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Membre du personnel

Daniel VERCAUTEREN

Publications (212)

Livres

1997
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

Contributions à des ouvrages collectifs

2010
Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials, in Handbook of Computational Chemistry Research, pp. 153-191
Laurence LEHERTE, Daniel VERCAUTEREN
2008
Interplay of Protein Sequence and Structure: A Concept with Broad Implications in Biology and Molecular Design, in Abstracts of Papers of the American Chemical Society , volume 236, pp. CINF-26
Nathalie MEURICE, Joseph LOFTUS, Christopher LIPINSKI, Daniel VERCAUTEREN, Spyro MOUSSES, Gerald MAGGIORA
2008
Fragment-Based Prediction of Inhibitors of Cytochromes P450 1A2 and 2D6, in Abstracts of Papers of the American Chemical Society , volume 236, pp. CINF-65
Julien BURTON, Emeric DANLOY, Nathalie MEURICE, Gerald MAGGIORA, Daniel VERCAUTEREN
2008
Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm, in Models, Mysteries, and Magic of Molecules, pp. 301-323
Andy BECUE, Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN
2007
Topological Analysis of Proteins as Derived from Medium and High Resolution Electron Density: Applications to Electrostatic Properties, in The Quantum Theory of Atoms in Molecules - From Solid State to DNA and Drug Design, pp. 285-316
Laurence LEHERTE, Benoît GUILLOT, Daniel VERCAUTEREN, Virginie PICHON-PESME, Christian JELSCH, Angélique LAGOUTTE, Claude LECOMTE
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
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
Dynamics of Sorbed Molecules in Zeolites, in Computer Modelling of Microporous Materials, pp. 49-108
Scott AUERBACH, Fabien JOUSSE, Daniel VERCAUTEREN
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
1991
Kemit: Interactive Computer-Aided Molecular Design Using the PHIGS+ Standard: Applications to Biomolecules
Didier VANDERVEKEN, Guy BAUDOUX, Daniel VERCAUTEREN, François DURANT
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: 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
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
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
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
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
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
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
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

