen Atoms of Aluminophosphate Sieves, in J. Mol. Catal. A, volume 166, pp. 73-85
Alexandre LARIN, Daniel VERCAUTEREN

2001

Quadrupole Coupling Constants CQQ for 2H, 27Al, and 17O Atoms Calculated at the Periodic Hartree-Fock Level for Understanding the Geometry of H-Form Aluminosilicates, in Int. J. Quantum Chem., volume 82, pp. 182-192
Alexandre LARIN, Daniel VERCAUTEREN

2001

Cumulative Coordinates for Approximations of High-Order Atomic Multipole Moments in Aluminosilicate and Aluminophosphate Sieves, in Int. J. Quantum Chem., volume 83, pp. 70-85
Alexandre LARIN, Daniel VERCAUTEREN

2001

Lower Order Atomic Multipole Moments of the Oxygen Atoms of "Small Size" H-Form Aluminosilicate Frameworks, in J. Mol. Catal. A , volume 168, pp. 123-138
Alexandre LARIN, Daniel VERCAUTEREN

2001

Simple scheme to evaluate crystal nonlinear susceptibilities: semiempirical AM1 model investigation of 3-methyl-4-nitroaniline crystal, in The journal of physical chemistry. A, volume 105, issue 8, pp. 1366-1370
Frédéric CASTET, Benoît CHAMPAGNE

2001

Möbius strip versus linear and cyclic polyacenes: a Hückel and semiempirical investigation, in Theoretical chemistry accounts, volume 105, pp. 431-436
Maxime GUILLAUME, Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ

2001

Linear, cyclic, and Möbius strip polyacenes: the influence of the topology on the size-dependent HOMO-LUMO energy gap, in International journal of quantum chemistry, volume 84, pp. 607-616
Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Eric PERPÈTE, Maxime GUILLAUME

2001

Time-dependent Hartree-Fock schemes for analytical evaluation of the Raman intensities, in Journal of chemical physics, volume 115, issue 14, pp. 6293-6299
Olivier QUINET, Benoît CHAMPAGNE

2001

Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains, in Journal of chemical physics, volume 115, issue 14, pp. 6766-6774
Denis JACQUEMIN, David BELJONNE, Benoît CHAMPAGNE, Victor GESKIN, Jean-Luc BRÉDAS, Jean-Marie ANDRÉ

2001

La banque de données structurales de Cambridge, un trésor d'informations, in Chimie nouvelle, issue 73, pp. 3230-3233
Luc VAN MEERVELT, Johan WOUTERS

2001

1,1'-(4-Methylbenzylidene)bis(5-oxopyrrolidine-2-carboxylic acid), in Acta Crystallographica , volume 57, pp. o439-o440
Fabrice CAMUS, Bernadette NORBERG, Anne BOURRY, Benoît RIGO, François DURANT

2001

Design, synthesis and biological evaluation of a sulfonylcyanoguanidine as thromboxane A₂ receptor antagonist and thromboxane synthase inhibitor, in Journal of Pharmacy and Pharmacology, issue 53, pp. 669-680
Jean-Michel DOGNÉ, Johan WOUTERS, Stéphanie ROLIN, Catherine MICHAUX, Lionel POCHET, François DURANT, Jacques DELARGE, Bernard MASEREEL

2001

Small molecule crystallography in drug design, in Current pharmaceutical design, issue 7, pp. 529-545
Johan WOUTERS, Frédéric OOMS

2001

Expression, purification, crystallization and preliminary X-ray analysis of the native class C β-lactamase from Enterobacter cloacae 908R and two mutants, in Acta crystallographica. Section D: Biological crystallography, issue 57, pp. 162-164
Johan WOUTERS, P. CHARLIER, D. MONNAIE, J.-M. FRÈRE, E. FONZÉ

2001

Structure determination and comparison of BM567, a sulfonylurea, with Terbogrel, two compounds with dual action, thromboxane receptor antagonism and thromboxane synthase inhibition, in Bioorganic and Medicinal Chemistry Letters, issue 11, pp. 1019-1022
Catherine MICHAUX, Stéphanie ROLIN, Jean-Michel DOGNÉ, François DURANT, Bernard MASEREEL, Jacques DELARGE, Johan WOUTERS

2001

MP2 correlation effects upon the electronic and vibrational properties of polyyne, in Journal of chemical physics, volume 114, issue 13, pp. 5917-5922
Tina POULSEN, Kurt MIKKELSEN, Joseph FRIPIAT, Denis JACQUEMIN, Benoît CHAMPAGNE

2001

Application of Multiresolution Analyses to Electron Density Maps of Small Molecules: Critical Point Representations for Molecular Superpositions, in J. Math. Chem., volume 29, issue 1, pp. 47-83
Laurence LEHERTE

2000

Empirical and molecular modeling study of the pyridinium species RHPP+, an abundant and potentially neurotoxic metabolite of haloperidol, in Journal of the Chemical society. Perkin transactions. 2, pp. 1781-1787
Frédéric OOMS, Sébastien DELVOSAL, Johan WOUTERS, François DURANT, Gisella DOCKENDOLF, Clinton VAN'T LAND, Thomas GLASS, Neal CASTAGNOLI, JR, Cornelis VAN DER SCHYF

2000

Optimizing the geometry of stereoregular polymers. 3: Polyyne and the basis set quasi-linear dependence, in International journal of quantum chemistry, volume 80, pp. 863-870
Denis JACQUEMIN, Benoît CHAMPAGNE

2000

Simulations of Low-Frequency Vibrations of Adsorbed Molecules in Zeolites, in J. Phys. IV France, volume 10, pp. 147-150
Fabien JOUSSE, Scott AUERBACH, Hervé JOBIC, Daniel VERCAUTEREN

2000

Topology prediction of Brucella abortus Omp2b and Omp2a porins after critical assessment of transmembrane Β strands prediction by several secondary structure prediction methods, in Journal of biomolecular structure and dynamics, volume 17, issue 4, pp. 747-757
Jean-Yves PAQUET, Carlota VINALS BASSOLS, Johan WOUTERS, Jean-Jacques LETESSON, Eric DEPIEREUX

2000

Molecular analysis of the Beta-polymorphic form of trielaidin: crystal structure at low temperature, in Acta crystallographica. Section B, issue B56, pp. 317-321
Christine CULOT, Bernadette NORBERG, Guy EVRARD, François DURANT

2000

Linear Dependence of the Interaction Energy on Intramolecular Distance for Adsorbed or Clustered Diatomic Molecules, in Mol. Phys., volume 98, pp. 1433-1439
Alexandre LARIN, Laurence LEHERTE, Daniel VERCAUTEREN, Dimitrii TRUBNIKOV

2000

Purification, cloning, and three-dimensional structure prediction of Micrococcus luteus FAD-containing tyramine oxidase, in Biochemical and biophysical research communications, issue 268, pp. 293-297
Jung Hyeob ROH, Johan WOUTERS, Eric DEPIEREUX, Hideaki YUKAWA, Masayuki INUI, Hiromichi MINAMI, Hideyuki SUZUKI, Hidehiko KUMAGAI

2000

Structural analysis of pyrrolidinones, in Acta crystallographica. Section C. Crystal structure communications, volume C, issue 56, pp. 193-196
Bernadette NORBERG, Fabrice CAMUS, Anne LEGRAND, Benoît RIGO, François DURANT, Johan WOUTERS

2000

Comment on Calculation of ab initio dynamic hyperpolarizabilities of polymers:: [J. Chem. Phys. 110, 2717 (1999)], in Journal of chemical physics, volume 112, issue 3, pp. 1616-1617
Denis JACQUEMIN, Benoît CHAMPAGNE

2000

Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems, in Journal of physical chemistry. A, volume 104, issue 20, pp. 4755-4763
Benoît CHAMPAGNE, Eric PERPÈTE, Denis JACQUEMIN, Stan VAN GISBERGEN, Evert-Jan BAERENDS, Chirin SOUBRA-GHAOUI, Kathleen ROBINS, Bernard KIRTMAN

2000

Structural Analysis of Pyrrolidinones, in Acta Crystallographica , volume 56, pp. 193-196
Fabrice CAMUS, Bernadette NORBERG, Anne LEGRAND, Benoît RIGO, François DURANT, Johan WOUTERS

2000

Approaches to the design of effective HIV-1 protease inhibitors, in Current medicinal chemistry, issue 7, pp. 455-477
Florence LEBON, Marie LEDECQ

2000

Studies on pyrrolidinones: synthesis and cyclization of N-[α-naphthyl-(3,4,5-trimethoxyphenyl)-methyl]pyroglutamic acid, in Journal of heterocyclic chemistry, volume 37, issue 37, pp. 215
Anne LEGRAND, Benoît RIGO, Jean-Pierre HÉNICHART, Bernadette NORBERG, Fabrice CAMUS, François DURANT, Daniel COUTURIER

2000

7-Nitroindazole, in Acta crystallographica. Section C: Crystal structure communications, issue 56
Frédéric OOMS, Bernadette NORBERG, Emre ISIN, Neal CASTAGNOLI, Cornelis VAN DER SCHYF, Johan WOUTERS

2000

A model for the complex between the hypoxia-inducible factor-1 (HIF-1) and its consensus DNA sequence, in Journal of Biomolecular Structure and Dynamics, volume 18, issue 2, pp. 169-179
Gaetan MICHEL, Emmanuel MINET, Isabelle ERNEST, Isabelle ROLAND, François DURANT, José REMACLE, Carine MICHIELS

2000

Molecular interaction between reversible MAO-A inhibitors and the enzyme: application to aryloxazolidinone, a prototype series, in Neurobiology, volume 8, issue 1, pp. 81-98
Frédéric OOMS, S. JEGHAM, Johan WOUTERS, P. GEORGE, François DURANT

2000

Hybridization Effect upon the Vibrational Second Hyperpolarizability : an ab initio Study of Acetylene, Ethylene, and Ethane, in Int. J. Quantum Chemistry, volume 80, pp. 871
Olivier QUINET, Benoît CHAMPAGNE

2000

Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands, in J. Chem. Inf. Comput. Sci., volume 40, pp. 816-832
Laurence LEHERTE, Nathalie MEURICE, Daniel VERCAUTEREN

2000

Efficient electronic structure calculations for systems of one-dimensional periodicity with the restricted Hartree-Fock-linear combination of atomic orbitals method implemented in Fourier space, in Theoretical chemistry accounts, issue 104, pp. 350-357
Isabelle FLAMANT, Joseph FRIPIAT, Joseph DELHALLE, Frank HARRIS

2000

Unrestricted Hartree-Fock band structure calculations for polymers: application to a cross-talk system, in Journal of chemical physics, volume 113, issue 14, pp. 5958-5964
Tina POULSEN, Benoît CHAMPAGNE, Kurt MIKKELSEN, Joseph FRIPIAT

2000

Large vibrational nonlinear optical properties of C60: a combined Hartree-Fock/density-functional approach, in Physical review. B, volume 61, issue 19, pp. 13137-13143
Eric PERPÈTE, Benoît CHAMPAGNE, Bernard KIRTMAN

2000

Correlation Effects in Molecular Diffusion in Zeolites at Infinite Dilution, in J. Chem. Phys., volume 112, pp. 1531-1540
Fabien JOUSSE, Scott AUERBACH, Daniel VERCAUTEREN

2000

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers, in Journal of chemical physics, volume 112, issue 2, pp. 1011-1019
Benoît CHAMPAGNE, Josep LUIS, Miquel DURAN, Jose Luis ANDRÉS, Bernard KIRTMAN

2000

Structural approach of human MAO-A using fold recognition (threading) techniques, in Neurobiology, volume 8, issue 1, pp. 119-128
Johan WOUTERS, Eric DEPIEREUX, François DURANT

2000

Three-wave mixing in chiral liquids, in Physical review letters, volume 85, issue 20, pp. 4253-4256
Peer FISCHER, Diederik WIERSMA, Roberto RIGHINI, Benoît CHAMPAGNE, A. David BUCKINGHAM

2000

Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules, in Chemical physics letters, volume 331, pp. 83-88
Benoît CHAMPAGNE, Peer FISCHER, A. David BUCKINGHAM

2000

Identification of a potential metal cation-pi binding site in the structure of a thermophilic Bacillus stearothermophilus triosephosphate isomerase mutant, in Acta crystallographica. Section D: Biological crystallography, issue 56, pp. 1201-1203
Johan WOUTERS, Dominique MAES

2000

Isosterism among analogues of torasemide: conformational, electronic and lipophilic properties, in European Journal of Medicinal Chemistry, volume 35, pp. 923-929
Johan WOUTERS, Catherine MICHAUX, François DURANT, Jean Michel DOGNÉ, Jacques DELARGE, Bernard MASEREEL

2000

Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties, in Journal of computational chemistry, volume 21, issue 16, pp. 1572-1588
Bernard KIRTMAN, Benoît CHAMPAGNE, Josep LUIS

2000

Molecular modeling and computer aided drug design: examples of their applications in medicinal chemistry, in Current medicinal chemistry, issue 7, pp. 141-158
Frédéric OOMS

2000

Molecular interaction between reversible Mao-A inhibitors and the enzyme:: application to phenyloxazolidinone, a prototype series, in Chimie nouvelle, volume 17, issue 65, pp. 1999
Frédéric OOMS, Johan WOUTERS, S. JEGHAM, P. GEORGE, François DURANT

2000

Computational aspects of polymer band structure calculations by the Fourier space restricted Hartree-Fock method, in International journal of quantum chemistry, volume 80, pp. 856-862
Joseph FRIPIAT, Isabelle FLAMANT, Frank HARRIS, Joseph DELHALLE

2000

Vibrational second hyperpolarizability of symmetrically substituted quadrupolar pi-conjugated systems, in Journal of optics. A: Pure and applied optics, volume 2, pp. 247-254
Eric PERPÈTE, Olivier QUINET, Benoît CHAMPAGNE

2000

New τ-dependent correlation functional combined with a modified Becke exchange, in Journal of chemical physics, volume 113, issue 22, pp. 10013-10027
Emil PROYNOV, H. CHERMETTE, D. SALAHUB

2000

Solvation of the hydroxide anion: a combined DFT and molecular dynamics study, in Journal of physical chemistry A, volume 104, pp. 2384-2395
Wei DONGQING, Emil PROYNOV, A. MILET, D. SALAHUB

2000

Local atomic and orbital reactivity indices from density functional calculations for hydrogen-bonded 1,2-dihydroxybenzene, in International journal of quantum chemistry, volume 77, pp. 161-173
I. VEDERNIKOVA, Emil PROYNOV, D. SALAHUB, A. HAEMERS

2000

Electric field simulation of substituents in donor-acceptor polyenes: a comparison with ab initio predictions for dipole moments, polarizabilities, and hyperpolarizabilities, in Journal of the American chemical society, volume 122, pp. 8007-8012
Bernard KIRTMAN, Benoît CHAMPAGNE, David BISHOP

2000

Terbogrel, a dual-acting agent for thromboxane receptor antagonism and thromboxane synthase inhibition, in Acta crystallographica Section C: Crystal Structure communications, issue 56, pp. 1265-1266
Catherine MICHAUX, Bernadette NORBERG, Jean-Michel DOGNÉ, François DURANT, Bernard MASEREEL, Jacques DELARGE, Johan WOUTERS

2000

How Does Benzene in NaY Zeolite Couple to the Framework Vibrations?, in J. Phys. Chem. B, volume 104, pp. 8768-8778
Fabien JOUSSE, Daniel VERCAUTEREN, Scott AUERBACH

2000

Structure and nonlinear electrical properties of squaric acid derivatives: a theoretical study of the conformation and deprotonation effects, in Journal of molecular structure (Theochem), volume 528, pp. 151-159
M. SPASSOVA, T. KOLEV, I. KANEV, Denis JACQUEMIN, Benoît CHAMPAGNE

2000

Coumarinic derivatives as mechanism-based inhibitors of &-chymotrypsin and human leukocyte elastase, in Bioorganic and Medicinal Chemistry, issue 8, pp. 1489-1501
Lionel POCHET, Caroline DOUCET, Georges DIVE, Johan WOUTERS, Bernard MASEREEL, Michèle REBOUD-RAVAUX, Bernard PIROTTE

2000

Use of theoretical descriptors to characterize cation-π binding sites in (macro)molecules, in Journal of Computational Chemistry, volume 21, issue 10, pp. 847-855
Johan WOUTERS

2000

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates, in International journal of quantum chemistry, volume 80, pp. 471-479
Josep LUIS, Benoît CHAMPAGNE, Bernard KIRTMAN

2000

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates, in Journal of chemical physics, volume 113, issue 13, pp. 5203-5213
Josep LUIS, Miquel DURAN, Benoît CHAMPAGNE, Bernard KIRTMAN

2000

Electronic and vibrational first hyperpolarizabilities of polymethineimine oligomers, in Journal of molecular structure (Theochem), volume 529, pp. 65-71
Eric PERPÈTE, Benoît CHAMPAGNE, Denis JACQUEMIN

2000

Une introduction à la théorie du chaos déterministe appliquée à la chimie, in Chimie nouvelle, volume 18, issue 71, pp. 3151-3160
Jean-Marie ANDRÉ

2000

Adsorption Sites and Diffusion Rates of Benzene in HY Zeolite by Force Field Based Simulations, in J. Phys. Chem. B, volume 104, pp. 2360-2370
Fabien JOUSSE, Scott AUERBACH, Daniel VERCAUTEREN

1999

Long-range effects in optimizing the geometry of stereoregular polymers. 2: Hydrogen fluoride chains as a working example, in Journal of chemical physics, volume 111, issue 12, pp. 5324-5330
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE

1999

Vibrational versus electronic first hyperpolarizabilities of pi-conjugated organic molecules: an ab initio Hartree-Fock investigation upon the effects of the nature of the linker, in Chemical physics, volume 245, pp. 213-226
Benoît CHAMPAGNE, Bernard KIRTMAN

1999

Synthesis and structural analysis of copper(II) pyridine amide complexes as HIV-1 protease inhibitors, in Journal of the Chemical society. Perkin transactions. 2, volume 4, pp. 795-800
Florence LEBON, Marie LEDECQ, Zohra BENATALLAH, Sames SICSIC, René LAPOUYADE, Olivier KAHN, Arnaud GARÇON, Michèle RAVAUX, François DURANT

1999

Ab initio polarizability and first hyperpolarizability of a push-pull polyene in the sum-over-states CI singles scheme, in Comptes rendus de l'Académie bulgare des sciences, volume 50, issue 6, pp. 79-82
Benoît CHAMPAGNE, David H. MOSLEY, Jean-Marie ANDRÉ, M. SPASSOVA, V. MONEV, I. KANEV

1999

On the wetting of saturated hydrocarbon surfaces: an exploratory molecular investigation., in Journal of molecular structure (Theochem), issue 501-502, pp. 535-538
Michael DELEUZE, Jean-Pierre DENIS, Joseph DELHALLE

1999

Long-range effects in optimizing the geometry of stereoregular polymers. 1: Formalism, in Journal of chemical physics, volume 111, issue 12, pp. 5306-5323
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE

1999

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations, in Journal of chemical physics, volume 111, issue 3, pp. 875-884
Josep M. LUIS, Miquel DURAN, Jose L. ANDRÉS, Benoît CHAMPAGNE, Bernard KIRTMAN

1999

Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations, in Journal of molecular structure (Theochem), volume 487, pp. 39-45
Eric PERPÈTE, Benoît CHAMPAGNE

1999

Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene, in Chemical physics letters, volume 305, pp. 132-138
Bernard KIRTMAN, Clifford E. DYKSTRA, Benoît CHAMPAGNE

1999

Towards the calculations of polarizabilities of stereoregular polymers, in Advances in quantum chemistry, volume 35, pp. 95-110
Benoît CHAMPAGNE, David H. MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1999

Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains, in International journal of quantum chemistry, volume 75, pp. 441-447
Benoît CHAMPAGNE, Eric PERPÈTE

1999

Antagonism of the TXA2 receptor by seratrodast: a structural approach, in Bioorganic and Medicinal Chemistry Letters, volume 9, pp. 2867-2870
Johan WOUTERS, François DURANT, Bernard MASEREEL

1999

An ab initio time-dependent Hartree-Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum model, in Chemical physics, volume 238, pp. 153-163
Benoît CHAMPAGNE, Benedetta MENNUCCI, Maurizio COSSI, Roberto CAMMI, Jacopo TOMASI

1999

Approximation of the Mulliken Type Charges for the Silicon Atoms of All-Siliceous Zeolitic Frameworks, in Int. J. Inorg. Mater., volume 1, pp. 201-207
Alexandre LARIN, Daniel VERCAUTEREN

1999

Electric field dependence of the exchange-correlation potential in molecular chains, in Physical review letters, volume 83, issue 4, pp. 694-697
S. J. A. VAN GISBERGEN, P. R. T. SCHIPPER, O. V. GRITSENKO, E. J. BAERENDS, J. G. SNIJDERS, Benoît CHAMPAGNE, Bernard KIRTMAN

1999

5-substituted pyrimidine 1,5-anhydrohexitols: conformational analysis and interaction with viral thymidine kinase, in Bioorganic and medicinal chemistry letters, issue 9, pp. 1563-1566
Johan WOUTERS, Piet HERDEWIJN

1999

Asymmetric unit cell polymers with large fist hyperpolarizabilities, in Synthetic metals, volume 101, pp. 490-491
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1999

Le chaos déterministe joue-t-il un rôle en chimie ?, in Bulletin de la classe des sciences, volume X, issue 7-12, pp. 463-478
Jean-Marie ANDRÉ

1999

Perspectives for Java-based computational quantum chemistry, in International journal of quantum chemistry, volume 70, pp. 159-165
David MOSLEY

1999

In situ monitoring of the self-assembly of p-nitroanilino terminated thiol on gold:a study by IR-vis sum-frequency generation spectroscopy, in Physica Status Solidi A , volume 175, issue 1, pp. 129-136
Christophe HUMBERT, Manfred BUCK, Anna CALDERONE, Jean-Pol VIGNERON, Vincent MEUNIER, Benoît CHAMPAGNE, Wan-Quan ZHENG, Abderrahmane TADJEDDINE, Paul THIRY, André PEREMANS

1999

Molecular modeling of the hypoxia-inducible factor-1 (HIF-1)*, in Theoretical chemistry accounts, issue 101, pp. 51-56
Gaetan MICHEL, Emmanuel MINET, Isabelle ERNEST, François DURANT, José REMACLE, Carine MICHIELS

1999

A reversible monoamine oxidase a inhibitor, befloxatone: structural approach of its mechanism of action, in Bioorganic and medicinal chemistry, issue 7, pp. 1683-1693
Johan WOUTERS, Florence MOUREAU, Guy EVRARD, Jean-Jacques KOENIG, Samir JEGHAM, Pascal GEORGE, François DURANT

1998

Moller-Plesset evaluation of the static first hyperpolarizability of polymethineimine, in Chemical physics letters , volume 284, pp. 24-30
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1998

Cis-4,6-Dimethyl-2-phenyl-1,3-diselenane, in Acta crystallographica. Section C, issue 54, pp. 1505-1507
Guy BAUDOUX, Bernadette NORBERG, Johan WOUTERS, Laurent DEFRERE, Alain KRIEF, Guy EVRARD

1998

Structural aspects of monoamine oxidase and its reversible inhibition, in Current medicinal chemistry, issue 5, pp. 137-162
Johan WOUTERS

1998

Vibrational frequencies of H2O and CO2 from Car-Parinello molecular dynamics, in Journal of molecular structure (Theochem), volume 425, pp. 95-100
Valérie WATHELET, Benoît CHAMPAGNE, David H. MOSLEY, Eric PERPÈTE, Jean-Marie ANDRÉ

1998

Molecular Structure and Stereoelectronic Properties of Sarmazenil - a Weak Agonist at the Omega Modulatory Sites (Benzodiazepine Receptors): Comparison with Bretazenil and Flumazenil, in Bioorganic & Medicinal Chemistry, volume 6, pp. 1745-1757
Begona LOPEZ-ROMERO, Guy EVRARD, François DURANT, Mireille SEVRIN, Pascal GEORGE

1998

Total energies and equilibrium bond lengths of molecules: myths or realities, the example of the Hydrogen molecule, in Polish journal of chemistry, issue 72, pp. 1304-1312
Jean-Marie ANDRÉ

1998

Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains, in Journal of chemical physics, volume 109, issue 11, pp. 4624-4637
Eric PERPÈTE, Jean-Marie ANDRÉ, Benoît CHAMPAGNE

1998

Dimerization versus complexation of triethylaluminum and diethylaluminum chloride: an ab initio determination of structures, energies of formation, and vibrational spectra, in Journal of molecular structure (Theochem), volume 454, pp. 149-159
Benoît CHAMPAGNE, David H. MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ, Albert BERNARD, Serge BETTONVILLE, Philippe FRANÇOIS, Ardéchir MOMTAZ

1998

Ab initio band structure of polymethinemine isomers, in Journal of chemical physics, volume 108, issue 3, pp. 1023-1030
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1998

Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree-Fock calculations, in Journal of chemical physics, volume 109, issue 15, pp. 6450-6455
Benoît CHAMPAGNE, Bernard KIRTMAN

1998

X-ray structural characterization of SR 142948, a novel potent synthetic neurotensin receptor antagonist, in Bioorganic and medicinal chemistry letters, volume 8, pp. 653-658
Luc QUERE, Géraldine LONGFILS, Robert BOIGEGRAIN, Bernard LABEEUW, Danielle GULLY, François DURANT

1998

Vibrational Versus Electronic First Hyperpolarizabilities of Mono- and Disubstituted Benzenes: An Ab Initio Coupled Hartree-Fock Investigation, in International Journal of Quantum Chemistry, volume 65, pp. 689-696
Benoît CHAMPAGNE

1998

Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities, in Journal of chemical physics, volume 107, issue 15, pp. 5780-5787
David M. BISHOP, Bernard KIRTMAN, Benoît CHAMPAGNE

1998

Ab initio determination of the nuclear relaxation contribution to the second hyperpolarizability of carbon disulfide, in Chemical physics letters, volume 287, pp. 185-188
Benoît CHAMPAGNE

1998

Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics, in Chemical physics letters, volume 275, pp. 506-512
Valérie WATHELET, Benoît CHAMPAGNE, David H. MOSLEY, Jean-Marie ANDRÉ, Sandro MASSIDDA

1998

A dinitrobenzoate derivative of an a-methoxy-y-hydroxysilane, in Acta crystallographica. Section C: Crystal structure communications, issue C54, pp. 1944-1945
Guy BAUDOUX, Bernadette NORBERG, Jamal BOUSBAA, Alain KRIEF, Guy EVRARD

1998

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: an ab initio investigation of polyacetylene chains, in Journal of chemical physics, volume 109, issue 23, pp. 10489-10498
Benoît CHAMPAGNE, Eric PERPÈTE, Stan J. A. VAN GISBERGEN, Evert-Jan BAERENDS, Jaap G. SNIJDERS, Chirine SOUBRA-GHAOUI, Kathleen A. ROBINS, Bernard KIRTMAN

1998

Static first hyperpolarizability of small all-trans polymethincimine oligomers: basis set and electron correlation effects, in Journal of molecular structure (Theochem), volume 425, pp. 69-79
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1998

Relationship between static vibrational and electronic hyperpolarizabilities of pi-conjugated push-pull molecules within the two-state valence-bond charge-transfer model, in Journal of chemical physics, volume 109, issue 22, pp. 9987-9994
David BISHOP, Benoît CHAMPAGNE, Bernard KIRTMAN

1998

Cation-pi (Na+ - Trp) interactions in the crystal structure of tetragonal lysozyme, in Protein science, issue 7, pp. 2472-2475
Johan WOUTERS

1998

De novo drug design of a new copper chelate molecule acting as HIV-1 protease inhibitor, in Eur. J. Med. Chem., volume 33, pp. 733-737
Florence LEBON, Eve DE ROSNY, Michèle RAVAUX, François DURANT

1998

Double harmonic vibrational second hyperpolarizabilities of polyyne chains, in Journal of Molecular Structure (Theochem), volume 425, pp. 115-122
Eric PERPÈTE, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Bernard KIRTMAN

1998

Capturing the Concentration Dependence of Trans-2-Butene Diffusion in Silicalite-2 Zeolite with a Jump Diffusion Model, in J. Phys. Chem. B, volume 102, pp. 6507-6514
Fabien JOUSSE, Scott AUERBACH, Daniel VERCAUTEREN

1998

Advantages of the Fourier space RHF band structure approach: application to polyoxymethylene using a distributed basis set of s-type Gaussian functions, in International journal of quantum chemistry, volume 70, pp. 1045-1054
Isabelle FLAMANT, Joseph FRIPIAT, Joseph DELHALLE

1998

Synthesis and physicochemical characterization of mixed diacid triglycerides that contain elaidic acid, in Journal of the American oil chemists society, volume 75, issue 2, pp. 285-291
Paola ELISABETTINI, G. LOGNAY, A. DESMEDT, Christine CULOT, Nicole ISTASSE, E. DEFFENSE, François DURANT

1998

Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules, in International reviews in physical chemistry, volume 16, issue 4, pp. 389-420
Bernard KIRTMAN, Benoît CHAMPAGNE

1998

Molecular lipophilicity potential by clip, a reliable tool for the description of the 3D distribution of lipophilicity: application to 3-phenyloxazolidin-2-one, a prototype series of reversible MAOa inhibitors, in Bioorganic and medicinal chemistry letters, volume 8, pp. 1425-1430
Frédéric OOMS, Johan WOUTERS, Sonia COLLIN, François DURANT, Samir JEGHAM, Pascal GEORGE

1998

Three intermediates in the synthesis of Chrysantemic acid, in Acta crystallographica. Section C, issue 54, pp. 834-837
Guy BAUDOUX, Bernadette NORBERG, Laurent PROVINS, Alexandre FROIDBISE, Alain KRIEF, Guy EVRARD

1998

Synthesis and absolute structure determination of Camphanoate derivatives of five Bicyclo[3.1.0]hexane compounds, in Acta crystallographica. Section C, issue 54, pp. 392-398
Alain KRIEF, Thierry OLLEVIER, Dominique SWINNEN, Bernadette NORBERG, Guy BAUDOUX, Guy EVRARD

1998

Approximation of the Mulliken-Type Charges for the Oxygen Atoms of All-Siliceous Zeolites, in Chem. Phys. Lett., volume 287, pp. 169-177
Alexandre LARIN, Laurence LEHERTE, Daniel VERCAUTEREN

1998

Nonresonant frequency dispersion of the electronic second hyperpolarizability of All-Trans polysilane chains: an ab initio TDHF oligomeric approach, in International journal of quantum chemistry, volume 70, pp. 751-761
Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ

1998

Hartree-Fock polymer band-structure calculations with general atomic functions, in Physical review. B, volume 55, issue 4, pp. 2079-2088
J. TALMAN, Joseph FRIPIAT, Joseph DELHALLE

1998

Vibrational second hyperpolarizability of CH4-nFn molecules with n=0-4, in Journal of chemical physics, volume 109, issue 24, pp. 10594-10602
Olivier QUINET, Benoît CHAMPAGNE

1998

Approximations of the Mulliken Charges for the Oxygen and Silicon Atoms of Zeolite Frameworks Calculated with a Periodic Hartree-Fock Scheme, in Internat. J. Quantum Chem., volume 70, pp. 993-1001
Alexandre LARIN, Daniel VERCAUTEREN

1998

Design, Synthesis and Anticonvulsant Activity of 1-(Pyrid-3-ylsulfonamido)-2-nitroethylenes, in Journal of Medicinal Chemistry, volume 41, issue 17, pp. 3239-3244
Bernard MASEREEL, Johan WOUTERS, Lionel POCHET, Didier LAMBERT

1998

Comparison of Benzodiazepine-Like Compounds using Topological Analysis and Genetic Algorithms, in SAR QSAR Environ. Res., volume 8, pp. 195-232
Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN

1998

Ab initio determination of the vibrational and electronic first hyperpolarizabilities of reference compounds for non-linear optical (NLO) applications: 3-methyl 4-nitropyridine 1-oxyde (POM) and N-(4-nitrophenyl)-(L)-prolinol (NPP), in Journal of the chemical society. Faraday transactions , volume 94, issue 11, pp. 1547-1553
Benoît CHAMPAGNE, Eric PERPÈTE, Thierry LEGRAND, Denis JACQUEMIN, Jean-Marie ANDRÉ

1998

First partial three-dimensional model of human monoamine oxidase A, in Proteins, issue 32, pp. 97-110
Johan WOUTERS, Guy BAUDOUX

1998

Qu'arrivera-t-il à la chimie du siècle prochain?, in Réflexions (La Revue de l'Institut Emile Vandervelde), volume 26, pp. 18-19
Jean-Marie ANDRÉ

1998

Comparative Study of DFT (LSD-CGA) and RHF Molecular Structures of Quinoid and Aromatic: Model Systems for Head-to-Tail electroactive Polymers, in International Journal of Quantum Chemistry, volume 61, pp. 689-697
A. GRAND, F. JOLIBOIS, Jean-Pierre DENIS, Joseph DELHALLE

1998

Dinitrobenzoate derivative of a chiral arylcyclopentane, in Acta crystallographica C, issue 54, pp. 1353-1355
Guy BAUDOUX, Bernadette NORBERG, Jamal BOUSBAA, Alain KRIEF, Guy EVRARD

1998

FSGO band structure calculations of polyethers in Fourier space, in Theoretical chemistry accounts, volume 98, pp. 155-164
Isabelle FLAMANT, Joseph FRIPIAT, Joseph DELHALLE

1997

Electron nuclear dynamics of proton collisions with methane at 30 eV, in Journal of chemical physics, volume 107, issue 16, pp. 6146-6155
Denis JACQUEMIN, J. A. MORALES, E. DEUMENS, Y. ÖHRN

1997

Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains: II. Effects of conformation and of substitution by donor/acceptor end groups, in Journal of chemical physics, volume 107, issue 13, pp. 5076-5087
Denis JACQUEMIN, Benoît CHAMPAGNE, Bernard KIRTMAN

1997

Structural study of two 5-heteroaromatic-2'-deoxyuridines and their 5-bromine-heteroaromatic analogues: theoretical conformational analysis and NMR experiments, in Nucleosides and nucleotides, volume 16, issue 3, pp. 339-346
Isabelle CREUVEN, Florence LEBON, Roger BUSSON, Piet HERDEWIJN, François DURANT

1997

2-Oxazolidinone, in Acta crystallographica. Section C, issue 53, pp. 895-897
Johan WOUTERS, Frédéric OOMS, François DURANT

1997

Vibrations and soliton dynamics of positively charged polyacetylene chains, in Journal of chemical physics, volume 107, issue 14, pp. 5433-5444
Benoît CHAMPAGNE, E. DEUMENS, Y. ÖHRN

1997

Critical Point Analysis of Calculated Electron Density Maps at Medium Resolution: Application to Shape Analysis of Zeolite-Like Systems, in J. Mol. Graphics Mod., volume 15, pp. 67-68
Daniel VERCAUTEREN, Laurence LEHERTE

1997

Analysis of MD Trajectories as a Jump Diffusion Process: Butene Isomers in Zeolite Types TON and MEL, in J. Phys. Chem. B, volume 101, pp. 4717-4732
Fabien JOUSSE, Laurence LEHERTE, Daniel VERCAUTEREN

1997

Molecular structures of the free base and hydrochloride forms of 7-methoxy-1-9H-pyrido(3,4-B)indole (Harmine), in Bulletin de la société chimique de Belgique, volume 106, issue 12, pp. 759-766
Johan WOUTERS

1997

Molecular modelling of the polymorphism of monoacid and mixed diacid triglycerides, in Proceedings of the 19th Nordic Lipid Symposium, pp. 92-95
Christine CULOT, François DURANT

1997

Conformational distribution of the potentially neurotoxic metabolite of haloperidol, HPP+, by NMR spectroscopy, X-ray crystallography and molecular dynamics simulations, in Journal of the Chemical society. Perkin transactions. 2, pp. 2627-2632
Frédéric OOMS, Johan WOUTERS, François DURANT, Neal CASTAGNOLI JR., Clinton VAN'T LAND, Gisella DOCKENDOLF, Thomas GLASS, "Cornelis J;" VAN DER SCHYF

1997

A Comparative Study of DFT (LSD-CGA) and RHF Molecular Structures of Quinoid and Aromatic Model Systems for Head-to-Tail electroactive Polymers, in Internat. J. Quantum. Chem., volume 61, pp. 689-697
GRAND, JOLIBOIS, DENIS, Joseph DELHALLE

1997

Hartree-Fock polymer band structure calculations with general atomic functions, in Phys. Rev. B., volume 55, pp. 2079-2088
TALMAN, Joseph FRIPIAT, Joseph DELHALLE

1997

Recent advances inthe practical and accurate calculation of core and valence XPS spectra of polymers : from interpretation to simulation ?, in Nucl. Inst & Meth. B, volume 131, pp. 1-12
Christophe BUREAU, CHONG, ENDO, Joseph DELHALLE, LECAYON, LE MOEL

1997

Polymerization of N-vinyl-2-pyrrolidone under anodic polarization. Characterization of the modified electrode and study of the grafting mechanism, in Langmuir, volume 13, pp. 4898-4905
Catherine DONEUX, Roland CAUDANO, Joseph DELHALLE, LEONARD-STIBBE, CHARLIER, Christophe BUREAU, TANGUY, LECAYON

1997

Accurate density functional calculatiuon of core-electron binding energies. Part V : application to nitriles. Model molecules for polyacrylonitrile revisited, in J. Electron Spectrosc., volume 83, pp. 227-234
Christophe BUREAU, CHONG, LECAYON, Joseph DELHALLE

1997

FSGO band structure calculations on polyethers in Fourier space, in Theor. Chem. Acc., volume 98, pp. 155-164
Isabelle FLAMANT, Joseph FRIPIAT, Joseph DELHALLE

1997

Critical Point Analysis in Protein Map Interpretation, in Methods in Enzymology, volume 277, pp. 131-157
Suzanne FORTIER, Anthony CHIVERTON, Janice GLASGOW, Laurence LEHERTE

1997

Analysis of Three-Dimensional Protein Images, in Journal of Artificial Intelligence Research, volume 7, pp. 125-159
Laurence LEHERTE, Janice GLASGOW, Kimberley BAXTER, Evan STEEG, Suzanne FORTIER

1997

Analysis of the vibrational static and dynamic second hyperpolarizabilies of Polyacetylene chains, in Synthetic metals, volume 85, pp. 1047-1050
Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ, Bernard KIRTMAN

1997

Theoretical Estimation of the Vibrational Perturbation of the Molecular Properties of Hydrogen Adsorbed within a Zeolite A Framework, in Chem. Phys. Lett., volume 274, pp. 345-353
Alexandre LARIN, Fabien JOUSSE, Laurence LEHERTE, Daniel VERCAUTEREN

1997

Cluster size effects in models of the active site for stereospecific heterogeneous Ziegler-Natta polymerization, in Journal of molecular catalysis. A: Chemical, volume 119, issue 1446, pp. 235-244
David H. MOSLEY, Caroline DENIL, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1997

Ab initio coupled Hartree-Fock investigation of the static first hyperpolarizability of model all- trans- polymethineimine oligomers of increasing size, in Journal of physical chemistry A, volume 101, issue 17, pp. 3158-3165
Benoît CHAMPAGNE, Denis JACQUEMIN, Jean-Marie ANDRÉ

1997

Critical Point Analysis of Calculated Electron Density Maps at Medium Resolution: Application to Shape Analysis of Zeolite-Like Systems, in J. Molec. Model., volume 3, pp. 156-171
Laurence LEHERTE, Daniel VERCAUTEREN

1997

A conformational study of ligands for omega modulatory sites of Gaba receptors by Noesy NMR spectroscopy and distance geometry, in Bioorganic and medicinal chemistry letters, volume 7, issue 17, pp. 2277-2282
Anne OLIVIER, Mireille SEVRIN, François DURANT, Pascal GEORGE

1997

Surface molecular structure of self-assembled alkanethiols evidenced by UPS and photoemission with synchrotron radiation, in Journal of physical chemistry. B, volume 101, issue 6, pp. 884-890
Anne-Sophie DUWEZ, Stéphanie DI PAOLO, Jacques GHIJSEN, Joseph RIGA, Michael DELEUZE, Joseph DELHALLE

1997

Trans- and cis-S-C-C-S conformations in 5-(2,2'-Dithien-5-yl)-2'-deoxyuridine, in Acta crystallographica. Section C, issue 53, pp. 892-895
Johan WOUTERS, I. CREUVEN, Bernadette NORBERG, Guy EVRARD, François DURANT, A. VAN AERSCHOT, P. HERDEWIJN

1997

Synthesis of 3-Phenylindoline-2-carboxamides as semi-rigid phenylalanine mimetics, in Tetrahedron letters, volume 38, issue 46, pp. 8033-8036
Valérie COLLOT, Martine SCHMITT, Ashok K. MARWAH, Bernadette NORBERG, Jean-Jacques BOURGUIGNON

1997

Energetics and Diffusion of Butene Isomers in Channel Zeolites from Molecular Dynamics Simulations, in J. Mol. Catal. A, volume 119, pp. 165-176
Fabien JOUSSE, Laurence LEHERTE, Daniel VERCAUTEREN

1997

Linear and nonlinear polarizabilities of polydiacetylene and polybutatriene chains: an ab initio coupled Hartree-Fock investigation, in Journal of chemical physics, volume 107, issue 7, pp. 2463-2480
Eric PERPÈTE, Benoît CHAMPAGNE, Bernard KIRTMAN

1997

The dipeptide pGlu-Pro-NH2, in Acta crystallographica. Section C, issue 53, pp. 477-480
Johan WOUTERS, Bernadette NORBERG, Guy EVRARD

1997

Reversible inhibition of type B monoamine oxidase: theoretical study of model diazo heterocylic compounds, in European journal of medicinal chemistry, issue 32, pp. 721-730
Johan WOUTERS, Frédéric OOMS, S. JEGHAM, J. J. KOENIG, Pascal GEORGE, François DURANT

1997

Numerical study of the exchange effects in the valence and core energy bands of the metallic lithium chain, in International journal of quantum chemistry, volume 63, issue 3, pp. 709-718
Isabelle FLAMANT, Joseph DELHALLE, Joseph FRIPIAT

1997

Electronic properties of flavins: inplications on the reactivy and absorbtion properties of flavoproteins, in International journal of quantum chemistry , volume 64, pp. 721-733
Johan WOUTERS, François DURANT, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1997

Static electronic and vibrational polarizabilities of poly(dimethylsilane) chains, in Journal of molecular structure (Theochem), volume 391, pp. 67-73
Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ

1997

Electron Correlation Effects upon the Static (Hyper)polarizabilities of Push-Pull Conjugated Polyenes and Polyynes, in International Journal of Quantum Chemistry, volume 65, pp. 679-688
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1996

A theoretical study of the X-ray photoionization spectra of polycycloalkanes, in Internat. J. Quantum. Chem. Symp., volume 60, pp. 293-302
Michael DELEUZE, Joseph DELHALLE

1996

29Si nuclear magnetic resonance of poly(methylphenyl)sila, in J. Polymer Science, volume 34, pp. 763-769
DE MAHIEU, DEVAUX, DEREPPE, BAUDOUX, Joseph DELHALLE

1996

TAPSO at low temperature, in Acta crystallographica. Section C, issue 52, pp. 1684-1686
Johan WOUTERS, Dietmar STALKE

1996

Synthesis of 2'-deoxy-5-(isothiazol-5-yl)uridine and its interaction with the HSV-1 thymidine kinase, in Helvetica chimica acta, volume 79, pp. 1462-1474
Ingrid LUYTEN, Hans DE WINTER, Roger BUSSON, Theo LESCRINIER, Isabelle CREUVEN, François DURANT, Jan BALZARINI, Erik DE CLERCQ, Piet HERDEWIJN

1996

Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes, in Physical review. B, volume 54, issue 4, pp. 2381-2389
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1996

Comment on Size consistency and size extensivity of linear response properties using the perturbed electron propagator: [J. chem. phys. 102, 8967 (1995)], in Journal of chemical physics, volume 104, issue 3, pp. 1166-1167
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ, Yngve ÖHRN

1996

Relationship between structural properties and affinity for herpes simplex virus type 1 thymidine kinase of bromine substituted 5-heteroaromatic 2'deoxyuridines, in Antiviral research, issue 30, pp. 63-74
Isabelle CREUVEN, Christine EVRARD, Anne OLIVIER, Guy EVRARD, Arthur VAN AERSCHOT, Piet WIGERINCK, Piet HERDEWIJN, François DURANT

1996

5-(Thien-2-yl) uracil analogs: 5-(5-methylthien-2-yl)-2' -deoxyuridine, 5-(5-thien-2-yl)-2' -deoxyuridine, and 5-(5-bromothien-2-yl)-2' deoxyuridine, in Journal of chemical crystallography, volume 26, issue 11, pp. 777-789
Isabelle CREUVEN, Bernadette NORBERG, Anne OLIVIER, Christine EVRARD, Guy EVRARD, Piet WIGERINCK, Piet HERDEWIJN, François DURANT

1996

Triterpenes as potential dimerization inhibitors of HIV-1 protease, in Biochemical and biophysical research communications, issue 227, pp. 484-488
Luc QUERE, Traudl WENGER, Hans SCHRAMM

1996

3-Benzo[b]furyl- and 3-benzo[b]thienylaminobutyric acids as GABA_B ligands: synthesis and structure-activity relationship studies, in European journal of medicinal chemistry, issue 31, pp. 449-460
M. ANSAR, S. AL AKOUM EBRIK, R. MOUHOUB, P. BERTHELOT, C. VACCHER, M. VACCHER, N. FLOUQUET, D. CAIGNARD, P. RENARD, Bernard PIRARD, M. RETTORI, Guy EVRARD, François DURANT, M. DEBAERT

1996

Structural requirements of non-peptide neurotensin receptor antagonists, in Journal of the chemical society. Perkin transactions. 2, pp. 2639-2646
Luc QUERE, Robert BOIGEGRAIN, Francis JEANJEAN, Danielle GULLY, Guy EVRARD, François DURANT

1996

Polymorphism of stabilized and nonstabilized tristearin, pure and in the presence of food emulsifiers, in Journal of the American oil chemists' society, volume 73, issue 2, pp. 187-192
Paola ELISABETTINI, Amelia DESMEDT, François DURANT

1996

Role of collective modes in vibrational polarizabilities and hyperpolarizabilities of polyacetylene and other quasilinear polymers, in Journal of chemical physics, volume 104, issue 11, pp. 4125-4136
Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1996

Molecular Mechanical Investigation of the Energetics of Butene Sorbed in H-Ferrierite, in Mol. Simulation, volume 17, pp. 175-196
Fabien JOUSSE, Laurence LEHERTE, Daniel VERCAUTEREN

1996

Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups, in Synthetic metals, volume 80, pp. 205-210
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1996

6-Bromo-2H-3,1-benzoxazine-2,4(1H)-dione at 153 K, in Acta crystallographica. Section C, issue 52, pp. 3108-3110
Paolo LUBINI, Johan WOUTERS

1996

RHF ab initio electronic and molecular structures of a (-Be₂-)∞ chain, in International journal of quantum chemistry, volume 57, pp. 871-879
Isabelle FLAMANT, David MOSLEY, Joseph DELHALLE, Jean-Marie ANDRÉ, Joseph FRIPIAT

1996

Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains, in Chemical physics, volume 213, pp. 217-228
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Bernard KIRTMAN

1996

Electron correlation effects on the static longitudinal second hyperpolarizability of polymeric chains: Møller-Plesset perturbation theory investigation of hydrogen model chains, in Journal of chemical physics, volume 105, issue 9, pp. 3592-3603
Benoît CHAMPAGNE, David MOSLEY

1996

Vibrational polarizability and hyperpolarizability of p-nitroaniline, in Chemical physics letters, volume 261, pp. 57-65
Benoît CHAMPAGNE

1996

Quantum chemical evaluation of the knee angle in the (5,5)-(9,0) coiled carbon tubule, in Journal of Physics. B: Atomic, molecular and optical physics, volume 29, pp. 4915-4924
Antonio FONSECA, Eric PERPÈTE, Pascal GALET, Benoît CHAMPAGNE, Janos B.NAGY, Jean-Marie ANDRÉ, Philippe LAMBIN, Amand LUCAS

1996

An MPP⁺ analog: the 2:1 N-cyclopentyl- 4-phenylpyridinium bromide-4-phenyl-pyridine complex, in Acta crystallographica. Section C, issue 52, pp. 1033-1036
Johan WOUTERS, Guy EVRARD, François DURANT, Amit KALGUTKAR, Neal CASTAGNOLI JR

1996

Fourier space for accurate ab initio RHF band structure calculations on chainlike systems, in International journal of quantum chemistry, volume 30, pp. 275-285
Isabelle FLAMANT, Joseph FRIPIAT, Joseph DELHALLE

1996

Molecular modelling and conformational analysis of a GABA_B antagonist, in Journal of computer-aided molecular design, issue 10, pp. 31-40
Bernard PIRARD, François DURANT

1996

Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains, in Chemical physics letters, volume 248, pp. 301-308
Benoît CHAMPAGNE, Hervé VANDERHOEVEN, Eric PERPÈTE, Jean-Marie ANDRÉ