Articles de périodique

2011
DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models, in Comput. Theor. Chem., volume 964, pp. 108-114
Andrey RYBAKOV, Alexandre LARIN, Georgii ZHIDOMIROV, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2011
On the Absorption Spectra of Azobenzenes Simulated with Time-Dependent Density Functional Theory, acceptée, in International journal of quantum chemistry
Denis JACQUEMIN, Julien PREAT, Eric PERPÈTE, Daniel VERCAUTEREN, Jean-Marie ANDRÉ, Ilaria CIOFINI, Carlo ADAMO
2011
Theoretical Investigation of the Structure of Cyclodextrin Tubules: in Chimie Nouvelle, n° 107, pp. 6-12
Nicolas STAELENS, Laurence LEHERTE, Daniel VERCAUTEREN
2011
Charge density distributions derived from smoothed electrostatic potential functions - Design of protein reduced point charge models, in Journal of Computer Aided Molecular Design, volume 25, pp. 913-930
Laurence LEHERTE, Daniel VERCAUTEREN
2011
Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications, in Journal of Physical Chemistry A, volume 115, issue 45, pp. 12531-12543
Laurence LEHERTE, Daniel VERCAUTEREN
2010
Molecular Dynamics Simulation of 8-Oxoguanine Containing DNA Fragments Reveals Altered Hydration and Ion Binding Patterns (vol 114, pg 4789, 2010), in J. Phys. Chem. B, volume 114, pp. 6763-6763
Aymeric NAÔMÉ, Patric SCHYMAN, Aatto LAAKSONEN, Daniel VERCAUTEREN
2010
Molecular Dynamics Simulation of 8-Oxoguanine Containing DNA Fragments Reveals Altered Hydration and Ion Binding Patterns, in J. Phys. Chem. B, volume 114, pp. 4789-4801
Aymeric NAÔMÉ, Patric SCHYMAN, Aatto LAAKSONEN, Daniel VERCAUTEREN
2010
Ion-Exchanged Binuclear Ca2Ox Clusters, X = 1 - 4, as Active Sites of Selective Oxidation Over Mor and Fau Zeolites, in J. Comput. Chem., volume 31, pp. 421-430
Alexandre LARIN, Georgii ZHIDOMIROV, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2009
Fragment-Based Prediction of Cytochromes P450 2D6 and 1A2 Inhibition by Recursive Partitioning, in SAR QSAR Environ. Res., volume 20, pp. 185-205
Julien BURTON, Emeric DANLOY, Daniel VERCAUTEREN
2009
Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials, in J. Chem. Theory Comput., volume 5, pp. 3279-3298
Laurence LEHERTE, Daniel VERCAUTEREN
2009
Virtual Screening for Cytochromes P450: Successes of Machine Learning Filters, in Comb. Chem. High Throughput Screen, volume 12, pp. 369-382
Julien BURTON, Ismail IJJAALI, Francois PETITET, Andre MICHEL, Daniel VERCAUTEREN
2009
Quantitative Evaluation of Solvation and Packing Effects on the Visible Absorption of Anthraquinone Derivatives, in Dyes Pigment., volume 81, pp. 97-102
Julien PREAT, Denis JACQUEMIN, Julien BURTON, Daniel VERCAUTEREN, Eric PERPÈTE
2009
DFT Analysis of Propane Cyclization over Binuclear Ga-Clusters in Mordenite, in J. Mol. Catal. A, volume 305, pp. 90-94
Alexandre LARIN, Georgii ZHIDOMIROV, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2009
Ion-Exchanged Binuclear Clusters as Active Sites of Selective Oxidation over Zeolites, in J. Phys. Chem. C, volume 113, pp. 8258-8265
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2009
Confinement in Molecular Sieves: The Pioneering Physical Concepts, in J. Mol. Catal. A, volume 305, pp. 16-23
Amand LUCAS, Isabelle MASERI-DERYCKE, Philippe LAMBIN, Jean-Pol VIGNERON, Laurence LEHERTE, Mohamed ELANANY, Jean-Marie ANDRÉ, Daniel VERCAUTEREN
2008
Toward a Better Understanding of the Templating Effect in the Formation of Porous Frameworks: AlPO4-5 A Case of Study, in Studies in Surface Science and Catalysis, volume 174, pp. 905-908
Mohamed ELANANY, Bao-Lian SU, Daniel VERCAUTEREN
2008
Collective Motions in Protein Structures: Applications of Elastic Network Models Built from Electron Density Distributions, in Comput. Phys. Commun., volume 179, pp. 171-180
Laurence LEHERTE, Daniel VERCAUTEREN
2008
A Quantitative Prediction of the Electronic Spectra of Thiocarbonyl Chromophores: TD-DFT versus SAC-CI, in Theoretical chemistry accounts, volume 119, pp. 463-468
Julien PREAT, Denis JACQUEMIN, Daniel VERCAUTEREN, Eric PERPÈTE
2008
Density Functional Investigations on the Acidic Properties of the Novel ZOL Molecular Sieves, in Studies in Surface Science and Catalysis, volume 174, pp. 733-736
Daniel VERCAUTEREN, Ezar HAMAD, Mohamed ELANANY
2008
Electric Field Convergence Versus Atomic Basis Sets in All-Siliceous Zeolites, in J. Comput. Chem., volume 29, pp. 130-138
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2008
Assessment of the Accuracy of TD-DFT Absorption Spectra: Substituted Benzenes, in Coll. Czech. Chem. Comm., volume 73, pp. 898-908
Jean-Marie ANDRÉ, Denis JACQUEMIN, Eric PERPÈTE, Daniel VERCAUTEREN, Valérie WATHELET
2008
Collective Motions of Rigid Fragments in Protein Structures from Smoothed Electron Density Distributions, in J. Comput. Chem., volume 29, pp. 1472-1489
Laurence LEHERTE, Daniel VERCAUTEREN
2008
Can Descriptors of the Electron Density Distribution Help to Distinguish Functional Groups?, in J. Chem. Inf. Model., volume 48, issue 10, pp. 1974-1983