1996

Ab initio dynamic polarizabilities of polymers. I: Hydrogen chain models, in International journal of quantum chemistry, volume 57, pp. 811-821
Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Yngve ÖHRN

1996

HEPES, in Acta crystallographica. Section C, issue 52, pp. 1687-1688
Johan WOUTERS, Ludger HÄMING, George SHELDRICK

1996

Electrochemistry as a tool to monitor Lewis Acid-Base reactions between methacrylonitrile and metallic surfaces : theoretical and experimental investigations, in Surface Science, volume 355, pp. 177-202
Christophe BUREAU, DENIAU, VALIN, GUITTET, HENRIOT, LECAYON, Joseph DELHALLE

1996

Probing the surface molecular structure in the UPS spectra of octadecanethiol and 1-cyclohexyl-12-dodecanethiol selfassembled on gold, in J. Electron Spectrosc., volume 80, pp. 55-61
Anne-Sophie DUWEZ, Joseph RIGA, Bo-Ying HAN, Joseph DELHALLE

1995

Lumiflavinium (7,8,10-trimethyl-isoalloxazinium) nitrate, in Acta crystallographica. Section C, issue 51, pp. 1223-1227
Johan WOUTERS, Guy EVRARD, François DURANT

1995

Stereoelectronic Requirements of Benzamide 5HT3 Antagonists. Comparison with D2 Antidopaminergic Analogues, in J. Chem. Soc. Perkin Trans. II, pp. 77-84
Sonia COLLIN, Florence MOUREAU, Mirna Gil QUINTERO, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1995

Cristallographie à résolution temporelle (time-resolved crystallography), in Chimie nouvelle, volume 13, issue 50, pp. 1461-1468
Johan WOUTERS

1995

Secondary structure of monoamine oxidase by FTIR spectroscopy, in Biochemical and biophysical research communications, volume 208, issue 2, pp. 773-778
Johan WOUTERS, R. RAMSAY, E. GOORMAGHTIGH, J.-M. RUYSSCHAERT, R. BRASSEUR, François DURANT

1995

Surface molecular structure of self-assembled alkanethiols evidenced by UPS, Synchrotron Radiation and HREELS, in J. Electron Spectrosc., volume 76, pp. 523-528
Anne-Sophie DUWEZ, Joseph RIGA, Jacques GHIJSEN, Jean-Jacques PIREAUX, Jacques VERBIST, Joseph DELHALLE

1995

Translational symmetry for many electron functions, in Eur. J. Phys., volume 16, pp. 179-186
CALAIS, PICKUP, Michael DELEUZE, Joseph DELHALLE

1995

Note on the variation step in the iteration-variation approach. Illustration on the hydrogen atom, in Internat. J. Quantum. Chem. , volume 56, pp. 9-17
Joseph DELHALLE, CIZEK

1995

On the convergence of the exchange-like sums in the Random phase approximation applied to stereoregular polymers, in International journal of quantum chemistry, volume 29, pp. 429-435
Benoît CHAMPAGNE, Joseph FRIPIAT, David MOSLEY, Jean-Marie ANDRÉ

1995

Electrostatic fields E(r) created in the vicinity of cluster-modelled nickel surfaces, using DFT densities, in J. Mol. Structure, volume 330, pp. 279-285
Christophe BUREAU, DEFRANCESCHI, Joseph DELHALLE, LECAYON, SALAHUB

1995

O- versus F-protonation in (CF3CF2)2O and CF3OCF(CF3)2 : A preliminary theoretical study, in J. Mol. Structure, volume 330, pp. 161-165
FONTAINE, Joseph DELHALLE, DEFRANCESCHI, LECAYON

1995

Size-consistency and size-intensivity aspects of many-body Green's function calculations on polymers : characterisation of the convergence of lattice self-energy summations, in Advances in Quantum Chemistry, volume 26, pp. 35-98
Michael DELEUZE, Joseph DELHALLE, PICKUP, CALAIS

1995

A database study of intermolecular NH...O hydrogen bonds for carboxylates, sulfonates and monohydrogen phosphonates, in Acta crystallographica. Section B, issue 51, pp. 103-107
Bernard PIRARD, Guy BAUDOUX, François DURANT

1995

Many-body Green's function study of the valence band formation of polyoxymethylene, in Physica Scripta, volume 51, pp. 111-125
Michael DELEUZE, Joseph DELHALLE, David MOSLEY, Jean-Marie ANDRÉ

1995

Topological Analysis of Electron Density Functions: Applications to Similarity Evaluations, in Chem. Design Automation News, volume 10, pp. 33-34
Laurence LEHERTE, Daniel VERCAUTEREN

1995

A Reversible Monoamine Oxidase Inhibitor, Toloxatone: Comparison of its Physicochemical Properties with those of other Inhibitors Including Brofaromine, Harmine, R40519 and Moclobemide, in Eur. J. Med. Chem., volume 30, pp. 823-838
Florence MOUREAU, Johan WOUTERS, Murielle DEPAS, Daniel VERCAUTEREN, François DURANT, Fiona DUCREY, Jean-Jacques KOENIG, François-Xavier JARREAU

1995

Effect of sorbitan tristearate on the thermal and structural properties of monoacid triglycerides: influence of a "Cis" or "Trans" double bond, in Fat: science technology, volume 97, issue 2, pp. 65-69
Paola ELISABETTINI, Amelia DESMEDT, Veronique GIBON, François DURANT

1995

GABA_B pharmacophoric pattern based on conformational analysis of 3-heteroaromatic baclofen analogues, in European journal of medicinal chemistry, issue 30, pp. 851-857
Bernard PIRARD, B. PAQUET, Guy EVRARD, Pascal BERTHELOT, Claude VACCHER, M. ANSARD, Michel DEBAERT, François DURANT

1995

Structure-affinity relationships of baclofen and 3-heteroaromatic analogues, in Bioorganic and medicinal chemistry, volume 3, issue 11, pp. 1537-1545
Bernard PIRARD, Pierre-Alain CARRUPT, Bernard TESTA, Ruey-Shiuan TSAI, Pascal BERTHELOT, Claude VACCHER, Michel DEBAERT, François DURANT

1995

A Reversible Monoamine Oxidase Inhibitor, Toloxatone: Comparison of its Physico-Chemical Properties with those of other Inhibitors Including Brofaromine, Harmine and R40519, in J. Pharm. Belg., volume 50, pp. 269-269
Florence MOUREAU, Johan WOUTERS, Murielle DEPAS, Daniel VERCAUTEREN, François DURANT, Fiona DUCREY, Jean-Jacques KOENIG, François-Xavier JARREAU

1995

Molecular orbital expressions for approximate uncoupled Hartree-Fock second hyperpolarizabilities: a Pariser-Parr-Pople assessment for model polyacetylene chains, in Chemical physics, volume 197, pp. 107-127
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1995

O- versus F- Protonation in (CF3CF2)2O and CF3OCF(CF3)2 : a preliminary theoretical study, in Journal of Molecular Science, volume 330, pp. 161-165
Michèle FONTAINE-CASIER, Joseph DELHALLE, Mireille DEFRANCESCHI, Gérard LÉCAYON

1995

Topological Analysis of Electron Density Maps of Chiral Cyclodextrin-Guest Complexes: a Steric Interaction Evaluation, in Supramolecular Science, volume 2, pp. 209-217
Laurence LEHERTE, Thibaud LATOUR, Daniel VERCAUTEREN

1995

Storing, Retrieving, and Analyzing Experimental Catalytic Data with the Help of Artificial Intelligence Methods, in Studies in Surface Science and Catalysis, volume 94, pp. 525-535
Hugues PREVOO, Erich KORTING, Laurence LEHERTE, Daniel VERCAUTEREN, Eric DEROUANE

1995

Topological Analysis of Protein Electron Density Maps: Rules for the Recognition of Secondary Structure Patterns, in Proc. Am. Crystallogr. Assoc. Meeting, volume 23, pp. 181-181
Laurence LEHERTE, Suzanne FORTIER, Janice GLASGOW, Daniel VERCAUTEREN

1995

L'esprit et la matière: les positions épistémologiques d'Erwin Schrödinger (première partie), in Revue des questions scientifiques, volume 166, issue 1, pp. 21-37
Luc QUERE

1994

Molecular Scene Analysis: Application of a Topological Approach to the Automated Interpretation of Protein Electron Density Maps, in Acta. Cryst. D, volume 50, pp. 155-166
Laurence LEHERTE, Suzanne FORTIER, Janice GLASGOW, Frank ALLEN

1994

Electronic properties of GABA_B agonists and antagonists, in European journal of medicinal chemistry, issue 29, pp. 513-517
Bernard PIRARD, Guy BAUDOUX, François DURANT

1994

Insight into polyacrylonitrile molecular structure from calculated vibrational frequencies and infrared intensities of model oligomers, in Chem. Phys., volume 188, pp. 183-195
MATHIEU, DEFRANCESCHI, LECAYON, Joseph DELHALLE

1994

Diagonal 2ph-TDA Green's function simulation of the valence X-ray photoelectron spectra of cycloalkanes : a theoretical search for signatures of the molecular structure, in J. Phys. Chem., volume 98, pp. 2382-2396
Michael DELEUZE, Joseph DELHALLE, PICKUP

1994

The cationic polymerization of N-vinyl-pyrrolidone initiated electrochemically by anodic polarization on a Pt surface, in J. Polymer Science, volume 32, pp. 1551-1555
LEONARD-STIBBE, LECAYON, DENIAU, VIEL, DEFRANCESCHI, LEGEAY, Joseph DELHALLE

1994

An XPS valence band study of alkane chains secondary structure, in Surface and Interface Analysis, volume 22, pp. 507-510
Joseph RIGA, Joseph DELHALLE, Michael DELEUZE, Jean-Jacques PIREAUX, Jacques VERBIST

1994

Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chains, in International journal of quantum chemistry, issue 28, pp. 451-467
David MOSLEY, Joseph FRIPIAT, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1994

Ab initio quantum chemical calculations of polarizabilities of polymeric systems, in Nonlinear optics, volume 6, pp. 229-261
Benoît CHAMPAGNE, Joseph FRIPIAT, Jean-Marie ANDRÉ

1994

Fourier representation method for accurate evaluation of the Coulomb and exchange lattice sums in extended chains, in Journal of chemical physics, volume 101, issue 12, pp. 10717-10729
Joseph DELHALLE, J. CIZEK, Isabelle FLAMANT, J. CALAIS, Joseph FRIPIAT

1994

Dependence of the electronic structure on the chain geometry in stereoregular polypropylene : an exploratory theoretical study, in Internat. J. Quantum. Chem. Symp., volume 28, pp. 469-480
Isabelle FLAMANT, David MOSLEY, Véronique DELEUZE, Jean-Marie ANDRÉ, Joseph DELHALLE

1994

Theoretical monomer/cluster model of a polymer/metal interface : poly(methacrylonitrile) on a nickel surface, in Surface Science, volume 311, pp. 349-359
Christophe BUREAU, DEFRANCESCHI, Joseph DELHALLE, DENIAU, TANGUY, LECAYON

1994

Plane wave and orthogonalized plane wave many-body Green's function calculations of photoionization intensities, in Mol. Phys., volume 83, pp. 655-686
Michael DELEUZE, Joseph DELHALLE, PICKUP

1994

Shape Information From Critical Point Analyses of Calculated Electron Density Maps: Application to DNA-Drug Systems, in J. Computer-Aided Molecular Design , volume 8, pp. 257-272
Laurence LEHERTE, Frank ALLEN

1994

X-ray photoelectron spectroscopy characterization of amorphous and crystalline poly(tetrahydrofurane) : theoretical and experimental study, in Polymer, volume 35, pp. 5185-5194
Pierre BOULANGER, Jean-Jacques PIREAUX, Jacques VERBIST, Joseph DELHALLE

1994

Fourier representation method for accurate evaluation of the Coulomb and exchange lattice sums in extended chains., in J. Am. Chem. Soc., volume 116, pp. 10715-10724
Michael DELEUZE, Joseph DELHALLE, PICKUP, SVENSSON

1994

L'électrochimie, un outil pour piloter les interactions acide-base de Lewis : aspect théorique, in Le Vide, Les couches Minces, volume 272, pp. 79-84
Christophe BUREAU, DENIAU, TANGUY, Joseph DELHALLE, LECAYON, BOIZIAU

1994

Theoretical studies of the electronic structure, confomations, spectra, and hyperpolarisabilities of squarates and related molecules, in J. Chem. Soc. Faraday, volume 90, pp. 2319-2324
DORY, Jean-Marie ANDRÉ, Joseph DELHALLE, MORLEY

1994

Conformational Analyses of the Polymorphism of Triglycerides, in Internat. J. Quantum Chem., Quantum Biol. Symp., volume 21, pp. 57-77
Christine CULOT, François DURANT, David MOSLEY, Jean-Marie ANDRÉ, Daniel VERCAUTEREN

1994

Computerised Structural Analysis of Zeolitic Networks: Conceptualization of a Zeolite Scene Through Graphs Comparison, in J. Comput.-Aided Materials Design , volume 1, pp. 265-284
Thibaud LATOUR, Laurence LEHERTE, Eric DEROUANE, Daniel VERCAUTEREN

1994

Structural characterization of oxidized lumiflavin hydrochloride hydrate: comparison with the hydrogen bonding at the cofactor of flavoproteins, in Journal of chemical crystallography, volume 24, issue 9, pp. 607-614
Johan WOUTERS, Florence MOUREAU, philippe PERPETE, Bernadette NORBERG, Guy EVRARD, François DURANT

1994

1-[[4-(Aminoalkoxy)phenyl]sulfonyl]indolizines: a Novel Class of Calcium Entry Blockers: Relationships between Chemical Structure, Stereoelectronic Properties and Anticalcic Activity, in Eur. J. Med. Chem., volume 29, pp. 911-923
Catherine POTY, Veronique GIBON, Guy EVRARD, Bernadette NORBERG, Daniel VERCAUTEREN, Jean GUBIN, Pierre CHATELAIN, François DURANT

1994

Direct n.m.r evidence for substrate-induced conformational changes in a β-lactamase, in Biochemical journal, issue 301, pp. 199-203
Marc JAMIN, Christian DAMBLON, Anne-Marie MISSELYN, François DURANT, Gordon ROBERTS, Paulette CHARLIER, Gabriel LLABRES, Jean-Marie FRÈRE

1994

Molecular Structure and Electronic Properties of a 1-sulfonylindolizine Derivative, 2-isopropyl-1-methylsulfonylindolizine, in Acta Cryst. C, volume 50, pp. 1749-1753
Veronique GIBON, Catherine POTY, Guy EVRARD, Daniel VERCAUTEREN, François DURANT

1994

Stereoelectronic properties of five anti-HSV-1 2'-deoxynucleosides analogues with heterocyclic substutuents in the 5-position: a comparison with BVDU, in Antiviral research, issue 24, pp. 289-304
Anne OLIVIER, Isabelle CREUVEN, Christine EVRARD, Guy EVRARD, Magdalena DORY, Arthur VAN AERSCHOT, Piet WIGERUNCK, Piet HERDEWIJN, François DURANT

1994

Structure analysis of a reversible monoamine oxidase A inhibitor: 3-{4-[(R)-3-hydroxybutoxy]phenyl}-(R)-5-methoxymethyl-1,3-oxazolidin-2-one, in Acta crystallographica. Section C, issue 50, pp. 1490-1492
Johan WOUTERS, Guy EVRARD, François DURANT

1994

The molecular structure of caroxazone, a reversible monoamine oxidase inhibitor, in Acta crystallographica. Section C, issue 50, pp. 1774-1777
Johan WOUTERS, Guy EVRARD, François DURANT

1994

Kinetic characterization of tyramine oxydase of arthrobacter species, in Biochemistry and molecular biology international, volume 32, issue 4, pp. 737-743
Johan WOUTERS, P. PERPÈTE, Pierre HAYEN, N. ANCEAU, François DURANT

1994

Experimental and Theoretical Study of Reversible Monoamine Oxidase Inhibitors: Structural Approach of the Active Site of the Enzyme, in J. Neural Transm., volume 41, pp. 313-319
Johan WOUTERS, Florence MOUREAU, Daniel VERCAUTEREN, Guy EVRARD, François DURANT, Jean-Jacques KOENIG, Fiona DUCREY, François-Xavier JARREAU

1994

A Reversible Monoamine Oxidase Inhibitor, Toloxatone: Spectrophotometric and Molecular Orbital Studies of the Interaction with Flavin Adenine Dinucleotide (FAD), in Eur. J. Med. Chem., volume 29, pp. 269-277
Florence MOUREAU, Johan WOUTERS, Daniel VERCAUTEREN, Sonia COLLIN, Guy EVRARD, François DURANT, Fiona DUCREY, Jean-Jacques KOENIG, François-Xavier JARREAU

1994

Structure analysis of monoamine oxidase inhibitors, (R)-5-hydroxymethyl- and (R)-5-methoxymethyl-3-(4-methoxyphenyl)-oxazolidin-2-one, in Acta crystallographica. SectionC, issue 50, pp. 97-100
Johan WOUTERS, Philippe PERPÈTE, Bernadette NORBERG, Guy EVRARD, François DURANT

1993

Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: application to model hydrogen chains, in International journal of quantum chemistry, volume 46, pp. 1-17
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1993

Variation-iteration method in momentum-space : determination of Hatree-Fock atomic orbitals, in Internat. J. Quantum. Chem. Symp., volume 45, pp. 609-618
DEWINDT, DEFRANCESCHI, Joseph DELHALLE

1993

A combined analytical and numerical strategy to solve the atomic Hartree-Fock equations in momentum space, in J. Comput. Phys., volume 111, pp. 266-274
DE WINDT, FISCHER, DEFRANCESCHI, Joseph DELHALLE, Joseph FRIPIAT

1993

Electronic structure of H2 and HeH+ computed directly in momentum space, in J. Chem. Phys., volume 99, pp. 7888-7898
FISCHER, DE WINDT, DEFRANCESCHI, Joseph DELHALLE

1993

Evidence in the XPS valence band of the fold structure at the surface of polyethylene lamellae, in Chem. Phys. Letters, volume 210, pp. 21-24
Joseph DELHALLE, Joseph RIGA, DENIS, Michael DELEUZE, DOSIERE

1993

Dissociative chemisorption of perfluoropolyethers above reactive sites on nickel surfaces: a theoretical contribution, in J. Mol. Catalysis, volume 83, pp. 183-200
Christophe BUREAU, DEFRANCESCHI, Joseph DELHALLE, BOURIN

1993

Diagonal 2ph-TDA Green's function simulation of the valence X-ray photoelectron spectra of n-alkanes compounbds : a theoretical search for conformational signatures, in Chem. Phys. , volume 175, pp. 427-446
Michael DELEUZE, Joseph DELHALLE, PICKUP

1993

A comparative theoretical study of dimethyl ether, diethyl ether, isopropyl methyl ether and their perfluorinated analogs, in J. Mol. Structure, volume 300, pp. 607-617
FONTAINE, Joseph DELHALLE, DEFRANCESCHI, BOURIN

1993

Etude de la formation d'un film de poly(N-vinyl-2-pyrrolidone) greffé par interaction acide-base sur une surface de platine, in Actes JADH, 7èmes Journées Francophones d'Etude sur l'Adhérence et l'Adhésion, volume 268, pp. 117-199
LEONARD-STIBBE, DEFRANCESCHI, Joseph DELHALLE, LECAYON, LEGEAY

1993

Ab initio study of the influence of aggregation on the infrared spectrum of acetonitrile, in Internat. J. Quantum. Chem. Symp., volume 45, pp. 735-746
MATHIEU, DEFRANCESCHI, Joseph DELHALLE

1993

Experimental and theoretical study of the XPS core levels of gas phase acetonitrile, acrylonitrile and propionitrile : model molecules for polyacrylonitrile, in J. Electron Spectrosc. Rel. Phenom., volume 63, pp. 239-251
NAVES DE BRITO, SVENSSON, AGREN, Joseph DELHALLE

1993

XPS study of polymer chain conformation in amorphous and crystalline poly(ethyleneterephthalate) samples: is the sensitivity limit reached, in J. Electron Spectroscopy, volume 63, pp. 53-73
Pierre BOULANGER, Jean-Jacques PIREAUX, Jacques VERBIST, Joseph DELHALLE

1993

Theoretical study of spectral differences in the XPS valence bands of polyethylene lamellae and films, in J. Phys. Chem., volume 97, pp. 5115-5123
Michael DELEUZE, DENIS, Joseph DELHALLE, PIELA

1993

Efficient computation of electron-repulsion integrals in ab initio studies of polymeric systems, in International journal of quantum chemistry, volume 27, pp. 793-806
David MOSLEY, Joseph FRIPIAT, Benoît CHAMPAGNE, Jean-Marie ANDRÉ

1993

Study of intermolecular associations in liquid acetonitrile from ab initio calculations of IR frequencies and intensities, in J. Molecular Structure, volume 287, pp. 153-159
DEFRANCESCHI, PEETERS, MATHIEU, LECAYON, Joseph DELHALLE

1993

Theoretical Evaluation of Atomic Charges to be Integrated into Conformational Analyses of Neutral Lipids, in Internat. J. Quantum Chem., volume 46, pp. 211-225
Christine CULOT, Magdalena DORY, François DURANT, Daniel VERCAUTEREN

1993

Dependence of polyacrylonitrile NEXAFS spectral characteristics on isotacticity percentage, in J. Phys. Chem., volume 97, pp. 4777-4779
LECAYON, DIDIER, VIEL, TOURILLON, DEFRANCESCHI, Joseph DELHALLE

1993

Dependence of the vibrational frequencies and intensities on the configuration of polyacrylonitrile : an ab initio study on model oligomers, in Chem. Phys. , volume 171, pp. 133-143
MATHIEU, DEFRANCESCHI, LECAYON, GRAND, Joseph DELHALLE

1993

Cluster-size convergence of some physical parameters of bare (Nin) and CH3-chemisorbed (CH3-Nin) nickel (111) clusters : an ab initio study, in Internat. J. Quantum. Chem. Symp., volume 46, pp. 87-100
Christophe BUREAU, DEFRANCESCHI, Joseph DELHALLE

1993

Electronic structure of Li- and F- calculated directly in momentum space, in Theoret. Chim. Acta., volume 86, pp. 487-496
DE WINDT, DEFRANCESCHI, Joseph DELHALLE

1993

Preliminary Theoretical Study of Perfluorodimethyl Ether and Its Protonated Form, in International Journal of Quantum Chemistry, volume 46, pp. 171-181
Michèle FONTAINE-CASIER, Joseph DELHALLE, Mireille DEFRANCESCHI, Gérard LÉCAYON, Jacques BOISSEL

1993

A comparative theoretical study of dimethyl ether, diethyl ether, isopropyl methyl ether and their perfluorinated analogs, in Journal of molecular structure, volume 300, pp. 607-617
Michèle FONTAINE-CASIER, Joseph DELHALLE, Mireille DEFRANCESCHI, Jean-Michel BOURIN

1993

Special Issue - Proceedings of the 1992 Namur SCF Conference 1., in Internat. J. Quantum Chem., volume 45, pp. 489-490
Jean-Marie ANDRÉ, Daniel VERCAUTEREN, Jean-Pol VIGNERON

1993

Molecular Scene Analysis: The Integration of Direct Methods and Artificial Intelligence Strategies for Solving Protein Crystal Structures, in Acta Cryst. D , volume 49, pp. 168-178
Suzanne FORTIER, Ian CASTLEDEN, Janice GASGOW, Darrell CONKLIN, Christopher WALMSLEY, Laurence LEHERTE, Frank ALLEN

1993

Crystal structure of 4-amino-3-(2-benzothiophen) butyric acid, a baclofen analogue, in Bulletin de la Société chimique de Belgique, volume 102, issue 10, pp. 639-643
Bernard PIRARD, Guy EVRARD, Bernadette NORBERG, P. BERTHELOT, C. VACCHER, M. DEBAERT, François DURANT

1993

Conformational Distribution of Baclofen Analogues by 1H and 13C NMR Analyses and ab initio MO STO-3G or STO-3G* Calculations, in J. Mol. Struct., volume 301, pp. 199-210
Claude VACCHER, Pascal BERTHELOT, Michel DEBAERT, Gaston VERMEERSCH, René GUYON, Bernard PIRARD, Daniel VERCAUTEREN, Magdalena DORY, Guy EVRARD, François DURANT

1993

Crystal Structures of Baclofen Analogs: 3-Thienyl- and 3-Furylaminobutyric Acids, in J. Cryst. Spectrosc. Res., volume 23, pp. 843-848
Bernard PIRARD, Guy EVRARD, Bernadette NORBERG, Pascal BERTHELOT, Claude VACCHER, Michel DEBAERT, Daniel VERCAUTEREN, François DURANT

1993

Molecular structure analysis of moclobemide, a monoamine oxidase inhibitor, in Bulletin de la Société chimique de Belgique, volume 102, issue 5, pp. 329-333
Johan WOUTERS, Florence MOUREAU, Bernadette NORBERG, Guy EVRARD, François DURANT

1993

Characterization of the Physico-Chemical Properties of the Imidazopyridine Derivative Alpidem. Comparison with Zolpidem, in Eur. J. Med. Chem., volume 28, pp. 323-335
Guy GEORGES, Daniel VERCAUTEREN, Guy EVRARD, François DURANT, Pascal GEORGE, Alexandre WICK

1992

Insights into the molecular structure and chemical bonding of regular oligomers and polymers from valence XPS spectra, in J. Molecular Structure, volume 261, pp. 187-202
Joseph DELHALLE, Michael DELEUZE

1992

Insights into the molecular structure and chemical bonding of regular oligomers and polymers from valence XPS spectra, in Internat. J. Quantum. Chem. , volume 42, pp. 45-54
Joseph DELHALLE, Michael DELEUZE

1992

Momentum space functions for polymers, in Journal of physics: condensed matter, issue 4, pp. 5675-5691
J. L. CALAIS, M. DEFRANCESCHI, Joseph FRIPIAT, Joseph DELHALLE

1992

From uncoupled to coupled Hartree-Fock polarizabilities of infinite polymeric chains: Pariser-Parr-Pople applications to the polyacetylene chains, in Journal of chemical physics, volume 96, issue 11, pp. 8330-8337
Benoît CHAMPAGNE, Joseph FRIPIAT, Jean-Marie ANDRÉ

1992

Second-Order Green's function calculations of the ionization potentials of a(H2)7 chain embedded in a homogeneous electric field, in Theoret. Chim. Acta., volume 82, pp. 309-319
Michael DELEUZE, Joseph DELHALLE, PICKUP

1992

A comparative study of acrylonitrile, 2-butenenitrile, 3-butenenitrile and 2-methyl-2-propenenitrile electropolymerization on a nickel cathode, in Langmuir, volume 8, pp. 267-276
DENIAU, LECAYON, VIEL, HENNICO, Joseph DELHALLE

1992

Ab initio calculations of all-trans octatetraene and eigh isoelectronic conjugated chains : semiempirical heats of formation and stabilization energies, in Internat. J. Quantum. Chem. , volume 41, pp. 243-271
YOUNANG, Jean-Marie ANDRÉ, Joseph DELHALLE

1992

Application of Green's Function theory to the calculation of ionization potentials of model oligomeric systems, in Internat. J. Quantum. Chem. , volume 41, pp. 243-255
Michael DELEUZE, Joseph DELHALLE, Jean-Marie ANDRÉ

1992

Prospective theoretical and experimental study towards electrochemically grafted poly(N-vinyl-2-pyrrolidone) films on metallic surfaces, in Molecular Engineering, volume 1, pp. 317-332
YOUNANG, DEFRANCESCHI, LEONARD, LECAYON, Joseph DELHALLE

1992

Ab initio CPHF calculations of the static polarizability and second hyperpolarizability of small molecules: comparisons between standard and moderately large basis sets augmented with diffuse functions, in International journal of quantum chemistry, volume 42, pp. 1577-1594
Magdalena DORY, L. BEUDELS, Joseph FRIPIAT, Joseph DELHALLE, Jean-Marie ANDRÉ, M. DUPUIS

1992

Improving the one-electron states of ab initio LCAO-GTO calculations in momentum space: application to Be and B⁺ atoms, in Journal of molecular structure (Theochem), issue 254, pp. 145-159
Laurent DE WINDT, Joseph FRIPIAT, Joseph DELHALLE, M. DEFRANCESCHI

1992

Size-consistency aspects and physical interpretation of many-body green's function calculations on extended chains, in Phys. Rev. B., volume 46, pp. 15668-15681
Michael DELEUZE, Joseph DELHALLE, PICKUP, CALAIS

1992

Calcul ab initio des fréquences et des intensités de vibration de l'acétonitrile et de son dimère, in C.R. Acad. Sci Sér. II, volume 315, pp. 1181-1185
MATHIEU, DEFRANCESCHI, Joseph DELHALLE

1992

Befloxatone, a Spontaneously Reversible MAO-A Inhibitor: Modelisation at Molecular Level, in Clin. Neuropharmacol., volume 15, pp. 424-424
Jean-Jacques KOENIG, Florence MOUREAU, Daniel VERCAUTEREN, François DURANT, Fiona DUCREY, François-Xavier JARREAU

1992

Second-order Green's function study of the valence band formation of linear alkanes, in J. Electron Spectrosc., volume 60, pp. 37-56
Michael DELEUZE, Joseph DELHALLE, PICKUP

1992

What Does Zeolitic Water Look Like? Modelization by Molecular Dynamics Simulations, in Internat. J. Quantum Chem., volume 42, pp. 1291-1326
Laurence LEHERTE, Jean-Marie ANDRÉ, Eric DEROUANE, Daniel VERCAUTEREN

1992

Attempts to calculate the electron affinity of arylonitrile, in Internat. J. Quantum. Chem. Symp., volume 26, pp. 563-573
MALOTEAU, MOSLEY, Jean-Marie ANDRÉ, Joseph DELHALLE, PICKUP

1992

Second-order Green's function simulations of the valence XPS spectra of unsaturated hydrocarbons, in Internat. J. Quantum. Chem. Symp., volume 26, pp. 31-53
Michael DELEUZE, HORECZKY, Joseph DELHALLE, PICKUP

1992

Momentum space Hatree-Fock calculations. Basic equations for two-electron diatomic molecules and illustrative application to H2 through first iteration, in Numerische Mathematik, volume 63, pp. 67-82
FISCHER, DEFRANCESCHI, Joseph DELHALLE

1992

Momentum space functions for polymers, in J. Phys. Condens. Matter, volume 4, pp. 5675-6591
FISCHER, DEFRANCESCHI, Joseph FRIPIAT, Joseph DELHALLE

1992

Electronic characterization of all-trans polyethylene, in Physicalia magazine, volume 14, issue 2, pp. 123-153
Benoît CHAMPAGNE, Joseph FRIPIAT, Jean-Marie ANDRÉ

1992

Modification of molecular electronic structures under the influence of an electric field, in Proc. Internat. Conf. Dielectrics : Properties, Caracterization, and Applications, volume 260, pp. 201-203
DEFRANCESCHI, Joseph DELHALLE

1992

L'espace des impulsions: un espace pour le calcul et l'analyse de la structure électronique, in Journal of molecular structure (Theochem), issue 258, pp. 179-196
Mireille DEFRANCESCHI, Laurent DE WINDT, Joseph FRIPIAT, Joseph DELHALLE

1992

A Reversible Monoamine Oxidase Inhibitor, Toloxatone: Structural and Electronic Properties, in Eur. J. Med. Chem., volume 27, pp. 939-948
Florence MOUREAU, Johan WOUTERS, Daniel VERCAUTEREN, Sonia COLLIN, Guy EVRARD, François DURANT, Fiona DUCREY, Jean-Jacques KOENIG, François-Xavier JARREAU

1992

X-Ray Crystal Structure and Electronic Properties of SR 33557, a Novel Calcium Channel Blocker: Reflections on the Antagonist Activity, in Eur. J. Med. Chem., volume 27, pp. 485-493
Veronique GIBON, Bernadette NORBERG, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1992

Structure and Molecular Modeling of GABAA Receptor Antagonists, in J. Med. Chem., volume 35, pp. 1969-1977
Didier ROGNAN, Thierry BOULANGER, Rémy HOFFMANN, Daniel VERCAUTEREN, Jean-Marie ANDRÉ, François DURANT, Camille-Georges WERMUTH

1992

Stereoelectronic Properties of Baclofen and 4-Amino-3-(2-Thienyl) Butyric Acid, in Pharmacol. Commun., volume 2, pp. 168-168
Bernard PIRARD, Daniel VERCAUTEREN, Guy EVRARD, Pascal BERTHELOT, Claude VACCHER, Nathalie FLOUQUET, Michel DEBAERT, François DURANT

1991

An ab initio computational scheme for polymeric chains with fully converged Coulomb and exchange lattice sums, in International journal of quantum chemistry, issue 25, pp. 603-618
Joseph FRIPIAT, Jean-Marie ANDRÉ, Joseph DELHALLE, J. L. CALAIS

1991

La chimie quantique : un outil théorique pour la chimie, in Ann. Acad. Reg. Sci. Upsaliensis, volume 28, pp. 5-32
DEFRANCESCHI, Joseph DELHALLE, CALAIS

1991

Premiminary theoretical study of acrylonitrile and its methyl derivatives as monomers for electropolymerization under cathodic polarization, in Int. J. Quantum Chem. Symp., volume 25, pp. 507-526
HENNICO, Joseph DELHALLE, YOUNANG, DEFRANCESCHI, LECAYON, BOIZIAU

1991

Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics Simulations, in Computers Chem. , volume 15, pp. 273-285
Laurence LEHERTE, Jean-Marie ANDRÉ, Eric DEROUANE, Daniel VERCAUTEREN

1991

Importance of the orthogonalization procedure in ab initio numerical momentum space calculations, in Annales de la Société scientifique de Bruxelles, volume 105, issue 3, pp. 89-103
Laurent DE WINDT, Mireille DEFRANCESCHI, Joseph FRIPIAT, Joseph DELHALLE

1991

Kemit: a PHIGS-Based Molecular Modeling Program, in J. Mol. Graphics, volume 9, pp. 70-70
Didier VANDERVEKEN, Guy BAUDOUX, Daniel VERCAUTEREN, François DURANT

1991

A localized-basis monoexcited configuration interaction technique for extended asystems, in J. Chem. Phys., volume 94, pp. 8520-8528
KARADAKOV, CALAIS, Joseph DELHALLE

1991

Self-Diffusion of Water into a Ferrierite-Type Zeolite by Molecular Dynamics Simulations, in J. Chem. Soc. Faraday Trans. , volume 87, pp. 1959-1970
Laurence LEHERTE, Jean-Marie ANDRÉ, Eric DEROUANE, Daniel VERCAUTEREN

1991

Molecular Dynamics Studies of Sorbates in Zeolites: Water in Ferrierite, in Catalysis Today, volume 10, pp. 177-200
Laurence LEHERTE, Jean-Marie ANDRÉ, Eric DEROUANE, Daniel VERCAUTEREN

1991

Acrylonitrile versus allyl cyanide : the role of electronic conjugation in high electric field condition, in Chemical Physics, volume 153, pp. 39-49
RAYNAUD, REYNAUD, ELLINGER, HENNICO, Joseph DELHALLE

1991

Synthesis, Pharmacology and X-Ray Studies of Baclofen Analogues, in Eur. J. Med. Chem., volume 26, pp. 395-402
Pascal BERTHELOT, Claude VACCHER, Nathalie FLOUQUET, Michel LUYCKX, Claude BRUNET, Thierry BOULANGER, Jean-Pol FRIPPIAT, Daniel VERCAUTEREN, Michel DEBAERT, Guy EVRARD, François DURANT

1991

Etude structurale de benzamides substitués à activité antidopaminergique D-2: comparaison avec des orthopramides au profil antisérotoninergique 5HT-3, in Journal de pharmacie de Belgique, issue 46, pp. 55-66
Sonia COLLIN

1991

XPS and XES spectra of poly(ethyleneoxide) and poly(vinylalcohol) : experiment and theory, in Macromolecules, volume 24, pp. 2757-2765
Pierre BOULANGER, MAGERMANS, Jacques VERBIST, Joseph DELHALLE, URCH

1991

Contributions of Crystal Structures, Molecular Electrostatic Potential Maps, and Lipophilicity Data to Structure-Activity Relationships of some Conformationally Restricted Nortropane Benzamide Neuroleptics, in J. Cryst. Spectrosc. Res., volume 21, pp. 431-443
Sonia COLLIN, Alain PATINY, Daniel VERCAUTEREN, Bernadette NORBERG, Guy EVRARD, François DURANT

1991

X-Ray Crystal Structures of three Nonbenzodiazepenic Ligands for the Benzodiazepine Receptor Sites: SR95926, CMW1842, and L16317; Ab Initio MO Study of the Electronic Properties, in J. Cryst. Spectrosc. Res., volume 21, pp. 287-295
Thierry BOULANGER, Christine EVRARD, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1991

Crystal Structure of R 29490, an N-Methylated Analog of a Potent Steroidic GABA-A Antagonist: 3alpha-hydroxy-16-imino-5beta-17-aza-androstan-11-one, R 5135, in Bull. Soc. Chim. Belg., volume 100, pp. 517-519
Thierry BOULANGER, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1991

On the characterization of some terpenes from Renealmia alpinia Rott. (Maas) oleoresin, in Flavour and fragrance journal, volume 6, pp. 87-91
G. LOGNAY, M. MARLIER, M. SEVERIN, E. HAUBRUGE, Veronique GIBON, E. TREVEJO

1991

Synthesis and biochemical evaluation of baclofen analogues locked in the baclofen solid-state conformation, in Journal of medicinal chemistry, issue 34, pp. 1307-1313
André MANN, Thierry BOULANGER, Barbara BRANDAU, François DURANT, Guy EVRARD, Michel HEAULME, Eric DESAULLES, Camille-Georges WERMUTH

1991

Stereoselective synthesis of 3-alkylated glutamic acids: application to the synthesis of secokainic acid, in Journal of organic chemistry, volume 56, pp. 5729-5733
Isabelle JAKO, Pierre UIBER, André MANN, Camille-Georges WERMUTH, Thierry BOULANGER, Bernadette NORBERG, Guy EVRARD, François DURANT

1990

Effect of erucic acid on the polymorphism of hydrogenated rapeseed oil, in Fett:Wissenschaft Technologie = Fat: science technology, volume 92, issue 6, pp. 229-231
M. COSSEMENT, M. MICHAUX, G. LOGNAY, Veronique GIBON, C. DEROANNE

1990

Influence of cis and trans double bonds on the thermal and structural properties of monoacid triglycerides, in Journal of the American oil chemists' society / JAOCS, volume 67, issue 10, pp. 653-660
Amelia DESMEDT, C. DEROANNE, Christine CULOT, François DURANT, Veronique GIBON

1990

Structural characterisation of the new brain imaging agent [^99mTc][TcO(L)], H₃L = N-4-Oxopentan-2-ylidene-N'-pyrrol-2-ylmethylethane-1,2-diamine, in Journal of the Chemical society. Chemical communications, issue 24, pp. 1772-1773
Gillian MORGAN, Ulrich ABRAM, Guy EVRARD, François DURANT, Marcel DEBLATON, Pierre CLEMENS, Paul VAN DEN BROECK, John R. THORNBACK

1990

High electric field effects on the acrylonitrile molecule : an ab initio study, in Chem. Phys. , volume 142, pp. 191-201
RAYNAUD, REYNAUD, ELLINGER, HENNICO, Joseph DELHALLE

1990

Momentum space calculations on the He atom, in Eur. J. Phys., volume 11, pp. 172-178
DEFRANCESCHI, Joseph DELHALLE

1990

Interactive Crystal Packing Using the PHIGS Standard, in J. Mol. Graphics, volume 8, pp. 242-242
Didier VANDERVEKEN, Guy BAUDOUX, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1990

The formation of a polymer film on the surface of a cathodically polarized nickel electrode in the present of 4-chlorostyrene, in J. Chem. Soc. Perkin Trans., volume 2, pp. 1433
DENIAU, LECAYON, VIEL, ZALCZER, BOIZIAU, HENNICO, Joseph DELHALLE

1990

Dependence of RHF properties of hydrogen and helium chains on the exchange lattice summations, in International journal of quantum chemistry. Quantum chemistry symposium, issue 24, pp. 593-606
Joseph FRIPIAT, Joseph DELHALLE, Jean-Marie ANDRÉ, J. CALAIS

1990

Structural and Electronic Analysis of Peripheral Benzodiazepine Ligands: Description of the Pharmacophoric Elements for their Receptors, in Internat. J. Quantum Chem., Quantum Biol. Symp., volume 17, pp. 1-25
Guy GEORGES, Daniel VERCAUTEREN, Didier VANDERVEKEN, Rudi HORION, Guy EVRARD, Joseph FRIPIAT, Jean-Marie ANDRÉ, François DURANT

1990

Improving the one-electron states of ab initio GTO calculations in momentum space: tests on two-electron systems: H^-, He and Li⁺, in Bulletin de la Société chimique de Belgique, volume 99, issue 3, pp. 135-145
Joseph DELHALLE, Joseph FRIPIAT, Mireille DEFRANCESCHI

1990

Delocalization of the acid function in molecular sieves, in Zeolites, volume 10, pp. 221-222
Eric DEROUANE, Joseph FRIPIAT, Jean-Marie ANDRÉ

1990

Theoretical study of the dependence of the valence electronic levels on the tacticity and conformation of acrylonitrile model oligomers, in J. Chem. Soc. Faraday Trans., volume 86, pp. 1025-1031
HENNICO, Joseph DELHALLE, BOIZIAU, LECAYON

1990

Quantum mechanical calculations on molecular sieves. 2: Model cluster investigation of silicoaluminophosphates, in Journal of physical chemistry, issue 94, pp. 1687-1692
Eric DEROUANE, Joseph FRIPIAT, R. VON BALLMOOS

1990

Quantum chemistry and molecular engineering of oligomeric and polymeric materials for optoelectronics, in Chem. Rev., volume 91, pp. 843-865
Jean-Marie ANDRÉ, Joseph DELHALLE

1989

Exchange singularities in the RHF energy band spectrum of metallic polymer, in J. Mol. Struct., volume 188, pp. 213-229
CALAIS, Joseph DELHALLE

1989

X-ray photoelectron spectroscopic and theoretical study of the conformational dependence of the valence electronic levels on hexagonal and orthorhombic polyoxymethylenes, in Macromolecules, volume 22, pp. 172-179
Pierre BOULANGER, Joseph RIGA, Jacques VERBIST, Joseph DELHALLE

1989

Electronic structure and nonlinear optical properties of aromatic polymers and their derivatives, in Synthetic Metals, volume 28, pp. 533-542
Jean-Luc BREDAS, DORY, THEMANS, Joseph DELHALLE, Jean-Marie ANDRÉ

1989

Electronic structure of segmented polyacetylene : influence of a random distribution of sp3 defects and soliton wavefunction characteristics, in Synthetic Metals, volume 28, pp. D259-D265
HENNICO, Joseph DELHALLE, Jean-Marie ANDRÉ, TOUSAINT, Jean-Luc BREDAS

1989

Experimental and theoretical studies of the gas-phase protonations of vinyl ethers, vinyl sulfides and vinyl selenides, in J. Am. Chem. Soc., volume 111, pp. 5028-5036
ÖSEPAY, Joseph DELHALLE, NSUNDA, ROLLI, HOURIET, Laszlo HEVESI

1989

Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite from Molecular Dynamics Simulation, in Studies in Surface Science and Catalysis, volume 49, pp. 773-783
Laurence LEHERTE, Daniel VERCAUTEREN, Eric DEROUANE, George LIE, Enrico CLEMENTI, Jean-Marie ANDRÉ

1989

Molecular Structure Analysis of Benzamide Neuroleptics. Part 13. A Tropapride Sulphonamidic Analogue C15H22N3O3SCl, in J. Chem. Soc. Perkin Trans. II, pp. 407-412
Sonia COLLIN, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1989

An ab initio study of the equilibrium geometry and electric polarizability of polyethylene, polysilane, polyacetylene and polysilylene model compounds, in Bulletin de la Société chimique de Belgique, volume 98, issue 9-10, pp. 811-815
Joseph DELHALLE, Benoît CHAMPAGNE, Magdalena DORY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1989

Stereoselective synthesis and reactions of 1-seleno-4-tert-butyl cyclohexyllithiums, in Tetrahedron Lett., volume 30, issue 41, pp. 5635-5638
Alain KRIEF, Guy EVRARD, Elias BADAOUI, Veronique DE BEYS, Reiner DIEDEN

1989

About the mechanism of the rearrangement of beta-hydroxyalkylselenides to ketones, in Tetrahedron Lett., volume 30, issue 5, pp. 575-576
Alain KRIEF, Jean-Louis LABOUREUR, Guy EVRARD, Bernadette NORBERG, E. GUITTET

1989

Molecular Structure of Two Gastrokinetic Compounds, Cisapride and R53757: Comparison with Dopaminergic D2 Antagonists, in J. Mol. Struct., volume 214, pp. 159-175
Sonia COLLIN, Daniel VERCAUTEREN, Guy EVRARD, François DURANT, Jan TOLLENAERE, Henrick MOEREELS

1989

Crystal structure of a decahydroquinoline thiocarbamate derivative (SR33434) with anticalcic properties, in Journal of crystallographic and spectroscopic research, volume 19, issue 4, pp. 775-785
Veronique GIBON, Sylvia BLESGEN, Guy EVRARD, François DURANT

1989

Structure analysis of anticonvulsant drugs: 5-(p-chlorophenylmethyl)-3-methyl-2-pyrrolidinone,cis(I) and trans (II) isomers, in Acta crystallographica. Section C: Crystal structure communications, issue 45, pp. 454-457
Guy GEORGES, Bernadette NORBERG, Guy EVRARD, François DURANT

1989

Effects of Long-Range Interactions in Zeolite-Like Systems: Interaction Energies and Self-Diffusion Coefficient of Water in Ferrierite from a Molecular Dynamics Simulation, in J. Mol. Catal., volume 54, pp. 426-438
Laurence LEHERTE, Jean-Marie ANDRÉ, Daniel VERCAUTEREN, Eric DEROUANE

1989

Comparison between Optimized and Crystal Structures of R5135, a Potent Steroidic GABA-A Antagonist: Ab Initio Molecular Orbital Charge Population Analysis, in J. Mol. Struct., volume 212, pp. 315-322
Thierry BOULANGER, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1989

QSAR of Nortropane-Substituted Benzamides: Use of Lipophilic (RP-HPLC) and Electronic (1H-NMR) Parameters, in Eur. J. Med. Chem., volume 24, pp. 163-169
Sonia COLLIN, Nabil EL TAYAR, Han VAN DE WATERBEEMD, Florence MOUREAU, Daniel VERCAUTEREN, François DURANT, Michel LANGLOIS, Bernard TESTA

1989

Structural Requirements of Na+-Dependent Antidopaminergic Agents: Tropapride, Piquindone, Zetidoline, and Metoclopramide. Comparison with Na+-Independent Ligands, in J. Comput.-Aided Molecular Design, volume 3, pp. 39-53
Sonia COLLIN, Daniel VERCAUTEREN, Didier VANDERVEKEN, Guy EVRARD, François DURANT

1989

Electro-organic synthesis and X-ray crystal structure of the novel complex 2,7-dimethyl-6,8-bis(methylthio)pyrrolo[1,2-a]pyrazinium tri-iodomercurate(II), in Journal of the chemical society. Perkin transactions. 2: Ohysical organic chemistry, pp. 391-394
Claude VACCHER, Pascal BERTHELOT, Michel DEBAERT, André DARCHEN, Jean Louis BURGOT, Guy EVRARD, François DURANT

1989

Stereoelectronic Study of Zetidoline, a Dopamine D2 Receptor Antagonist, in J. Med. Chem., volume 32, pp. 38-42
Sonia COLLIN, Guy EVRARD, Daniel VERCAUTEREN, François DURANT, Pierre-Alain CARRUPT, Han VAN DER WATERBEEMD, Bernard TESTA

1989

Potentials of an alternative scheme for ab initio polymer band structure calculations: illustration on the chain of hydrogen atoms, in International journal of quantum chemistry, volume 36, pp. 341-351
Joseph FRIPIAT, Joseph DELHALLE, Jean-Marie ANDRÉ

1989

Ab initio calculations of the static electric polarizability of infinite polymer chains, in J. Mol. Struct., volume 188, pp. 299-312
BARBIER, Joseph DELHALLE, Jean-Marie ANDRÉ

1989

Molecular Structure and Electronic Populations of Two Ligands for the Benzodiazepine Receptor Sites: 3-Methyl-6-Phenyl- and 3-Methyl-7-Phenyl-1,2,4-Triazolo[4,3-b] Pyridazines, SR95199 and SR95195; XRD Analysis and Ab Initio MO Calculations: x-ray diffraction analysis and ab initio MO calculations, in J. Cryst. Spectrosc. Res., volume 19, pp. 399-410
Thierry BOULANGER, Laurence LEDENT, Bernadette NORBERG, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1989

On the Origin of the External Surface Barrier to Sorption in Microporous Solids, in J. Catal., volume 119, pp. 266-268
Eric DEROUANE, Laurence LEHERTE, Daniel VERCAUTEREN, Amand LUCAS, Jean-Marie ANDRÉ