Julien BURTON, Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN
2007
Electrostatic Potential and Field Approximation for Aluminosilicates in Cation-Substituted Forms, in Rus. J. Phys. Chem. Engl. Transl., volume 81, pp. 493-509
Alexandre LARIN, Ruslan SEMENYUK, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2007
Ab Initio QM Calculation of the Electric Field Convergence Versus Atomic Basis Sets in Periodic Models of Proton-Substituted Zeolites, in Internat. J. Quantum Chem., volume 107, pp. 3137-3150
Alexandre LARIN, Dimitrii TRUNIKOV, Daniel VERCAUTEREN
2007
Quick Scheme for Evaluation of Atomic Charges in Arbitrary Aluminophosphate Sieves on the Basis of Electron Densities Calculated with DFT Methods, in J. Comput. Chem., volume 28, pp. 1696-1703
Alexandre LARIN, Wilfried MORTIER, Daniel VERCAUTEREN
2007
The Effect of Framework Organic Moieties on the Acidity of Zeolites: A DFT Study, in J. Mol. Catal. A, volume 263, pp. 195-199
Mohamed ELANANY, Bao-Lian SU, Daniel VERCAUTEREN
2007
On the Geometries and UV/Vis Spectra of Substituted Trans-Azobenzenes, in Chem. Phys. Lett., volume 435, pp. 257-262
Ludovic BRIQUET, Daniel VERCAUTEREN, Jean-Marie ANDRÉ, Eric PERPÈTE, Denis JACQUEMIN
2007
Structural, Energetic, and Dynamical Properties of Rotaxanes Constituted of alpha-Cyclodextrins and an Azobenzene Chain, in J. Mol. Graph. Model., volume 26, pp. 104-116
Ludovic BRIQUET, Nicolas STAELENS, Laurence LEHERTE, Daniel VERCAUTEREN
2007
The Cumulative Coordinate Method for Describing the Electrostatic Potential and Field in Silica Zeolite Polymorphs, in Rus. J. Phys. Chem. Engl. Transl., volume 81, pp. 2003-2015
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2007
Strong Templating Effect of TEAOH in the Hydrothermal Genesis of the AlPO4-5 Molecular Sieve: Experimental and Computational Investigations, in J. Mol. Catal. A, volume 270, pp. 295-301
Mohamed ELANANY, Bao-Lian SU, Daniel VERCAUTEREN
2007
In Silico Molecular Similarity and Complementarity Based on the Electron Density, in Chimie Nouvelle, issue 94, pp. 14-21
Andy BECUE, Julien BURTON, Laurent DURY, Carine HANSENNE, Alexandre LARIN, Thibaud LATOUR, Laurence LEHERTE, Nathalie MEURICE, Joachim PETIT, Daniel VERCAUTEREN
2007
Theoretical and Experimental Analyses of the Synergism in the Dielectric Strength for C3F8/C2HF5 Mixtures, in J. Appl. Phys., volume 101, pp. 306/1-306/14
Alexandre LARIN, Nathalie MEURICE, François GENTILS, Christian FIEVET, Daniel VERCAUTEREN
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
The Acidic Properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A Periodic Density Functional Study, in J. Mol. Catal. A , volume 248, pp. 181-184
Mohamed ELANANY, Daniel VERCAUTEREN, Momoji KUBO, Akira MIYAMOTO
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
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
Recursive Partitioning for the Prediction of Cytochromes P450 2D6 and 1A2 Inhibition: Importance of the Quality of the Dataset, in J. Med. Chem., volume 49, pp. 6231-6240
Julien BURTON, Ismail IJJAALI, Olivier BARBERAN, François PETITET, Daniel VERCAUTEREN, André MICHEL
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
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
Dynamics of Benzene in Zeolite KL, in J. Mol. Catal. A, volume 166, pp. 147-165
Carine HANSENNE, Fabien JOUSSE, Laurence LEHERTE, Daniel VERCAUTEREN
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Similarity and Complementarity of Molecular Shapes: Applicability of a Topological Analysis Approach, in J. Comput.-Aided Molecular Design , volume 10, pp. 55-66
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 Electron Density Functions: Applications to Similarity Evaluations, in Chem. Design Automation News, volume 10, pp. 33-34
Laurence LEHERTE, Daniel VERCAUTEREN
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Kemit: a PHIGS-Based Molecular Modeling Program, in J. Mol. Graphics, volume 9, pp. 70-70
Didier VANDERVEKEN, Guy BAUDOUX, Daniel VERCAUTEREN, François DURANT
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Water Structure in the Gramicidin A Transmembrane Channel, in J. Mol. Catal., volume 23, pp. 341-356
Sandro FORNILI, Daniel VERCAUTEREN, Enrico CLEMENTI
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
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 Biochem. Biophys. Acta, volume 771, pp. 151-164
Sandro FORNILI, Daniel VERCAUTEREN, Enrico CLEMENTI
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
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
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
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
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
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
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

Mémoires

1987
Une étude de techniques de comparaison moléculaire
Patrick CULOT, Xavier GILLO, Daniel VERCAUTEREN

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
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