1989

Structural and Electronic Properties of Anticonvulsant Drugs: Substituted 3-Tertiary- Amino-6-Aryl-Pyridazines, -1,2,4-Triazines, and -Pyrimidines, in J. Chem. Soc. Perkin Trans. II, pp. 449-455
Guy GEORGES, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1989

Crystal Structure and Quantum Electronic Analyses of Pitrazepin, a Gamma-Aminobutyric Acid (GABA) Receptor Antagonist, in J. Chem. Soc. Perkin Trans. II, pp. 217-221
Thierry BOULANGER, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1989

Density of electronic states in periodic and disordered chains of segmented polyacetylene, in Synth. Met., volume 31, pp. 9-22
HENNICO, Joseph DELHALLE, ANDRE, BREDAS

1988

An ab initio study of the electric field influence on the electron distribution of HCN,CH3CH, CH2=CHCN and CH2=C(CN)2, in Chem. Phys. Lett., volume 152, pp. 207-214
HENNICO, Joseph DELHALLE, RAYNAUD, REYANUD, ELLINGER

1988

Calculations of molecular polarizabilities form electric-field-variant atomic orbitals : an analysis of the problem and its application to the hydrogen molecule and to the alkane series, in Internat. J. Quantum. Chem. Symp., volume 22, pp. 665-678
Jean-Marie ANDRÉ, Joseph DELHALLE, Joseph FRIPIAT, HENNICO, PIELA

1988

Occupation function in extended systems, in Physica Scripta, volume 38, pp. 746-752
CALAIS, Joseph DELHALLE

1988

On the restricted Hartree-Fock description of oligomer chains with expected metallic character, in J. Molecular Structure, volume 179, pp. 393-406
Jean-Marie ANDRÉ, Joseph DELHALLE, Joseph FRIPIAT, HENNICO, CALAIS, PIELA

1988

Exchange effects on the inner valence and core energy bands and density of states of metallic chains, in J. Phys. C., volume 21, pp. L499-L502
Joseph DELHALLE, CALAIS

1988

RHF energy band shapes for metallic chains : dependence on the summation of exchange contributions. An illustration on the linear chain of hydrogen atoms, in J. Chem. Phys., volume 88, pp. 3141-3146
Joseph DELHALLE, DELVAUX, Joseph FRIPIAT, Jean-Marie ANDRÉ, CALAIS

1988

An XPS study of hexagonal polyoxymethylene with various bulk morphologies. Surface modifications under X-ray exposure, in Polymer, volume 29, pp. 797-801
Pierre BOULANGER, Joseph RIGA, Joseph DELHALLE, Jacques VERBIST

1988

Théorie quantique des polymères et objectifs industriels, in Nouvelles des Sciences et des Technologies, volume 6, pp. 41-46
Jean-Marie ANDRÉ, Jean-Luc BREDAS, Joseph DELHALLE

1988

Self-Diffusion Coefficient Determination of Water in Ferrierite by Molecular Dynamics, in Chem. Phys. Lett., volume 145, pp. 237-241
Laurence LEHERTE, George LIE, K. SWAMY, Enrico CLEMENTI, Eric DEROUANE, Jean-Marie ANDRÉ

1988

On the restricted Hartree-Fock description of oligomer chains with expected metallic character, in Journal of molecular structure (Theochem), issue 179, pp. 393-406
Jean-Marie ANDRÉ, Joseph DELHALLE, Joseph FRIPIAT, Genevieve HENNICO, Jean-Louis CALAIS, Lucjan PIELA

1988

Catalyse et chimie théorique: application aux zéolithes, in Nouvelles de la science et des technologies, volume 6, issue 1, pp. 35-40
Joseph FRIPIAT, Eric DEROUANE

1988

Electronic and nonlinear optical properties of polyarylene vinylenes and related conjugated systems, in SPIE Proceedings, volume 971, pp. 42-50
Jean-Luc BREDAS, DORY, THEMANS, Joseph DELHALLE, Jean-Marie ANDRÉ

1988

Molecular structure of opiate alkaloids. Part II: Crystal structures of 4-methylhomobenzomorphan hydrobromide (I) and 4,12Β-dimethylhomobenzomorphan (II), in Canadian journal of chemistry, volume 66, pp. 1763-1769
André MICHEL, Guy EVRARD, Bernadette NORBERG, Eugène MILCHERT

1988

3- and 5-Isoxazolol Zwitterions: a Model of Interaction with the GABA-A Receptor Relating to Agonism and Antagonism, in Internat. J. Quantum Chem., Quantum Biol. Symp., volume 15, pp. 149-165
Thierry BOULANGER, Daniel VERCAUTEREN, François DURANT, Jean-Marie ANDRÉ

1988

Etude physico-chimique des propriétés stéréoélectroniques d'amino-pyridazines, in Actual. chim. thér., volume 16, pp. 241-258
François DURANT, Christine VAN DER BREMPT

1988

Structural Requirements of Na+-Dependent Antidopaminergic Agents Compared with Na+-Independent Analogs, in J. Mol. Graphics, volume 6, pp. 226-226
Sonia COLLIN, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1988

Interactive Computer-Aided Molecular Design Using the PHIGS Standard on IBM Workstations, in J. Mol. Graphics, volume 6, pp. 226-226
Daniel VERCAUTEREN, Didier VANDERVEKEN, Guy BAUDOUX, François DURANT

1988

Structure of the sodium salt of penicillanic acid, in Acta crystallographica. C, issue 44, pp. 652-654
Veronique GIBON, Bernadette NORBERG, Guy EVRARD, François DURANT

1988

Molecular structure of opiate alkaloids. Part I: Crystal structure of two 16-alkyl analogues of thebaine and oripavine, in Canadian journal of chemistry, volume 66, pp. 2498-2505
André MICHEL, M. PROULX, Guy EVRARD, Bernadette NORBERG, E. MILCHERT

1988

Une vue des relations entre le calcul scientifique et l'industrie de l'information: vers une chimie-physique informatique, in Nouvelles de la Science et des Technologies, volume 6, pp. 57-63
Jean-Marie ANDRÉ, Daniel VERCAUTEREN, Jean-Pol VIGNERON

1988

Monte Carlo Simulations of Water Interaction with a Ferrierite Type Zeolite Structure, in Studies in Surface Science and Catalysis, volume 37, pp. 293-300
Laurence LEHERTE, Daniel VERCAUTEREN, Eric DEROUANE, Jean-Marie ANDRÉ

1988

Structural and Electronic Analysis of 7-Phenyltriazolo[4,3-b]pyridazine, a Benzodiazepine Receptor Ligand, in Acta cryst. C, volume 44, pp. 1759-1762
Thierry BOULANGER, Laurence LEDENT, Daniel VERCAUTEREN, Bernadette NORBERG, Guy EVRARD, François DURANT

1988

Calculations of molecular polarizabilities from electric-field-variant atomic orbitals: an analysis of the problem and its application to the hydrogen molecule and to the alkane series, in International journal of quantum chemistry. Quantum chemistry symposium, volume 22, pp. 665-678
Jean-Marie ANDRÉ, Joseph DELHALLE, Joseph FRIPIAT, Genevieve HENNICO, L. PIELA

1988

Structure analyses of R48455 a potent D₂ antagonist and its inactive isomer R49399, in European journal of medicinal chemistry, issue 23, pp. 69-76
Sonia COLLIN, Bernadette NORBERG, Guy EVRARD, François DURANT, Jan TOLLENAERE, Hendrick MOEREELS

1988

Crystal structure of 2-(2-amino-4-thiazolyl)2Z-methoxyimino methylacatamide hydrochloride monohydrate an analog to the C₇ side chain of cefotaxime, in Bulletin de la Société chimique de Belgique, volume 97, issue 5, pp. 325-327
Guy LAURENT, Bernadette NORBERG, François DURANT

1987

Ab initio calculations of all-trans octatetrane and some isoelectronic conjugated chains : equilibrium geometry and longitudinal electric polarizability, in New. J. Chem., volume 11, pp. 403-407
YOUNANG, Joseph DELHALLE, Jean-Marie ANDRÉ

1987

X-ray structure determination of a polymorphic form of Tropapride a well-known antidopaminergic agent, C₂₃H₂₈N₂O₃.HCl.H₂O, in Bulletin de la Société chimique de Belgique, volume 96, issue 4, pp. 337-338
Sonia COLLIN, Alain PATINY, Guy EVRARD, François DURANT

1987

Structure cristalline du composé CP1049S: thréo-1-(6-thiochromannyl)-2-n. octylamino-1-propanol, in Bulletin de la Société chimique de Belgique, volume 96, issue 5, pp. 413-414
Guy EVRARD, Bernadette NORBERG, C. MAES, François DURANT

1987

X-ray crystal structure of CP556S, in Bulletin de la Société chimique de Belgique, volume 96, issue 6, pp. 483-484
François DURANT, Bernadette NORBERG, Guy EVRARD

1987

Gas phase ultraviolet photoelectron study of the 3,7-diphenyl- and 3,7-bis(dimenthylamino)-1,5-dithia-2,4,6,8-tetrazocines, in J. Chem. Soc. Perkin Trans., volume II, pp. 259-262
Jean-Pol BOUTIQUE, Roberto LAZZARONI, Joseph RIGA, Jacques VERBIST, PFISTER-GUILLOUZO, Joseph DELHALLE, Joseph FRIPIAT, HADDON, KAPLAN

1987

Preliminary theoretical search for possible conformational signatures in the valence X-ray photoelectron spectra of ordered polyethyelene surfaces, in J. Chem. Phys., volume 2, issue 83, pp. 503-511
Joseph DELHALLE, DELHALLE, Joseph RIGA

1987

Electronic structure of conducting polymers from heteroatomic bicyclic compounds, in Synth. Met., volume 21, pp. 189-196
Roberto LAZZARONI, DE PRYCK, DEBAISIEUX, Joseph RIGA, Jacques VERBIST, Jean-Luc BREDAS, Joseph DELHALLE, Jean-Marie ANDRÉ

1987

Equilibrium geometry and electrical polarizability of formic acid, formamide and their cyclic hydrogen-bonded pairs, in International journal of quantum chemistry. Quantum biology symposium, issue 14, pp. 85-103
Magdalena DORY, Joseph DELHALLE, Joseph FRIPIAT, Jean-Marie ANDRÉ

1987

A direct-space analysis of the Hartree-Fock energy bands and density of states for metallic extended systems, in Phys. Rev. B, volume 35, pp. 9460-9466
Joseph DELHALLE, CALAIS

1987

Momentum space as an alternative to improve ab initio calculations using atomic Gaussian basis sets: preliminary investigation on hydrogen atom, in Annales de la Société scientifique de Bruxelles, volume 101, issue 1, pp. 9-21
Joseph DELHALLE, Joseph FRIPIAT, Mireille DEFRANCESCHI

1987

Molecular structure analysis of benzamide neuroleptics and analogs, in Acta crystallographica. C, issue 43, pp. 697-699
Sonia COLLIN, Guy EVRARD, François DURANT

1987

Density of electronic states of regular and disordered model chains of acetylene-carbon monoxides copolymers, in Solid State Commun, volume 64, pp. 1257-1260
HENNICO, Joseph DELHALLE, Jean-Marie ANDRÉ, SEEL, LADIK

1987

Molecular structure analysis of benzamide neuroleptics and analogs. XII: (exo)-2, 3-dimethoxy-N-[8-(phenylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]thiobenzamide, hydrochloride, in Bulletin de la Société chimique de Belgique, volume 96, issue 8, pp. 595-602
Sonia COLLIN, Guy BAUDOUX, Guy EVRARD, François DURANT

1987

Etude conformationnelle de cétopipérazines: (I)3R-méthyl-6-carbéthoxy-2-oxopipérazine, (II)3R-[p-hydroxybenzyl]-6-carbéthoxy-2 oxopipérazine: I, II en solution et structure cristalline de II, in Canadian journal of chemistry, volume 65, pp. 1308-1312
Andre MICHEL, Guy EVRARD, Bernadette NORBERG

1987

Crystal structure of 2-(2-amino-4-thiazolyl-5-chloro)-2-Z-methoxymino N-methyl acetamide, C₇O₂N₄SClH₉, in Bulletin de la Société chimique de Belgique, volume 96, issue 10, pp. 747-749
Guy LAURENT, Bernadette NORBERG, François DURANT

1987

Finite hydrocarbon chains incorporating cumulenic structures: prediction by ab initio calculations of their equilibrium geometry and electric polarizability, in Journal of the Optical society of America B, volume 4, issue 6, pp. 1047-1054
V. BODART, Joseph DELHALLE, Magdalena DORY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1987

Toward fully numerical evaluation of momentum space HF wave functions. Numerical experiments on the He atom, in Int. J. Quantum Chem. Symp., volume 21, pp. 425-433
Joseph DELHALLE, DEFRANCESCHI

1987

3- and 5-Isoxazolol Zwitterions: an ab initio Molecular Orbital Study Relating to GABA Agonism and Antagonism, in J. Theor. Biol., volume 127, pp. 479-489
Thierry BOULANGER, Daniel VERCAUTEREN, François DURANT, Jean-Marie ANDRÉ

1987

Structural and Electronic Comparative Analysis of Aminopyridazines Showing Anti-GABA Activity. Crystal Structure of 2-(Carboxy-3'-Propyl)-3-Amino-6-Cyclohexylpyridazinium Bromide. Ab initio Mulliken Population Analysis of the 6-Phenyl-Substituted: ab initio Mulliken population analysis of the 6-phenyl-substituted analog compared to GABA, in J. Cryst. Spectrosc. Res., volume 17, pp. 561-573
Thierry BOULANGER, Daniel VERCAUTEREN, Guy EVRARD, François DURANT

1987

Crystal and Molecular Structure Analysis of Gamma-Hydroxybutyrate (GHB) Analogs: Trans-4-Hydroxycrotonic Acid (THCA), Trans-4-Hydroxy-4-o-Chlorophenylcrotonic Acid (THCCA), and Trans-4-Hydroxy-4-p-Nitrophenylcrotonic Acid (THNCA), in J. Cryst. Spectrosc. Res., volume 17, pp. 71-80
Thierry BOULANGER, Guy EVRARD, Daniel VERCAUTEREN, François DURANT

1987

Molecular structure of 3-phenyl-5-methyl-4-isoxazolyl-penicillin sulfone (oxacillin sulfone): C₁₉H₁₉N₃O₈S, in Journal of crystallographic and spectroscopic research, volume 17, issue 6, pp. 751-760
Veronique GIBON, Kristina SZAFRANIAK, Guy EVRARD, François DURANT

1987

Molecular structure analysis of benzamide neuroleptics and analogs. XI: exo-2,3-dihydro-N-(8-benzyl-8-azabicyclo[3.2.1]oct-3-yl)-1,3-benzodioxole-5-carboxamide and exo-2,3-dihydro-N-(8-benzyl-8-azabicyclo[3.2.1]oct-3-yl)-1,4-benzodioxin-4-carboxamide, in Acta crystallographica. C, issue 43, pp. 572-578
Sonia COLLIN, Bernadette NORBERG, Guy EVRARD, François DURANT

1987

Pathological aspects of RHF band calculations for metallic chains, in Int. J. Quantum Chem. Symp., volume 21, pp. 115-129
Joseph DELHALLE, CALAIS

1987

X-ray crystal structure of alfentanyl (R39209)*, an analgesic of the fentanyl family, in Bulletin de la Société chimique de Belgique, volume 96, issue 4, pp. 331-332
François DURANT, Andre MICHEL, Brigitte LEBRUN, Guy EVRARD

1987

Crystal structure of ethyl 2-(2-amino-4-thiazolyl)-2(Z)-methoxy-iminoethyl acetate hydrobromide and its relation to cefotaxime, in Annales de la Société scientifique de Bruxelles, volume 101, issue 4, pp. 159-164
Guy LAURENT, Guy EVRARD, Bernadette NORBERG, François DURANT

1986

Structure électronique des dianions B₁₂H₁₂^2- et B₉C₂H₁₁^2-, in Canadian journal of chemistry, volume 64, pp. 1752-1757
Annick GOURSOT, Edouard PÉNIGAULT, Henry CHERMETTE, Joseph FRIPIAT

1986

Molecular structure analysis of monoamine oxidase inhibitors: moclobemide, p-chloro-N-(2 ethylmorpholinium)-benzamide chloride monohydrate, C₁₃H₁₇N₂O₂Cl.HCl.H₂O, in Bulletin de la Société chimique de Belgique, volume 95, issue 2, pp. 103-106
François DURANT, Christine VAN DER BREMPT, Francoise BUFKENS, Guy EVRARD

1986

Structure of an aminopyridazine derivative, in Acta crystallographica. C, issue 42, pp. 1206-1208
Christine VAN DER BREMPT, Guy EVRARD, François DURANT

1986

Structure analysis of minaprine analogs: 3-morpholinoethylamino-6-phenyl-4-pyridazinecarboxamide monohydrate (I) and butyl 3-phenethylamino-6-phenyl-4-pyridazinecarboxylate (II), in Acta crystallographica. C, issue 42, pp. 214-217
Christine VAN DER BREMPT, François DURANT, Guy EVRARD

1986

Interactive Flexible Molecular Fitting Program to be Integrated into Computer-Aided Molecular Modelling Systems, in J. Mol. Graphics, volume 4, pp. 194-199
Joseph LEJEUNE, Andre MICHEL, Daniel VERCAUTEREN

1986

Molecular structure analysis of benzamide neuroleptics and analogs. VII: 1-benzyl-4-(2,3-dimethoxyphenylaminocarbonyl)2,6-ethanopiperidinium chloride, in Acta crystallographica. Section C: Crystal structure communications, issue 42, pp. 199-201
Sonia COLLIN, François DURANT, Guy EVRARD

1986

Interaction of Phospholipids (Lysophosphatidylethanolamines) with Water and Sodium Cation, in J. Biol. Phys., volume 14, pp. 49-56
Purbhan SWAMINATHAN, Daniel VERCAUTEREN, Kwang KIM, Enrico CLEMENTI

1986

Molecular structure of monoamine inhibitors: 4-(5-methoxy-7-bromo-benzofuranyl-2-) piperidine hydrochloride, C₁₄H₁₆NO₂Br.HCl, in Bulletin de la Société chimique de Belgique, volume 95, issue 2, pp. 139-140
Christine VAN DER BREMPT, François DURANT, Guy EVRARD

1986

Interaction of Na+ Ion with the Solvated Gramicidin A Transmembrane Channel, in Croat. Chem. Acta, volume 59, pp. 369-381
Kwang KIM, Daniel VERCAUTEREN, Martin WELTI, Sandro FORNILI, Enrico CLEMENTI

1986

Three-Dimensional and Electronic Analysis of Na+-Dependent Antidopaminergic Agents: Tropapride and Zetidoline, in J. Mol. Graphics, volume 4, pp. 234-234
Sonia COLLIN, Daniel VERCAUTEREN, Guy EVRARD, François DURANT, Han VAN DE WATERBEEMD, Pierre-Alain CARRUPT, Bernard TESTA

1986

Structure of monoamine oxidase inhibitors: 1-[(4-naphthol[1,2-b]thienyl)methyl]-1H,3H⁺-imidazolium methanesulfonate, in Acta crystallographica. C, issue 42, pp. 204-205
Christine VAN DER BREMPT, Anita SORÉE, Guy EVRARD, François DURANT

1986

Improving the Flexible Molecular Fitting Technique Using Distance Matrices, in J. Comput. Chem., volume 7, pp. 739-744
Joseph LEJEUNE, Andre MICHEL, Daniel VERCAUTEREN

1986

Structures moléculaires de neuroleptiques dérivés du 3-benzamido-N-benzyl nortropane. VI: Chlorhydrate des isomères endo et exo du diméthoxy-2-3 N-[(phénylméthyl)-8 aza-8 bicyclo[3.2.1]octyl-3] benzamide, in Bulletin de la Société chimique de France, issue 4, pp. 497-503
François DURANT, Veronique DE BEYS, Sonia COLLIN, Guy EVRARD

1986

Equilibrium geometry and longitudinal electric polarizability of allene, diallene, and triallene : an ab initio study, in Int. J. Quantum Chem., volume S19, pp. 313-321
Joseph DELHALLE, BODART, DORY, Jean-Marie ANDRÉ, ZYSS

1986

Equilibrium geometry and proton affinity of vinyl ethers and sulphides by ab initio calculations, in Bull. Soc. Chim. Belges, volume 95, pp. 93-96
ÖSAPAY, Joseph DELHALLE, Laszlo HEVESI

1986

Polymorphism and intersolubility of some palmitic, stearic and oleic triclycerides: PPP, PSP and POP, in Journal of the American oil chemists's society, volume 63, issue 8, pp. 1047-1055
Veronique GIBON, François DURANT, Cl. DEROANNE

1986

Convergence of direct-space exchange lattice sums in polymer band structure calculations, in J. Chem. Phys., volume 85, pp. 5286-5298
Joseph DELHALLE, CALAIS

1986

Crystal and molecular structure analysis of benzamide neuroleptics and analogs. IX: 2,3-dimethoxy-N-[8-(cyclohexyl methyl)-8-azabicyclo[3.2.1.]oct-3-yl]-benzamide, in Bulletin de la Société chimique de Belgique, volume 95, issue 3, pp. 213-214
Sonia COLLIN, Bernadette NORBERG, Guy EVRARD, François DURANT

1986

Theoretical simulations of the valence XPS spectra of three conformations of polyoxymethylene, in Chem. Phys. Letters, volume 129, pp. 275-278
Pierre BOULANGER, Roberto LAZZARONI, Jacques VERBIST, Joseph DELHALLE

1986

Toward numerical solution of the Hartree-Fock equations for quasi-ID systems. Prototypical calculations on the (H)x chain, in Phys. Rev. B, volume 34, pp. 5862-5873
DEFRANCESCHI, Joseph DELHALLE

1986

Computer assisted investigation of structure activity relationship in α₂ adrenoceptor ligands, in Journal of molecular graphics, issue 4, pp. 234-1986
P. BOVY, A. DE PRIJCK, François DURANT

1986

Crystal and molecular structure analysis of benzamide neuroleptics and analogs. VIII: endo- and exo-2,3-dimethoxy-N-[8-(phenylmethyl)-8-azabicyclo[3.2.1]oct-2-y1]-benzamide hydrochloride: C₂₃H₂₈N₂O₃.HCl, in Journal of crystallographic and spectroscopic research, volume 16, issue 2, pp. 255-269
Sonia COLLIN, Guy EVRARD, François DURANT

1986

Calculations of first- and second-order nonlinear molecular hyperpolarizabilities by perturbation methods. 1: An efficient method for evaluating time-independent hyperpolarizabilities, in Journal of computational chemistry, volume 7, issue 6, pp. 756-760
Joseph FRIPIAT, Christian BARBIER, V. BODART, Jean-Marie ANDRÉ

1985

Non-empirical quantum chemical study of the siting and pairing of aluminium in the MFI framework, in Zeolites, volume 5, pp. 165-172
Eric DEROUANE, Joseph FRIPIAT

1985

A nonempirical molecular orbital study of the siting and pairing of aluminium in ferrierite, in Journal of physical chemistry A, issue 89, pp. 1932-1937
Joseph FRIPIAT, P. GALET, Joseph DELHALLE, Jean-Marie ANDRÉ, Janos B.NAGY, Eric DEROUANE

1985

Molecular structure analysis of minaprine analogs: 3-morpholinoethylthio-4-methyl-6-phenyl-pyridazine, C₁₇H₂₁N₃OS, in Bulletin de la Société chimique de Belgique, volume 94, issue 4, pp. 261-265
Christine VAN DER BREMPT, Guy EVRARD, François DURANT

1985

Etude du polymorphisme et de l'intersolubilité de triglycérides palmito-oléiques par diffraction RX de poudres et analyse calorimétrique différentielle, in Bulletin de la Société chimique de Belgique, volume 94, issue 11-12, pp. 1009-1020
Veronique GIBON, François DURANT

1985

Interaction of K+ Ion with the Solvated Gramicidin A Transmembrane Channel, in Biophys. J., volume 47, pp. 327-335
Kwang KIM, Daniel VERCAUTEREN, Martin WELTI, Steven CHIN, Enrico CLEMENTI

1985

Molecular structure of benzamide neuroleptics. III: N-(8-benzyl-1αH,5αH-nortropan-3α-yl)-2,6-dimethoxybenzamide, C₂₃H₂₈N₂O₃, in Acta crystallographica. C, issue 41, pp. 1361-1362
François DURANT, Patricia RENARD, Guy EVRARD, Andre MICHEL

1985

Condensed five-membered heterocycles with potentialities as conducting polymers : ab initio electronic structure and theoretical valence XPS spectrum, in J. Chem. Soc. Perking Trans. , volume II, pp. 97-102
Roberto LAZZARONI, Jean-Pol BOUTIQUE, Joseph RIGA, Jacques VERBIST, Joseph FRIPIAT, Joseph DELHALLE

1985

Structure analysis of minaprine analogs: 3-morpholinium ethylamino-5-methyl-6-phenylpyridazinium oxalate, oxalic acid (1/1), in Acta crystallographica. C, issue 41, pp. 1532-1535
Christine VAN DER BREMPT, François DURANT, Bernadette NORBERG, Guy EVRARD

1985

Stereochemical outcome of the reaction of some α-selenoalkyllithiums with 4-t-butyl cyclohexanone, in Bulletin de la Société chimique de Belgique, volume 94, issue 11-12, pp. 1083-1100
Daniel LABAR, Alain KRIEF, Bernadette NORBERG, Guy EVRARD, François DURANT

1985

Résolution numérique, dans l'espace des impulsions, des équations donnant les orbitales cristallines relatives à une chaine infinie d'atomes d'hydrogène, in C.R. Acad. Sci, volume 301, pp. 1405-1408
DEFRANCESCHI, Joseph DELHALLE

1985

Synthesis of selenones: a comparative study, in Journal of the Chemical society. Chemical communications, pp. 569-570
Alain KRIEF, Willy DUMONT, Jean-Noel DENIS, Guy EVRARD, Bernadette NORBERG

1985

An alternative computational strategy for direct-space Hartree-Fock calculations on extended model chains, in Int. J. Quantum Chem., volume 27, pp. 219-229
Joseph DELHALLE, HARRIS

1985

Applications of the Fake molecular orbital method to diatomic molecules XY (X, Y : H, F, Cl, Br, I), in Theoret. Chim. Acta, volume 67, pp. 175-185
TRAUTWEIN, LAUER, Joseph DELHALLE, HARRIS

1985

Fourier representation method for electronic structure of chainlike systems : Restricted Hartree-Fock equations and applications to the (H)x chain in a basis of gaussian functions, in Phys. Rev. B., volume 31, pp. 6755-6765
Joseph DELHALLE, HARRIS

1985

Numerical problems in polymer band structure calculations in "Electronic structure of new materials" part II, in Reports Swedish Acad. Sci. Finland, volume 40, pp. 17-23
Joseph DELHALLE

1985

Molecular structure analysis of monoamine oxidase inhibitors. VII: Cis and trans isomers of 3-[4-(5-methoxymethyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl)-phenoxymethyl]benzonitrile, C₂₀H₂₀N₂O₄, in Acta crystallographica. C, issue 41, pp. 243-246
François DURANT, Francoise BUFKENS, Françoise LEFÈVRE, Guy EVRARD, Andre MICHEL

1985

Theoretical study of the electronic structure of ketene, keteniminium ion and related cumulenes. Evaluation of a 1,2 dipolar model, in Bull. Soc. Chim. Belges, volume 94, pp. 831-847
SONVEAUX, Jean-Marie ANDRÉ, Joseph DELHALLE, Joseph FRIPIAT

1984

Potentialities of the Gelius intensity model in quality control of valence XPS measurements, in J. Electron Spectrosc., volume 33, pp. 263-268
Joseph RIGA, Jean-Pol BOUTIQUE, Jacques VERBIST, Joseph DELHALLE, Joseph FRIPIAT

1984

Convergence of LCAO density matrices in Hartree-Fock calculations on extended model chains, in Int. J. Quantum Chem., volume 26, pp. 717-723
Joseph DELHALLE

1984

Electronic structure of b-propiolactone (2-oxetanone) and of some of 3- and 4-substituted-2-oxetanones, in J. Mol. Struct., volume 109, pp. 293-303
NOELS, HERMAN, TEYSSIE, Jean-Marie ANDRÉ, Joseph DELHALLE, Joseph FRIPIAT

1984

Evaluation of computational aspects of a modified CS-CLAO-SCF-CO strategy for electronic structure calculations of extended model chains, in Int. J. Quantum Chem., volume S18, pp. 141-152
Joseph DELHALLE, Joseph FRIPIAT, HARRIS

1984

Electronic structure of hydrogen-bonded imidazole chains : influence of the proton position, in J. Phys. Chem., volume 88, pp. 5882-5887
Jean-Luc BREDAS, POSKIN, Joseph DELHALLE, Jean-Marie ANDRÉ, CHOJNACKI

1984

Des-, syn- and anti-oxyimino-Δ³-cephalosporins, in Biochemical journal, volume 218, pp. 933-937
Guy LAURENT, François DURANT, Jean-Marie FRÈRE, Daniel KLEIN, Jean-Marie GHUYSEN

1984

Water Structure in the Gramicidin A Transmembrane Channel, in J. Biomolecular Structure and Dynamics, volume 1, pp. 1281-1297
Sandro FORNILI, Daniel VERCAUTEREN, Enrico CLEMENTI

1984

Structure of 2,5-dimethyl-1,3,4,6-tetraazacycl[3.3.3]azine,*C₁₀H₉N₅, in Acta crystallographica. C, volume 40, pp. 2108-2109
Guy LAURENT, Jean-Pol BOUTIQUE, Guy EVRARD, Jacques VERBIST, François DURANT, Geoffrey ASHWELL

1984

Graphique moléculaire sur ordinateur: nouvelles perspectives en chimie structurale, in Chimie nouvelle, volume 2, issue 8, pp. 153-156
Andre MICHEL

1984

Electronic structure of 3,7-diphenyl- and 3,7-Bis(dimethylamino)-1,5-dithia-2,4,6,8-tetrazocines: ab initio calculations and photoelectron spectra, in Journal of the American chemical society, issue 106, pp. 312-318
Jean-Pol BOUTIQUE, Joseph RIGA, Jacques VERBIST, Joseph DELHALLE, Joseph FRIPIAT, R.C. HADDON, M.L. KAPLAN

1984

Theoretical investigation of electronic and molecular structures of bithiopyranylidene and related conducting complexes, in Journal of the Chemical society. Perkin transactions. 2, pp. 239-243
J.P. BOUTIQUE, Jacques VERBIST, Joseph FRIPIAT, Joseph DELHALLE

1984

Electron Density and Related Properties in Stereoregular Polymers and Biopolymers, in J. Comput. Chem., volume 5, pp. 349-352
Jean-Marie ANDRÉ, Daniel VERCAUTEREN, Joseph FRIPIAT

1984

3,5,11,13-Tetraazacycl[3.3.3]azine: theoretical (ab initio) and experimental (X-ray and ultraviolet photoelectron spectroscopy) studies of the electronic structure, in Journal of the American chemical society, issue 106, pp. 4374-4378
J.P. BOUTIQUE, Jacques VERBIST, Joseph FRIPIAT, Joseph DELHALLE, G. PFISTER-GUILLOUZO, G. ASHWELL

1984

Molecular structure analyses of neuroleptics derived from 3-benzamido-N-benzyl nortropane. I: N-(8-benzyl-1αH, 5αH-nortropan-3 Β-yl) 2-ethoxy, 3-methoxy benzamide hydrochloride: C₂₄H₃₀N₂O₃.HCl, in Bulletin de la Société chimique de Belgique, volume 93, issue 5, pp. 417-418
Guy EVRARD, Patricia RENARD, Veronique DE BEYS, François DURANT

1984

Molecular structure of benzamide neuroleptics. V: Amino-2, methoxy-4 N-[(α-methylphenylmethyl)-8 aza-8 bicyclo[3.2.1] octyl-3]pyrimidine carboxamide-5 (exo), in Bulletin de la Société chimique de Belgique, volume 93, issue 10, pp. 925-926
François DURANT, P. RENARD, Guy EVRARD

1984

Molecular structure of benzamide neuroleptics. IV: Amino-4, bromo-5, methoxy-2 N-[(chloro-2 phenylmethyl)-8 aza-8 bicyclo [3.2.1] octyl-3] benzamide (exo), in Bulletin de la Société chimique de Belgique, volume 93, issue 10, pp. 923-924
François DURANT, P. RENARD, Veronique DE BEYS, Guy EVRARD

1984

Structure moléculaire de neuroleptiques dérivés du 3-benzamido-N-benzyl-nortropane. II: Maléate de N-(8-benzyl-1αH, 5αH-nortropan-3 Δ-yl) 2,3,5-triméthoxy benzamide: C₂₄H₃₀N₂O₄.C₄_{H₄O₄, in Bulletin de la Société chimique de Belgique, volume 93, issue 5, pp. 419-420}
François DURANT, Patricia RENARD, Guy EVRARD

1984

Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: an ab initio study of the geometry and electronic-structure modifications upon doping, in Physical review B, volume 29, issue 12, pp. 6761-6773
Jean-Luc BREDAS, Berengere THEMANS, Joseph FRIPIAT, Jean-Marie ANDRÉ, R. CHANCE

1984

Crystal structure of 3-nitro,1,2,4-triazole, in Bulletin de la Société chimique de Belgique, volume 93, issue 3, pp. 233-234
Guy EVRARD, François DURANT, Andre MICHEL, Joseph FRIPIAT, J.L. CLOSSET, A. COPIN

1984

Gas phase UPS of naphtho[1,8-cd: 4,5-c'] bis [1,2,6] thiadiazine, in Journal of electron spectroscopy and related phenomena, issue 34, pp. 199-202
Jean-Pol BOUTIQUE, Geneviève PFISTER-GUILLOUZO, Joseph RIGA, Jacques VERBIST, Joseph FRIPIAT, Joseph DELHALLE, R.C. HADDON, M.L. KAPLAN

1984

Monte Carlo Simulation of Water Interaction with Gramicidin A Transmembrane Channel: Hydrogen Bond Analysis, in J. Physique C, volume 45, pp. 219-223
Sandro FORNILI, Michele MIGLIORE, Daniel VERCAUTEREN, Enrico CLEMENTI

1984

Water Structure in the Gramicidin A Transmembrane Channel, in Biochem. Biophys. Acta, volume 771, pp. 151-164
Sandro FORNILI, Daniel VERCAUTEREN, Enrico CLEMENTI

1984

Ab initio Calculations of the Electronic Structure of Helical Polymers, in J. Comput. Chem., volume 5, pp. 535-547
Jean-Marie ANDRÉ, Daniel VERCAUTEREN, Vincent BODART, Joseph FRIPIAT

1984

Water Structure in the Gramicidin A Transmembrane Channel, in J. Mol. Catal., volume 23, pp. 341-356
Sandro FORNILI, Daniel VERCAUTEREN, Enrico CLEMENTI

1984

Analysis of the convergence of lattice sums arising in the configuration space Hartree-Fock Roothaan method for model chains, in J. Mol. Struct. (Theochem.), volume 107, pp. 181-189
Joseph DELHALLE

1984

Electronic Properties of Polypyrrole: an ab initio Hartree-Fock Study, in J. Chem. Phys., volume 80, pp. 5643-5648
Jean-Marie ANDRÉ, Daniel VERCAUTEREN, G STREET, Jean-Luc BREDAS

1984

Structure moléculaire d'inhibiteurs de monoamines oxydases. XII: (méthyl-1 méthoxyméthyl)-5 [(cyano-3 phényl méthoxy)-4 phényl]-3 oxazolidinone-2 (5R*, 1R*), in Bulletin de la Société chimique de France, issue 5-6, pp. 183-186
François DURANT, Bernadette NORBERG, Francoise BUFKENS, Guy EVRARD

1984

Symmetry-adapted linear combination of atomic orbital bases and band-structure computation for quasi-one-dimensional solids, in Phys. Rev. B, volume 29, pp. 4733-4747
BOZOVIC, Joseph DELHALLE

1984

Comparative ab initio analysis of valence XPS data for acene and paraphenyl oligomers. Application of the molecular orbital intensity model, in J. Electron Spectrosc., volume 33, pp. 243-262
Jean-Pol BOUTIQUE, Joseph RIGA, Jacques VERBIST, Joseph DELHALLE, Joseph FRIPIAT

1983

Electron correlation in linear hydrogen chains, in Int. J. Quantum Chem., volume 23, pp. 1179-1189
Joseph FRIPIAT, Joseph DELHALLE, Jean-Marie ANDRÉ

1983

Photoionization Spectra of B-DNA and Z-DNA, in Internat. J. Quantum Chem., Quantum Biol. Symp., volume 10, pp. 11-30
Daniel VERCAUTEREN, Enrico CLEMENTI

1983

Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide, in Molecular physics, volume 49, issue 6, pp. 1451-1460
Jean-Luc BREDAS, M. DUFEY, Joseph FRIPIAT, Jean-Marie ANDRÉ

1983

Non-empirical quantum mechanical calculations on pentasil-type zeolites, in Zeolites, volume 3, pp. 306-310
Joseph FRIPIAT, Françoise ANDRÉ, Jean-Marie ANDRÉ

1983

The geometry of tetrathiotetracene as a donor in charge transfer complexes: an ab initio theoretical investigation, in Molecular crystals and liquid crystals, volume 101, pp. 175-183
Jean-Pol BOUTIQUE, Joseph RIGA, Jacques VERBIST, Joseph FRIPIAT, Joseph DELHALLE

1982

Structure moléculaire d'inhibiteurs de monoamine oxydases. VIII: {[(méthoxyméthyl-5 oxo-2tétrahydrofuranyl-3)-4 phénoxy] méthyl]}-3benzonitrile (Z et E), in Bulletin de la Société chimique de France, volume 2, issue 11-12, pp. 380-383
François DURANT, Francoise BUFKENS, Guy EVRARD, Christian LAMOTTE, Andre MICHEL

1982

Preliminary results on the X-ray structure analysis of oxyimino cephalosporins, in European journal of medicinal chemistry, volume 17, issue 3, pp. 281-284
Guy LAURENT, Guy EVRARD, François DURANT

1982

1-(1'hydroxy-1'methyl-2'benzoyloxy)-ethyl 1-hydroxy-2,2,6-trimethylcyclohexane C₁₉H₂₈O₄, in Crystal structure communications, issue 11, pp. 659-664
Bernadette NORBERG, François DURANT, Andre MICHEL, Guy EVRARD

1982

Etude structurale des analogues de la minaprine. 2: Structure cristalline du dichlorhydrate de l'analogue 4-phénylé, in Bulletin de la Société chimique de Belgique, volume 91, issue 2, pp. 123-129
Andre MICHEL, R. GUSTIN, Guy EVRARD, François DURANT

1982

Etude structurale des analogues de la minaprine. 1: Structure moléculaire du dichlorhydrate de la desméthylminaprine, in Bulletin de la Société chimique de Belgique, volume 91, issue 1, pp. 49-55
Andre MICHEL, R. GUSTIN, Guy EVRARD, François DURANT

1982

Molecular structure analysis of monoamine oxidase inhibitors. X: 3-[4-[3-cyanophenylethynil]phenyl]-5-methoxymethyl-2-oxazolidinone: C₂₀H₁₆N₂O₃, in Bulletin de la Société chimique de Belgique, volume 91, issue 11, pp. 925-929
François DURANT, F. LEFÈVRE, Francoise BUFKENS, Guy EVRARD, Andre MICHEL

1982

Molecular structure analysis of monoamine oxidase inhibitors. V: Crystal structure of 3-[4-[(3-cyanophenyl)-methoxy]phenyl -5-(methoxymethyl)-2-oxazolidinone: C₁₉H₁₈N₂O₄, in Bulletin de la Société chimique de Belgique, volume 91, issue 11, pp. 949-950
François DURANT, F. LEFÈVRE, Guy EVRARD, Christian LAMOTTE

1982

Molecular structure analysis of monoamine oxidase inhibitors. III: Crystal structure of 3-[4 -[(3-chlorophenyl)-methoxy]phenyl]-5-(methoxymethyl)-2-oxazolidinone: C₁₈H₁₈NO₄Cl, in Bulletin de la Société chimique de Belgique, volume 91, issue 10, pp. 831-832
François DURANT, F. LEFÈVRE, Guy EVRARD, Andre MICHEL

1982

Molecular structure analysis of monoamine oxidase inhibitors. IV: Crystal structure of 3-[4-[(3-nitrophenyl)-methoxy]phenyl]-6-methoxymethyl-2-oxazinone: C₁₉H₂₀N₂O₆, in Bulletin de la Société chimique de Belgique, volume 91, issue 10, pp. 825-830
François DURANT, Francoise BUFKENS, Guy EVRARD, Christian LAMOTTE

1982

Molecular structure analysis of monoamine oxidase inhibitors. VI: 5-(methoxymethyl)-5-methyl-3-[4-[(3-nitrophenyl)methoxy]phenyl]-2-oxazolidinone: C₁₉H₂₀N₂O₆, in Crystal structure communications, issue 11, pp. 1825-1831
François DURANT, F. LEFÈVRE, Francoise BUFKENS, Guy EVRARD, Andre MICHEL

1982

Structure cristalline du 2-N-hydroxy-acetyl amino fluorène, in Bulletin de la Société chimique de Belgique, volume 91, issue 4, pp. 341-342
Andre MICHEL, Guy EVRARD, François DURANT

1982

Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set, in J. Molec. Struc. (Theochem), volume 87, pp. 237-245
Jean-Luc BREDAS, Jean-Marie ANDRÉ, Joseph DELHALLE

1982

Molecular structure analysis of monoamine oxidase inhibitors. XI: (E)-3-[4-[3-nitrophenylethenyl]phenyl]-5-methoxymethyl-2-oxazolidinone: C₁₉H₁₈N₂O₅, in Crystal structure communications, issue 11, pp. 1925-1932
François DURANT, F. LEFÈVRE, Francoise BUFKENS, Bernadette NORBERG, Guy EVRARD

1982

Theoretical and Computational Chemistry of Complex Systems: Solvation of DNA and Proteins, in Internat. J. Quantum Chem., Quantum Chem. Symp., volume 16, pp. 409-433
Enrico CLEMENTI, Gina CORONGIU, Massimo GRATAROLA, Peter HABITZ, Caterina LUPO, Peter OTTO, Daniel VERCAUTEREN

1982

Electronic structure of naphtho[1,8-cd:4,5-c'd']bis[1,2,6]thia and -selenadiazines: ab initio calculations and photoelectron spectra, in Journal of the American chemical society, issue 104, pp. 2691-2697
Jean-Pol BOUTIQUE, Joseph RIGA, Jacques VERBIST, Joseph DELHALLE, Joseph FRIPIAT, Jean-Marie ANDRÉ, R.C. HADDON, M.L. KAPLAN

1982

Etude conformationnelle des complexes de l'α-chymotrypsine, in European journal of medicinal chemistry / Chimica therapeutica, volume 17, issue 6, pp. 521-525
Andre MICHEL, François DURANT, Shoshana WODAK

1982

Structure of N-[1-(2-hydroxy-2-phenylethyl)-4-piperidyl]-N-phenylpropanamide hydrochloride (R4333*), an analgesic of the fentanyl family, in Acta crystallographica. B, issue 38, pp. 2961-2963
Andre MICHEL, Brigitte LEBRUN, Guy EVRARD, François DURANT

1981

Structure of 2-(2-amino-4-thiazolyl) 2(Z)-(methoxy)-imino acetic acid C₆H₇N₃O₃S.3H₂O, in Crystal structure communications, issue 10, pp. 1015-1023
Guy LAURENT, François DURANT

1981

Structure of 2-(2-amino-4-thiazolyl) 2(E)-(methoxy)-imino acetic acid C₆H₇N₃O₃S, in Crystal structure communications, issue 10, pp. 1007-1014
Guy LAURENT, François DURANT

1981

Structure of (1-hydroxy-2,2,6-trimethylcyclohexyl) acetic acid, C₁₁H₂₀O₃, in Crystal structure communications, issue 10, pp. 1549-1554
Guy LAURENT, François DURANT, Guy EVRARD

1981

Equilibrium distribution of conformations for Met⁵-enkephalin predicted by energy calculation and related to experiment, in International journal of biological macromolecules, volume 3, pp. 37-45
Christine HUMBLET, Jean-Louis DE COEN

1981

Structure of 2-(2-amino-4-thiazolyl) 2(Z)-(methoxy)-imino ethyl acetate, the side chain of cefotaxime, a highly active cephalosporin. C₈H₁₁N₃O₃S, in Crystal structure communications, issue 10, pp. 281-287
Guy LAURENT, C. PARMENTIER, François DURANT, Guy EVRARD

1981

Restricted Hartree-Fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium, in Chem. Phys. Letters, volume 78, pp. 93-97
Joseph DELHALLE, Jean-Luc BREDAS, Jean-Marie ANDRÉ

1981

Some aspects of bonding and binding in polymers chains, in Int. J. Quantum Chem., volume 19, pp. 1105-1111
Jean-Marie ANDRÉ, Jean-Luc BREDAS, Joseph DELHALLE

1981

Etude conformationnelle d'analgésiques narcotiques; structure cristalline de R 1000: chlorhydrate de phényl-4(phényl-3 propényl-2)-1 pipéridine-4 carboxylate d'éthyle, in Bulletin de la Société chimique de Belgique, volume 90, issue 8, pp. 817-824
Christian LAMOTTE, Bernadette ELOY, Guy EVRARD, François DURANT

1981

On the behaviour of exchange in restricted Hartree-Fock-Roothaan calculations for periodic polymers, in Chemical physics letters, volume 77, issue 1, pp. 143-150
Lucjan PIELA, Jean-Marie ANDRÉ, Joseph FRIPIAT, Joseph DELHALLE

1981

Symmetry Dilemmas in Oxocarbons, in Internat. J. Quantum Chem., Quantum Chem. Symp., volume 15, pp. 219-224
Daniel VERCAUTEREN, Joseph FRIPIAT, Jean-Marie ANDRÉ

1981

Ethyl 2-amino-α-(E-methoxyimino)-4-thiazoleacetate, in Acta crystallographica. B, issue 37, pp. 972-974
Guy LAURENT, François DURANT, Guy EVRARD

1981

A posteriori symmetry analysis of polymer electronic band structures, in Int. J. Quantum Chem., volume 20, pp. 1143-1163
BOZOVIC, Joseph DELHALLE, DAMNJANOVIC

1981

Potential use of the unit cell arbitrary concept to evaluate long-range interactions in quantum mechanical studies of model polymers, in Int. J. Quantum Chem, volume S15, pp. 217-217
Joseph DELHALLE, Jean-Marie ANDRÉ, PIELA, STOLARCZYK

1981

Band structure calculations and their relations to photoelectron spectroscopy, in ACS Symp. Series, volume 162, pp. 151-168
Jean-Marie ANDRÉ, Joseph DELHALLE, Jean-Jacques PIREAUX

1980

Some aspects of the correlation problem using FSGO orbitals, in Bull. Soc. Chim. Belges, volume 89, pp. 691-699
Jean-Marie ANDRÉ, Joseph DELHALLE, LAMOTTE

1980

Multipole expansion in tight binding Hartree-Fock calculations forinfinite model polymers, in Phys. Rev. B., volume 22, pp. 6254-6267
Joseph DELHALLE, PIELA, Jean-Luc BREDAS, Jean-Marie ANDRÉ

1980

AMO in linear chains of hydrogen atoms revisited, in Int. J. Quantum Chem., volume S14, pp. 419-429
Jean-Marie ANDRÉ, Jean-Luc BREDAS, Joseph DELHALLE, KALENOV, PIELA, CALAIS

1980

Long-range interactions in periodic helices. A method for accurate calculations at the Hartree-Fock level, in Int. J. Quantum Chem., volume S14, pp. 405-418
PIELA, Jean-Marie ANDRÉ, Jean-Luc BREDAS, Joseph DELHALLE

1980

Structure of halopemide, an antipsychotic benzamide derivative, in Acta crystallographica. B, issue 36, pp. 965-967
Nicole VAN OPDENBOSCH, M. WEYLAND, Guy EVRARD, François DURANT

1980

On the use of the Laplace transform to evaluate one-dimensional lattice summations in quantum calculations of model polymers, in Int. J. Quantum Chem., volume S14, pp. 431-442
Joseph DELHALLE, Joseph FRIPIAT, PIELA

1980

Structure cristalline de la L-(1-tosylamino-2-phényl)-éthyl chlorométhyl cétone (TPCK), un inhibiteur spécifique de l'α-chymotripsine, in Bulletin de la Société chimique de Belgique, volume 89, issue 1, pp. 25-32
Andre MICHEL, François DURANT, G. KING

1980

The FAKE method of molecular orbital calculations, in Int. J. Quantum Chem., volume S14, pp. 355-361
HARRIS, TRAUTWEIN, Joseph DELHALLE

1980

Symmetry and dynamics of polymers, in Fizika Suppl., volume 12, pp. 278-282
BOZOVIC, Joseph DELHALLE, BOZOVIC, RAKOVIC

1980

A multifaceted approach to the study of the side-chain conformation in Β-lactamase-resistant penicillins, in Journal of medicinal chemistry, issue 23, pp. 1283-1292
Patrick BLANPAIN, Janos B.NAGY, Guy LAURENT, François DURANT

1980

An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene, in Chem. Phys. , volume 45, pp. 109-118
Jean-Luc BREDAS, Jean-Marie ANDRÉ, Joseph DELHALLE

1980

2-selena-1-dioxothia-3-formyl-5,8-dimethyl-1,2-dihydronaphthalene C₁₁H₁₀O₃SSe, in Crystal structure communications, issue 9, pp. 219-222
Andre MICHEL, François DURANT

1980

Band structure calculations and their relations to photoelectron spectroscopy, in ACS Polym. Preprints, pp. 127-129
Jean-Marie ANDRÉ, Joseph DELHALLE

1980

Multipole and overlap integrals over reduced bessel functions in molecular quantum mechanics, in Phys. Rev. A., volume 21, pp. 1815-1828
ANTOLOVIC, Joseph DELHALLE

1980

FAKE molecular orbital calculations, in Chem. Phys. Letters, volume 72, pp. 315-318
HARRIS, TRAUTWEIN, Joseph DELHALLE

1979

Fourier representation of the Coulombic contributions to polymer chains, in Journal of computational physics, volume 33, issue 3, pp. 425-431
Joseph FRIPIAT, Joseph DELHALLE

1979

The crystal and molecular structures of [Et₄N][(C₅H₅)-Co-C₂B₈H₁₀-Co-C₂B₈H_{10Crystal structure communications, issue 8, pp. 839-845}
Michael CRESWICK, Ivan BERNAL, Guy EVRARD

1979

Isopropyl-3 isopropylimino-2 méthoxy-5 Δ-4-oxazoline, in Acta crystallographica. B, issue 35, pp. 1298-1299
O. DIDEBERG, L. DUPONT, J. DRAPIER, Guy EVRARD

1979

A non-empirical model potential technique for calculations of band structures of polymers, in Int. J. Quantum Chem., volume S13, pp. 283-291
Jean-Marie ANDRÉ, BURKE, Joseph DELHALLE, NICOLAS, DURAND

1979

Conformational origin of peak structure arising in the XPS spectrum of an isotactic polypropylene, in Theoret. Chim. Acta., volume 50, pp. 343-349
Joseph DELHALLE, MONTIGNY, DEMANET, Jean-Marie ANDRÉ

1979

X-ray photoelectron spectroscopy of an ethylene-tetrafluoroethylene copolymer, in J. Polym. Sci. Polym. Chem. Ed., volume 17, pp. 1175-1186
Jean-Jacques PIREAUX, Joseph RIGA, Roland CAUDANO, Jacques VERBIST, GOBILLON, Joseph DELHALLE, DELHALLE, Jean-Marie ANDRÉ

1979

B.I.P. an interactive graphic system for indexing energy bands of model polymers, in Computers and Chemistry, volume 3, pp. 1-3
Joseph DELHALLE, THELEN, Jean-Marie ANDRÉ

1978

8-[1-(4-methylphenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one ½ methanol: R 6372*, in Acta crystallographica. B, issue 34, pp. 3830-3832
Christine HUMBLET, C. BURNOTTE, Guy EVRARD, François DURANT

1978

2-[2-(4-ethoxyphenyl)methyl-5-nitro-1H-benzimidazolyl]-N,N-diethylethanaminium chloride-acetic acid: etonitazene, in Acta crystallographica. B, issue 34, pp. 3828-3830
Christine HUMBLET, Guy EVRARD, François DURANT

1978

5-Chloro-1-[3-(dimethylamino)propyl]-1,3-dihydro-3-phenyl-2H-benzimidazol-2-one monohydrochloride monohydrate (clodazone), in Acta crystallographica. B, issue 34, pp. 2656-2658
P. LAMBERT, Guy EVRARD, François DURANT, G. GERMAIN, J.P. DECLERCQ

1978

2,3,5,6-Tetrahydro-5-phenyl-1H-imidazo[1,2-a]imidazole (imafen), in Acta crystallographica. B, issue 34, pp. 2654-2655
P. LAMBERT, Guy EVRARD, François DURANT

1978

The electronic structure and related photochemical properties pf Co(CN)^-3₆ as calculated by the MS-X α method, in Nouveau journal de chimie, volume 2, issue 5, pp. 469-473
Annick GOURSOT, Edouard PÉNIGAULT, Jacques WEBER, Joseph FRIPIAT

1978

Fourier representation method for electronic structures for linear polymers. II. Linear chain of hydrogen atoms, in Theoret. Chim. Acta., volume 48, pp. 127-141
Joseph DELHALLE, HARRIS

1978

Développement multipolaire de l'opérature d'interaction coulumbienne et dépendance du choix du système d'axes, in Annales Soc. Scient. Bruxelles, volume 92, pp. 42-52
PIELA, Joseph DELHALLE

1978

Evaluation of some trigonometric series occuring in infinite chain polymercalculations, in Int. J. Quantum Chem., volume 13, pp. 239-254
Joseph DELHALLE, DELHALLE, HARRIS

1978

A floating spherical gaussian orbital model for polymers. II. An extended formalism and computational procedure for saturated and conjugated systems, in Gazzet. Chim. Ital., volume 108, pp. 307-313
Jean-Luc BREDAS, Jean-Marie ANDRÉ, Joseph FRIPIAT, Joseph DELHALLE

1978

An efficient procedure to evaluate long-range coulombic interactions within the framework of the LCAO-CO method for infinite polymers, in Int. J. Quantum Chem., volume 13, pp. 605-617
PIELA, Joseph DELHALLE

1978

Long-range coulombic interactions in the theory of polymers : a statement of the problem and a method for calculations by the Fourier transformation technique, in Int. J. Quantum Chem., volume S12, pp. 233-247
Jean-Marie ANDRÉ, Joseph FRIPIAT, DEMANET, Jean-Luc BREDAS, Joseph DELHALLE

1977

1-{1-[3-(2-α,α,α-trifluoromethyl-10-phenothiazinyl)propyl]-4-piperidinyl}-2-benzimidazolinone, in Acta crystallographica. B, issue 33, pp. 3232-3234
Nicole VAN OPDENBOSCH, François DURANT, S. CHAWDHURY, M. KOCH

1977

1-{1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl}-5-chloro-1,3-dihydro-2H-benzimidazol-2-one: clopimozide, in Acta crystallographica. B, issue 33, pp. 596-599
Nicole VAN OPDENBOSCH, Guy EVRARD, François DURANT, M. KOCH

1977

3(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl penicillin methyl ester (dicloxacillin methyl ester), C₂₀H₁₉Cl₂N₃O₅S, in Crystal structure communications, issue 6, pp. 711-716
Patrick BLANPAIN, François DURANT

1977

Etude de la structure moléculaire de l'oxacilline et de l'acide penicilloique correspondant, in Bulletin de la Société chimique de Belgique, volume 86, issue 10, pp. 767-775
Patrick BLANPAIN, Guy LAURENT, François DURANT

1977

N-{1-[4-Fluorophenyl-4-oxobutyl]-4-phenyl-4-piperidinylmethyl}acetamide: aceperone, in Acta crystallographica. B, volume 33, pp. 171-173
Nicole VAN OPDENBOSCH, Guy EVRARD, Claudine DORVAL, François DURANT

1977

Influence de l'exposant de Slater sur la stabilité de structures simples de l'oxyde de magnésium, in Bull. Soc. Chim. Belg., volume 86, pp. 135-138
Jean-Marie ANDRÉ, Daniel VERCAUTEREN, Philippe DE MONTGOLFIER

1977

Theoretical conformational analysis of Met-enkephalin, in FEBS letters, volume 73, issue 1, pp. 38-42
J. DE COEN, Christine HUMBLET, M. KOCH

1977

Note on the calculation of long-range coulombic contributions to the direct space LCAO-CO matrix elements of the model polymers, in Chem. Phys. Letters, volume 54, pp. 186-190
Joseph DELHALLE, Jean-Marie ANDRÉ, DEMANET, Jean-Luc BREDAS

1977

Polymer primary structures studied by ESCA and EHCO methods, in Physica Scripta, volume 16, pp. 329-338
Jean-Jacques PIREAUX, Joseph RIGA, Roland CAUDANO, Jacques VERBIST, Joseph DELHALLE, DELHALLE, Jean-Marie ANDRÉ, GOBILLON

1977

Structure and stability of metallic hydrogen, in Phys. Rev. Lett., volume 39, pp. 1340-1342
HARRIS, Joseph DELHALLE

1977

Electronic structure of linear fluoropolymers : theory and ESCA measurements revisited, in J. Electron Spectrosc., volume 12, pp. 293-303
Joseph DELHALLE, DELHALLE, Jean-Marie ANDRÉ, Jean-Jacques PIREAUX, Joseph RIGA, Roland CAUDANO, Jacques VERBIST

1977

Computation of the electronic density of states distributions of stereoregular polymers., in Int. J. Quantum Chem., volume 11, pp. 349-358
Joseph DELHALLE, DELHALLE

1977

The linear combination of localized orbitals method (LCLO) for polymers. I. Polyethylene, in Theoret. Chim. Acta., volume 43, pp. 215-225
Joseph DELHALLE, Jean-Marie ANDRÉ, DELHALLE, PIVON-MALHERBE, CLARISSE, LEROY, PEETERS

1977

The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods, in J. Magnet. Resonance, volume 26, pp. 317-332
Jean-Marie ANDRÉ, Janos B.NAGY, Eric DEROUANE, Joseph FRIPIAT, Daniel VERCAUTEREN

1977

(2,6-dimethoxyphenyl)penicillin methyl ester (methicillin methyl ester), in Acta crystallographica. B, issue 33, pp. 580-582
Patrick BLANPAIN, M. MELEBECK, François DURANT

1977

1'-(3-cyano-3,3-diphenylpropyl)(1,4'-bipiperidine)-4'-carboxamide dihydrate: piritramide, in Acta crystallographica. B, issue 33, pp. 1615-1617
Christine HUMBLET, Guy EVRARD, François DURANT

1977

Propionic acid 1,2-dimethyl-3-phenyl-3-pyrrolidynyl ester hydrochloride: prodilidine, in Acta crystallographica. B, issue 33, pp. 1618-1619
Christine HUMBLET, François DURANT, Guy EVRARD

1977

1-[1-(3-cyano-3,3-diphenylpropyl)-4-piperidinyl]-1,3-dihydro-3-(1-oxopropyl)-2H-benzimidazol-2-one (bezitramide) chloroform, in Acta crystallographica. B, issue 33, pp. 2949-2951
Christine HUMBLET, M. BAILLIEUX, Guy EVRARD, François DURANT

1977

Quantum Mechanical Approach to the Chemisorption of Molecular Hydrogen on Defect Magnesium Oxide Surfaces, in Theoret. Chim. Acta, volume 43, pp. 239-251
Jean-Marie ANDRÉ, Eric DEROUANE, Joseph FRIPIAT, Daniel VERCAUTEREN

1976

D-methyl 3,4-dihydroisocarbostyril-3-carboxylate, in Acta crystallographica. B, volume 32, pp. 323-326
Andre MICHEL, A. WALNIER, François DURANT

1976

3(2-chlorophenyl)-5-methyl-4-isoxazolyl-penicillin sulfoxide (cloxacillin sulfoxide) dioxane monohydrate, C₁₉H₁₈ClO₆N₃S.C₄H₈O₂.H₂O, in Crystal structure communications, volume 5, pp. 89-94
Patrick BLANPAIN, François DURANT

1976

3(2-chlorophenyl)-5-methyl-4-isoxazolyl-penicillin methyl ester (cloxacillin methyl ester): C₂₀H₂₀C1N₃O₅S, in Crystal structure communications, volume 5, pp. 83-88
Patrick BLANPAIN, François DURANT

1976

N-Acetyl-L-tyrosine-p-nitroanilide, in Acta crystallographica. B, volume 32, issue 5, pp. 1574-1576
Andre MICHEL, François DURANT

1976

Crystal structure of 5-exo-CH₃-C₅H₅Mn(CO)(NO)P(C₆H₅)₃, in Inorganic chemistry, volume 15, pp. 52-57
Guy EVRARD, Robert THOMAS, Betty DAVIS, Ivan BERNAL

1976

1-[4-(3-chlorophenyl)-1-(4-fluorophenyl-4-oxobutyl)-4-piperidinylcarbonyl]-pyrrolidine (Haloperidide), in Acta crystallographica. B, volume 32, issue 8, pp. 2507-2509
Andre MICHEL, Guy EVRARD, M. SCHILTZ, François DURANT, M. KOCH

1976

A floating spherical gaussian orbital model for polymers. I. General formalism and computational procedures, in Int. J. Quantum Chem., volume S10, pp. 99-105
Jean-Marie ANDRÉ, Joseph DELHALLE, DEMANET, LAMBERT-GERARD

1976

8-[(4-methylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4,5]decan-4-one, in Acta crystallographica., volume 32, issue 10, pp. 2878-2880
Christine HUMBLET, François DURANT, Guy EVRARD, M. KOCH

1975

Theoretical evaluation of hydroxyl stretching frequences for hydrogen chemisorbed on MgO, in Chemical physics letters, volume 35, issue 4, pp. 525-528
Eric DEROUANE, Joseph FRIPIAT, Jean-Marie ANDRÉ

1975

Structure électronique de l'oxépine, de l'azépine, de l'oxyde et de l'aziridine de benzène, in Bulletin de la Société chimique de Belgique, volume 84, issue 8-9, pp. 897-902
G. COLOT, Alain KRIEF, Jean-Marie ANDRÉ

1975

Calcul de la densité des états électroniques des polymères stéréoréguliers. I. Procédés par échantillonnage, in Bull. Soc. Chim. Belges, volume 84, pp. 135-144
Joseph DELHALLE

1975

Recherche dans la série des 1,2,4-triazoles: micropréparation et étude physico-chimique du 3-nitro-1,2,4-triazole, in Bulletin de la Société chimique de Belgique, volume 84, issue 11, pp. 1023-1031
J.-L. CLOSSET, A. COPIN, Ph. DRÈZE, F. ALDERWEIRELDT, François DURANT, Guy EVRARD, Andre MICHEL

1975

Un schéma de calcul optimisé de la densité des états électroniques des polymères stéréoréguliers, in Annales Soc. Scient. Bruxelles, volume 89, pp. 403-414
Joseph DELHALLE, DELHALLE

1975

Structure cristalline de la phtalylphenylalanine, in Bulletin de la Société chimique de Belgique, volume 84, issue 8-9, pp. 903-909
Andre MICHEL, François DURANT

1975

Influence of cross-section on the density of states distribution of polyethylene, in Chem. Phys. Letters, volume 34, pp. 430-433
Joseph DELHALLE, DELHALLE, Jean-Marie ANDRÉ

1975

Conformational effects on the valence electronic structure of polyethylene, in Bull. Soc. Chim. Belges, volume 84, pp. 1071-1080
DELHALLE, Joseph DELHALLE, DEMANET, Jean-Marie ANDRÉ

1974

Electron Spin Density Distribution in the CO+, CO2-, and O2- Radicals as a Function of Geometry, in Chem. Phys. Lett., volume 36, pp. 322-327
Daniel VERCAUTEREN, Jean-Marie ANDRÉ, Eric DEROUANE

1974

Theoretical evaluation of the possibility of hydrogen release during the thermal activation of hydrated magnesium oxide surfaces, in Chemical physics letters, volume 28, issue 3, pp. 445-448
Eric DEROUANE, Joseph FRIPIAT, Jean-Marie ANDRÉ

1974

Electronic structure of fluoropolymers : theory and ESCA measurements, in J. Electron Spectrosc., volume 5, pp. 531-550
Jean-Jacques PIREAUX, Joseph RIGA, Roland CAUDANO, Jacques VERBIST, Jean-Marie ANDRÉ, Joseph DELHALLE, DELHALLE

1974

2(S)-carboxy 4(S) 5(S)-dihydroxypiperidine hydrochloride, C₆H₁₂ClNO₄, in Crystal structure communications, volume 3, pp. 61-63
Guy EVRARD, François DURANT, M. MARLIER

1974

Influence of chemical substitution on energy band structure of polyfluoroethylenes, in Chem. Phys. , volume 5, pp. 306-314
Joseph DELHALLE

1974

On the need of precision in the calculation of LCAO density matrix of polymers, in Int. J. Quantum Chem., volume 8, pp. 201-208
Joseph DELHALLE

1974

Structure électronique des bandes de valence du polyéthylène et de dérivés fluorés, in Bull. Soc. Chim. Belges, volume 83, pp. 100-107
Joseph DELHALLE, DELHALLE, Jean-Marie ANDRÉ

1974

Electronic Structure of polyethylene : theory and ESCA measurements, in J. Chem. Phys., volume 60, pp. 595-600
Joseph DELHALLE, Jean-Marie ANDRÉ, DELHALLE, Jean-Jacques PIREAUX, Roland CAUDANO, Jacques VERBIST

1974

2(S)3(R)4(S) Β-hydroxy Γ-methyl glutamic acid, C₆H₁₁NO₅, in Crystal structure communications, volume 3, pp. 65-67
Guy EVRARD, François DURANT

1974

Virginiamycin: factor M-dioxane: C₃₂H₄₃N₃O₉, in Crystal structure communications, volume 3, pp. 503-510
François DURANT, Guy EVRARD, J.P. DECLERCQ, G. GERMAIN

1973

Extension of LCAO Density Matrix Method for Solids and Polymers, in Bull. Soc. Chim. Belges, volume 82, pp. 1-7
Jean-Marie ANDRÉ, Joseph DELHALLE, LEROY

1973

Etude théorique de la liaison N-N des notrosométhanes dimères par les méthodes CNDO/2 et INDO, in Annales Soc. Scient. Bruxelles, volume 87, pp. 429-440
DELHALLE, Joseph DELHALLE, LEROY

1973

Comments on a comparison of the photoelectron spectrum and crystal orbital calculations on polyethylene, in Chem. Phys. Letters, volume 23, pp. 206-210
Jean-Marie ANDRÉ, Joseph DELHALLE, DELHALLE, Roland CAUDANO, Jean-Jacques PIREAUX, Jacques VERBIST

1972

On the need for computing derivatives of energy bands in band structure calculations, in Chemical Physics Letters, volume 14, pp. 485-488
Jean-Marie ANDRÉ, Joseph DELHALLE, G. KAPSOMENOS, G. LEROY

1972

Etude préliminaire pour l'obtention des dérivées locales des bandes d'énergie des polymères en méthode LCAO-CO par le "partioning technique", in Annales Soc. Scient. Bruxelles, volume 86, pp. 277-281
Joseph DELHALLE

1972

Wave mechanical studies of linear polymers : correlation between charge distributions and ESCA chemical shifts in polyfluoroethylenes, in Chemical Physics Letters, volume 17, pp. 145-149
Jean-Marie ANDRÉ, Joseph DELHALLE

1972

Structure cristalline des acides O-acetylthiophenecarboxyliques, in Bulletin des sociétés chimiques belges, volume 81, pp. 319-332
Maurice GRIFFE, François DURANT, A. PIERET

1972

N-acetyl-L-tyrosine ethyl ester monohydrate: C₁₃H₁₇NO₄.H₂O, in Crystal structure communications, volume 1, pp. 75-77
A. PIERET, François DURANT, G. GERMAIN, M. KOCH

1972

2(S)-carboxy 4(R) 5(S)-dihydroxypiperidine hydrochloride, C₆H₁₂ClNO₄, in Crystal structure communications, volume 1, pp. 215-217
Guy EVRARD, François DURANT, M. MARLIER

1972

Etude critique de la méthode du champ auto-cohérent LCAO, in Annales Soc. Scient. Bruxelles, volume 86, pp. 130-192
Jean-Marie ANDRÉ, Marie-Claude ANDRE, Joseph DELHALLE, G. LEROY

1971

Computation of LCAO wave functions for ground states of polymers and solids, in Int. J. Quantum Chem., volume 5, pp. 67-84
Jean-Marie ANDRÉ, Joseph DELHALLE, Joseph FRIPIAT, G. LEROY

1971

Structure moléculaire et cristalline du bromo-5 tetraphenyl-1,2,3,4 cyclopentadiène, in Bulletin des sociétés chimiques belges, volume 80, pp. 159-164
Guy EVRARD, Paul PIRET, Maurice VAN MEERSSCHE

1970

Etude théorique des systèmes périodiques. IV. Formulations matricielle de la méthode LCAO-SCF-CO, in Bull. Soc. Chim. Belges, volume 79, pp. 245-255
Jean-Marie ANDRÉ, Joseph DELHALLE, G. LEROY

1970

Etude théorique des systèmes périodiques. V. Les expressions analytiques des intégrales électroniques et des bandes d'énergie, in Bull. Soc. Chim. Belges, volume 79, pp. 257-264
Jean-Marie ANDRÉ, Joseph DELHALLE, G. LEROY

1970

Structure cristalline de l'ester éthylique de la tyrosine, in Acta crystallographica. B, volume 26, issue 12, pp. 2117-2124
A. PIERET, François DURANT, Maurice GRIFFE, G. GERMAIN, T. DEBAERDEMAEKER

1968

Structure cristalline du chlorure de lithium dioxanne-1,4 monohydrate: LiCl.C₄H₈O₂.H₂O, in Bulletin des sociétés chimiques belges, volume 77, pp. 557-568
François DURANT, Maurice GRIFFE

1967

Etude par diffraction de rayons X de complexes d'halogénures alcalins et de molécules organiques. IX: Structures de LiBr.2NH₂CH₂CH₂NH₂ et de LiCl.2NH₂CH₂CH₂NH₂, in Acta crystallographica, volume 23, issue 5, pp. 780-788
François DURANT, Paul PIRET, Maurice VAN MEERSSCHE

1967

Etude par diffraction de rayons X de complexes d'halogénures alcalins et de molécules organiques. VI: Structure de LiCl.2C₅H₅N.H₂O, in Acta crystallographica, volume 22, issue 1, pp. 52-57
François DURANT, P. PIRET, Maurice VAN MEERSSCHE

1966

Etude par diffraction de rayons X de complexes d'halogénures alcalins et de molécules organiques. V: Structure du complexe chlorure du lithium dioxanne-1,4, in Bulletin des sociétés chimiques belges, issue 75, pp. 52-69
François DURANT, Y. GOBILLON, P. PIRET, Maurice VAN MEERSSCHE

1966

Etude par diffraction de rayons X de complexes d'halogénures alcalins et de molécules organiques. VII: Structure de LiCl.C₅H₅N, in Bulletin des sociétés chimiques belges, issue 75, pp. 806-823
François DURANT, Jacques VERBIST, Maurice VAN MEERSSCHE

Actes de colloques

2006

L'accompagnement pédagogique des étudiants dans l'enseignement supérieur : conditions, actions et questions sur les critères de qualité.Comment développer des actions d'accompagnement pédagogique , in Actes du 23e Congrès de l'Association Internationale de Pédagogie Universitaire. Monastir. Université de Monastir - Tunisie (2006).
Bernard COBUT, Michel COUPREMANNE, Michel DELHAXHE, Pascale DUBOIS, Sabine GOEMAERE, Bernadette NOËL, Mireille HOUART, Marie-Christine POLLET, Pauline SLOSSE, Didier SALMON

2005

Structure-based design of coumarins as potent thrombin inhibitors, in Abstract Book-19èmes Journées Franco-Belges de Pharmacochimie
Raphael FRÉDÉRICK, Severine ROBERT, Caroline CHARLIER, Jerome DE RUYCK, Bernard MASEREEL, Lionel POCHET

2004

Étude du mode d'interaction de coumarines avec la thrombine, in Abstract Book-18èmes Journées Franco-Belges de Pharmacochimie
Raphael FRÉDÉRICK, Caroline CHARLIER, Jerome DE RUYCK, Marc DIEU, Severine ROBERT, Bernard MASEREEL, Lionel POCHET

Comptes rendus scientifiques

2006

Les polymères conjugués conducteurs d'électricité ou l'histoire du prix Nobel de chimie 2000
Jean-Marie ANDRÉ

2004

Insight into the mode of action of coumarins as thrombin inhibitors, in Fundamental and Clinical Pharmacology, volume 18, pp. 595
Raphael FRÉDÉRICK, Caroline CHARLIER, Jerome DE RUYCK, Marc DIEU, Severine ROBERT, Bernard MASEREEL, Lionel POCHET

1977

Sur l'hydrolyse et la dimérisation de dialkylamino α-alkylidène lactones, in Comptes rendus hebdomadaires des séances de l'Académie des sciences de Paris. Série C, volume 284, pp. 537-540
Jacqueline FICINI, Jean-Pierre GENÊT, Jean D'ANGELO, Samir FALOU, Guy EVRARD, François DURANT

Mémoires

2006

Etude expérimentale et théorique du mode d'interaction de l'enzyme bactérienne UDP-galactopyranose mutase avec des analogues non-isomérisables des substrats
Ludivine GENON

2006

Etude comparative des propriétés physico-chimiques de systèmes moléculaires modèles, isostères de la 1,4-benzodiazépinone
Marie TOUSSAINT

2006

Mémoire de DEA: A vibrational Raman Optical Activity study of helical oligomers
Vincent LIÉGEOIS

2006

A vibrational Raman optical activity study of helical oligomers
Vincent LIÉGEOIS

2006

Etude multi-méthodologique des propriétés structurales et électroniques de l'azobenzène et de ses dérivés
Ludovic BRIQUET

2006

Simulation des valeurs trichromatiques de colorants organiques
Michaël BOUHY

2006

Etude structurale de la 1-déoxy-D-xylulose-5-phosphate réductoisomérase (DXR) en vue de rationaliser l'activité d'analogues de la fosmidomycine
Maureen FAMERÉE

2006

Etude de l'inhibition des ADN (cytosine-5) méthyltransférases par une série d'analogues du RG108
Julie BRAUN

2005

Etude de la complexation du cis- et trans-azobenzène dans des cyclodextrines par mécanique et dynamique moléculaires
Nicolas STAELENS

2005

Etude structurale du complexe ß-cyclodextrine/aspartame
Virginie LAMBERT

2005

Etude structurale du mode d'interaction de l'enzyme bactérienne UDP-galactopyranose mutase avec ses substrats
Sébastien GODFROID

2005

Approche structurale de l'inhibition de la Fatty acid amide hydrolase humaine
Catherine WESPES

2004

Extraction de connaissances à partir de bases de données de réactions chimiques : conception, réalisation et interrogation d'une base de métadonnées
Julien BURTON

2004

Modélisation des propriétés structurales, énergétiques et dynamiques d'un rotaxane de type α-cyclodextrine / dérivé de l'azobenzène par mécanique et dynamique moléculaire
Ludovic BRIQUET

2004

Utilisation de la densité électronique à moyenne résolution en tant que descripteur de l'activité disulfure oxydoréductase de gluta- et thiorédoxines
Marie BAES

2004

Elaboration d'un modèle de pharmacophore 5-LOX en vue d'identifier de nouveaux inhibiteurs mixtes 5-LOX/COX-2
David WERY

2004

Etude de colorants anthraquinoïdiques
Julien PREAT

2004

Etude du mode de liaison de composés coumariniques, inhibiteurs de thrombine
Jerome DE RUYCK

2004

Etude de colorants anthraquinoïdiques
Julien PREAT

2004

Elaboration d'une méthode de simulation des spectres d'activité optique Raman vibrationnelle
Vincent LIÉGEOIS

2004

Rationalisation de l'activité antivirale de dérivés pyridinone vis-à-vis de mutants de la transcriptase inverse du VIH-1
Marie GILLES

2004

Elaboration d'une méthode de simulation des spectres d'activité optique Raman vibrationnelle
Vincent LIÉGEOIS

2004

Génération de fréquence-somme doublement résonante: développement d'une méthode de simulation
Jérémy DEHON

2004

Etude théorique des réactions de cyclisation radicalaire 5-exo-trig
Philippe D'ANTUONO

2004

Application des bases de données XML à la conception d'un système prototype d'informations chimiques basé sur le Web
Fang-Yue CHAN

2003

Etude des propriétés de complexes du type rotaxane par mécanique moléculaire et dynamique moléculaire : application aux cyclodextrines
Olivier MATHY

2003

Caractérisation structurale de la 5-lipoxygénase (5-LOX) humaine dans le but de concevoir des inhibiteurs mixtes de la 5-LOX et de la cyclooxygénase-2 (COX-2)
Caroline CHARLIER

2003

Mise au point d'une méthode ab initio pour simuler la structure vibrationnelle des spectres d'absorption électronique et Raman résonant
Philippe D'ANTUONO

2003

Recherche de nouveaux inhibiteurs sélectifs de la cyclooxygénase-2
Catherine MICHAUX

2002

Etude expérimentale et théorique de dérivés pyridiniques en tant qu'inhibiteurs sélectifs de la cyclooxygénase-2 (COX-2)
Virginie DURISOTTI

2002

Electronic and non-linear optical properties of 2-Methyl-4-Nitroaniline clusters
Maxime GUILLAUME

2001

Influence de l'ajout d'additifs alimentaires sur le polymorphisme du beurre de cacao et le blanchiment du chocolat.
VINCIANE JONNIEAUX

2001

Etude théorique des effets du dopage sur la polarisabilité et la deuxième hyperpolarisabilité du polyacétylène
Jean-Benoit JADIN

2001

Elaboration et caractérisation d'un modèle membranaire pour la diffusion passive à travers la barrière hématoencéphalique (mémoire de DEA)
Gaëtan HENRY

2001

Détermination de critères de classification dans les bases de données réactionnelles et développement d'outils informatiques de recherche et d'analyse de réactions
Laurent DURY

2001

Rationalisation du mode d'action de dérivés pyridiniques du nimésulide en vue de concevoir une famille originale d'inhibiteurs sélectifs de la cyclooxygénase-2
Caroline CHARLIER

2000

"Docking" moléculaire par algorithme génétique basé sur des représentations en terme de points critiques de la densité électronique
Andy BECUE

2000

Conception et modélisation d'inhibiteurs irréversibles de la transcriptase inverse du virus de l'immunodéficience humaine de type 1 (VIH-1)
Nicolas MONIOTTE

2000

Formation et utilisation de liposomes pour l'étude de la lipophilie de principes actifs
Gaëtan HENRY

2000

Classification de points critiques de cartes de densité électronique de protéines à moyenne résolution
John BINAME

2000

Evaluation des hyperpolarisabilités vibrationnelles de molécules de petite taille
Olivier QUINET

2000

Classification moléculaire de réactifs organiques sur base de descripteurs physico-chimiques par la méthode des cartes auto-organisatrices de Kohonen afin d'expliquer leur réactivité
Pierre-Yves DRUARD

2000

Synthèse et caractérisation structurale de nouveaux inhibiteurs de la MAO de type B
Raphael FRÉDÉRICK

2000

Propriétés structurales et électroniques de nouveaux agents antioxydants
Fabrice CAMUS

2000

Etude semi-empirique de l'influence de la topologie sur les propriétés électroniques d'oligomères du polyacène: conformations planaire, cyclique et en anneau de Möbius
Maxime GUILLAUME

1999

Etude par mécanique moléculaire et mécanique statistique de la localisation et de la diffusion du benzène dans la zéolithe LTL avec et sans cations compensateurs
Carine HANSENNE

1999

Analyse structurale et électronique au moyen de méthodes physico-chimiques expérimentales et théoriques de l'interaction entre le récepteur du thromboxane et ses antagonistes
Catherine MICHAUX

1999

Analyse topologique de la densité électronique de composés anti-migraineux
Vanessa SIMON

1999

Analyse et modélisation de nouveaux agents chimiques actifs contre la transcriptase inverse du virus de l'immunodéficience humaine de type 1(VIH-1)
Sandro BOLAND

1999

Elaboration d'un algorithme génétique original pour l'étude de la complémentarité de systèmes ligands/récepteurs: cas de la transcriptase inverse du SIDA et de ses inhibiteurs non-nucléosides
Séverine ANRYS

1999

Les protéases à sérine: contribution à l'étude du mécanisme d'inhibition de la chymotrypsine par des dérivés de type coumarinique
Marjorie HUYGENS

1999

Etude théorique des effets de la solvatation sur la première hyperpolarisabilité de molécules dipolaires et octopolaires
Christophe PIÉRARD

1999

Optimisation des pharmacophores 5-HT3 et 5-HT4 en vue de déterminer les critères de sélectivité
Stéphanie THONNE

1998

Etude théorique des contributions harmoniques et anharmoniques de la deuxième hyperpolarisabilité vibrationnelle : application au tétrasilane et aux dérivés fluorés du méthane
Olivier QUINET

1998

Molecular structures of 2-acylaminothiazole CCK-A receptor ligands
Sonja VOORDIJK

1998

Simulation théorique d'image STM par modélisation moléculaire : étude des interactions entre graphite et lipides (acides gras, esters de cire, phospholipides)
Cédric RINCHART

1998

Synthèse et caractérisation de nouveaux inhibiteurs de la monoamine oxydase de type B
Fabrice CAMUS

1998

Etude de la diffusion et de la localisation du benzène dans les canaux de la zéolithe LTL par spectroscopie infrarouge et simulation théorique
Carine HANSENNE

1998

Modélisation de la monoamine Oxydase de type B
Fanny LIÉGEOIS

1998

Développement de méthodes d'analyses de structures moléculaires et détermination de critères de classifications dans les bases de données structurales
Laurent DURY

1998

Rôle des cycles hétéroaromatiques dans la conception de molécules présentant d'importantes réponses optiques non linéaire du second ordre
Thierry LEGRAND

1997

Apport de la diffraction de rayons X et de la modélisation moléculaire dans la conception d'antagonistes non peptidiques des récepteurs de l'angiotensine II
Christine CAUVIN

1997

Validation d'une méthode d'analyse topologique pour l'étude de la complémentarité de forme dans un réseau zéolithique
Bénédicte JARDON

1997

Etude conformationnelle de métabolites de l'Halopéridol
Sébastien DELVOSAL

1997

Proposition et caractérisation de nouveaux inhibiteurs de la protéase du VIH-1 de type métallo-organique
Marie LEDECQ

1997

Apport de la modélisation moléculaire à l'élaboration d'un modèle tridimensionnel de la LCAT
Gaetan MICHEL

1997

Solitons et chaos dans des chaînes de ponts hydrogène et de polyacétylène
Christophe LAMBERT

1997

Etude des propriétés stéréoélectroniques de composés triaziniques: relation structure-lipophilie
Catherine MARLIER

1997

Modélisation d'électro-donneurs déposés sur un cristal de MgCl2 dans le cadre de la catalyse Ziegler-Natta hétérogène
Denis LAMBERT

1997

Theoretical study of the first hyperpolarizability of polymethineimine chains
Denis JACQUEMIN

1996

Etude des propriétés stéréoélectroniques des antagonistes non peptidiques du récepteur neurotensinergique
Géraldine LONGFILS

1996

Application de techniques de réseaux neuronaux pour l'analyse de la réaction d'alkylation du toluène par le méthanol catalysée par la zéolithe ZSM-5
Joachim PETIT

1996

Caractérisation par la méthode extended Hückel des sites actifs de la catalyse hétérogène Ziegler-Natta
Caroline DENIL

1996

Etude structurale de ligands non peptidiques des récepteurs de la cholécystokinine
Eric GÉRARD

1996

Etude théorique de l'influence d'électrodonneurs internes sur la stéréosélectivité de catalyseurs Ziegler-Natta hétérogènes
Vincent GOVERS

1995

Elaboration d'un algorithme génétique pour l'étude de la similarité entre ligands pour les récepteurs benzodiazépiniques
Nathalie MEURICE

1995

Etude structurale et électronique de métallocènes pontés
Nicolas WINAND

1995

Analyse conformationnelle des triglycérides par RMN liquide et modélisation moléculaire
Philippe CARÊME

1995

Etude de relations structure-activité d'aryl-oxazolidinones, inhibiteurs de la monoamine oxydase de type A
Vincent MINNE

1995

Contribution à l'étude moléculaire du mécanisme de transport inverse du cholestérol
Astrid MARSON

1995

Caractérisation physico-chimique de ligands des sites modulateurs oméga
Sabine VALANGE

1995

Etude élémentaire des interactions entre hydrocarbures, acides gras, esters de cire et triglycérides: application en cosmétologie
Olivier CLOSSET

1994

Caractérisation de propriétés structurales et électroniques de ligands non peptidiques agonistes et antagonistes des récepteurs de la cholécystokinine
Ingrid RENARD

1994

Contribution à l'étude du transport du cholestérol: caractérisation structurale de l'interaction entre les HDL et la LCAT
Réjane PICCOLI

1994

Etude structurale et électronique d'aryl-oxazolidinones inhibitrices de la monoamine oxydase de type A
Christine CAUVIN

1994

Conception d'un inhibiteur non peptidique de la protéase du virus du SIDA de type 1
Florence LEBON

1994

Analyse topologique de cartes de densité électronique de ligands pour les récepteurs benzodiazépiniques centraux
Francois BUYCK

1994

Etude de la structure de complexes lipoprotéiques de haute densité par microscopie électronique à balayage (SEM), microscopie électronique à transmission (TEM), microscopie à force atomique (ATM) et microscopie à effet tunnel (STM)
Audrey BLOMME

1993

Etude des propriétés stéréoélectroniques de nouveaux ligands des récepteurs GABAB
Bénédicte PAQUET

1993

Le virus de l'herpès: caractérisation des propriétés stéréoélectroniques d'agents antiviraux de type déoxyuridine
Isabelle CREUVEN

1993

Etude des propriétés stéréoélectroniques de ligands non peptidiques agonistes et antagonistes du récepteur de la cholecystokinine
Sonja VOORDIJK

1993

Etude structurale de deux inhibiteurs de la monoamine oxydase de type B: interactions possibles avec le site actif de l'enzyme
Nathalie ANCEAU

1993

Compréhension des relations structure-propriétés des cyclodextrines et de leurs complexes d'inclusion : conception d'un système expert
Marc DE WIL

1993

Etude du comportement structural et thermique de triglycérides stéaro-oléiques en présence d'émulsifiants
Isabelle KÖHLER

1993

Analyse structurale de réseaux zéolithiques par imagerie conceptuelle, approche et perspectives pour l'étude des relations structure-propriétés
Thibaud LATOUR

1993

Alkylation sélective du toluène par les zéolithes ZSM-5 modifiées : élaboration et gestion d'une banque de connaissances
Hugues PREVOO

1992

Agents chimiothérapeutiques des virus de l'herpès: caractérisation de leurs propriétés stéréoélectroniques
Christine EVRARD

1992

Apport de méthodes expérimentales et théoriques à l'étude structurale de la monoamine oxydase
Philippe PERPÈTE

1992

Etude conformationnelle de cycles et chaînes siliciées par mécanique moléculaire
Nathalie ADAM

1992

Etude comparative du comportement thermique de mélanges de triglycérides dérivés d'acides stéariques, oléique et élaïdique
Nicole ISTASSE

1992

Approche structurale du récepteur de la neurotensine chez le rat
Begona LOPEZ-ROMERO

1992

Etudes préliminaires des phénomènes d'association et d'échange des zincs sur l'YADH en vue de renaturer les corps d'inclusion d'YADH surproduits chez E. Coli
Agnès NOËL

1991

Etude physico-chimique des propriétés conformationnelles et électroniques des indolizines sulfones
Valérie WATHELET

1991

Etude des propriétés physico-chimiques de triglycérides monoacides saturés contenant un faible pourcentage d'émulsifiant
Paola ELISABETTINI

1991

Etude d'inhibiteurs de la monoamine oxydase: interaction avec le cofacteur flavinique de l'enzyme
Johan WOUTERS

1991

Etude des propriétés stéréoélectroniques associées aux ligands des récepteurs muscariniques de type M1
Nathalie BARBIER

1991

Etude des propriétés structurales et électroniques de ligands des récepteurs benzodiazépiniques centraux à activité hypnotique: élaboration d'un modèle de pharmacophore
Pierre WATTHEZ

1991

Synthèse et caractérisation physico-chimique de triglycérides diacides asymétriques trans SEE et ESS: influence del'instauration trans sur le comportement structural et thermique des coprs gras
Benoît GILSON

1990

Etude comparative des propriétés structurales et thermiques de triglycérides en C18: SSS, SOO, OSS et SOS
Xavier VANDENBROUCKE

1990

Etude physico-chimique de ligands des récepteurs benzodiazépiniques périphériques: contribution à l'élaboration d'un pharmacophore
Rudi HORION

1990

Modèle d'interaction entre la riboflavine et trois inhibiteurs réversibles de la monoamine oxydase: le R 40519, l'harmine et la tolaxatone méthylée
Murielle DEPAS

1990

Etude de relations structures-activités de nouveaux analogues du baclofène, ligands des récepteurs GABA-B
Bernard PIRARD

1990

Caractérisation des paramètres structuraux et électroniques d'indolizines sulfones
Laurence INDRI

1989

Etude physico-chimique de ligands des récepteurs benzodiazépiniques périphériques: élaboration d'un modèle d'interaction avec ces répecteurs
Valérie LUC

1989

Relations structure-activité d'IMAO réversibles et sélectifs: étude structurale d'oxazolidinones rigides
Catherine MALAISE

1989

Etude structurale et conformationnelle d'inhibiteurs de phosphodiestérases dérivés du rolipram
Valérie RENARD

1989

Influence de la longueur de la chaîne hydrocarbonée et du type d'instauration sur le polymorphisme, la cinétique du polymorphisme et l'intersolubilité de triglycérides monoacides: PPP, SSS, OOO et EEE
Christine CULOT

1989

Etude des propriétés conformationnelles et électroniques de molécules affines pour le site vérapamil
Stéphane STEINIER

1988

Etude expérimentale, théorique et infographique des propriétés structurales de différentes familles de molécules à activité anticalcique
Sylvia BLESGEN

1988

Influence d'une isomérie cis-trans sur les propriétés structurales et thermiques de triglycérides monoacides: aspects biochimique et technologique
Amélia DESMEDT

1988

Etude des realtions structures-activités d'analogues du baclofène, ligands du récepteur Gaba-B
Jean-Pol FRIPPIAT

1987

Une étude de techniques de comparaison moléculaire
Patrick CULOT, Xavier GILLO, Daniel VERCAUTEREN

1987

Apport de la diffraction des rayons X et des méthodes infographiques à l'établissement d'un modèle de pharmacophore pour les ligands des récepteurs muscariniques
Cathy PARDOEN

1987

Ligands des récepteurs aux benzodiazépines: relations structure-activité des triazolophtalazines et essais de modélisation des ligands non benzodiazépiniques
Christine EVRARD

1986

Etude de la relation structure-activité des triazolopyriadazines par rapport au récepteur des benzodiazépines
Laurence LEDENT

1986

Etude physico-chimique de l'influence du groupement amide sur l'activité neuroleptique des benzamides de type nortropane
Alain PATINY

1986

Nouvelle génération d'anticonvulsifiants: étude des propriétés structurales et électroniques de di- et triazines substituées
Guy GEORGES

1985

Analyse moléculaire comparative d'IMAO-A réversibles: étude cristallographique et calculs des potentiels électrostatiques
Anne BERTRAND

1985

Etude des relations structure-activité d'analogues structuraux du gamma hydroxybutyrate (GHB)
Thierry BOULANGER

1985

Etude par résonance magnétique du proton de l'influence de l'oxydation du soufre sur les propriétés conformationnelles de pénicillines
Carine CHAPELLE

1984

Analyse comparative de la structure d'inhibiteurs réversibles, compétitifs et sélectifs de la monoamine oxydase de type A
Anita SORÉE

1984

Etudes cinétiques et conformationnelles de céphalosporines et céphamycines homologues
Anne-Marie BAUDUIN

1984

Les monobactames: analyse structurale, mise au point d'une méthode RMN-1H pour l'étude cinétique enzymatique
Gaëtane HAMOIR

1984

Propriétés structurales de benzamides à activité neuroleptique
Sonia COLLIN

1984

Etude conformationnelle de thiopeptides présentant une activité chimiotactique
Patricia BOSSICARD

1983

Etude structurale et conformationnelle des dérivés 4-benzamido-N-benzyl nortropane de la classe des neuroleptiques
Véronique DE BEYS

1983

Etude des relations structure-activité des dérivés 4-benzamido-N-benzyl nortropane de la classe des neuroleptiques
Pascale RENARD

1982

Analyse conformationnelle et structurale de benzomorphanes
Philippe COCHEZ

1982

Etude structurale et électronique d'homologues de la Minaprine
Christine VAN DER BREMPT

1981

Etude des propriétés conformationnelles et électroniques d'oxazolidinones substituées, inhibiteurs réversibles de la monoamine oxydase
Françoise BUFKENS

1981

Etude structurale d'oxazolidinones substituées: inhibiteurs de la monoamine oxydase
Françoise LEFÈVRE

1980

Etude conformationnelle d'analgésiques narcotiques dérivant de 4-phénylpipéridine et de 4-anilinopopéridine
Bernadette ELOY

1980

Etude des propriétés conformationnelles et électroniques d'une aminopyridazine substituée: la Minaprine, drogue psychostimulante
Christine VAN HOOF

1980

Résistance des céphalosporines oxyminées: étude cinétique et interprétation structurale
Chantal FRANÇOIS

1979

Les analgésiques narcotiques: analyse structurale de deux dérivés du fentanyl: R 4333, R 39209
Brigitte LEBRUN

1979

Etude des propriétés biologiques de la minaprine: étude cristallographique de deux homologues de la minaprine
Raphaël GUSTIN

1979

Analyse conformationnelle théorique et expérimentale de pénicillines et céphalosporines résistantes
Christine PARMENTIER

1978

Détermination de la structure moléculaire de R 26800: essai de corrélation conformations-activités d'analgésiques et/ou anti-diarrhéiques
Claire RENARD

1978

Etude conformationnelle et structurale des analgésiques R32395 et R32393 par diffraction des RX
Brigitte DE WITTE

1978

Etude conformationnelle et structurale du composé 1049S, dérivé du suloctidil par diffraction des RX
Catherine MAES

1977

Etude d'une relation structure-activité de l'halopémide: etude comparative des neuroleptiques
Micheline WEYLAND

1977

Analyse structurale de deux dérivés cancérigènes du fluorène: 2-N-acétylamino-fluorène et 2-hydroxy-acétylamino-fluorène
Patrice GODERNIAUX

1977

Cinétique enzymatique et analyse structurale de quelques inhibiteurs de béta-lactamases
Guy LAURENT

1977

Etude de l'antidépresseur Levamisole: étude comparative antidépresseur-Noradrénaline
Françoise LEGRAND

1977

Etude structurale des analgésiques narcotiques: détermination des structures moléculaires de bézitramide et phénopéridine
Michèle BAILLIEUX

1976

Etude structurale d'antibiotiques: le facteur M de la virginiamycine (lactone macrocyclique) et la méthicilline (pénicilline)
Monique MELEBECK

1976

Etude structurale d'antidépressifs: la clodazone et l'imafen
Philippe LAMBERT

1976

Détermination de la structure cristalline de l'étomidate: approche du mode d'action des hypnotiques
André FOGUENNE

1975

Contribution à la recherche d'une relation structure-activité chez les neuroleptiques: étude de l'halopéridide
Michèle SCHILTZ

1975

Validité des hypothèses sur la structure des groupements pharmacophoriques des analgésiques: analyse structurale du composé R5238: 8(4-méthylbenzyl)-3 phényl-1,3,8-triazaspiro(4,5) decane-5-one
Christine HUMBLET

1975

Analyse structurale de deux substrats de la chymotripsine
Anne WALNIER

1975

Apport de la radiocristallographie à l'étude d'une relation entre la structure et l'activité neuroleptique de l'acépérone
Nicole VAN OPDENBOSCH

1974

Caractéristiques électroniques et conformationnelles des substrats de faible poids moléculaire de l'α-chymotripsine
Béatrice VAN ASSCHE

1974

Structure de complexes par transfert de charge et biomimétisme
Patrick BLANPAIN

Syllabus

2001

Introduction aux méthodes de la chimie instrumentale: manuel de travaux pratiques
Christine CULOT, Joseph FRIPIAT, Luc LAMBERTS, Laurence LEHERTE, Bernadette NORBERG, Valérie NORBERG, Isabelle RAVET, Daniel VERCAUTEREN

2001

Thermodynamique de non-équilibre, structures dissipatives, bifurcations chaos et fractales
Jean-Marie ANDRÉ

2001

Cours de Chimie Générale, 1ère partie: Deuxième licence en Sciences Mathématiques, Deuxième candidature en Ingéniorat de Gestion
Renald FLAMANT, Carine HANSENNE, Daniel VERCAUTEREN

2001

Cours de Chimie Générale, 2ème partie: Deuxième licence en Sciences Mathématiques, Deuxième candidature en Ingéniorat de Gestion
Renald FLAMANT, Carine HANSENNE, Daniel VERCAUTEREN

2001

Une introduction à la thermodynamique statistique
Jean-Marie ANDRÉ, Marie-Claude ANDRÉ

2001

Une introduction aux méthodes de solution des équations différentielles à l'usage des chimistes, biologistes et géologues
Jean-Marie ANDRÉ

2001

Une introduction à la théorie de la relativité classique et quantique à l'usage des chimistes, Partie I : relativité classique
Jean-Marie ANDRÉ, Marie-Claude ANDRÉ