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Contributions à des ouvrages collectifs

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
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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
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
1985
On a generalized-moments method, in The Recursion Method and its Applications (Springer-Verlag, Berlin, 1985), pp. 72-83
Jean-Pierre GASPARD, Philippe LAMBIN

Articles de périodique

1996
Promoting collective modes in solids , in Physicalia Mag. , volume 18, pp. 167-171
Philippe LAMBIN, Jean-Pol VIGNERON, 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
Calculating the diffraction of electrons or X-rays by carbon nanotubes, in Europhysics Letters, volume 35, pp. 355-360
Amand LUCAS, Vincent BRUYNINCKX, Philippe LAMBIN
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
1996
Atomic structure and electronic properties of a bent carbon nanotube, in Synthetic Metals, volume 77, pp. 249-252
Philippe LAMBIN, Jean-Pol VIGNERON, Antonio FONSECA, Janos B.NAGY, Amand LUCAS
1996
Adsorption of C60 molecules, in Phys. Rev. B, volume 53, pp. 1622-1629
Peter GRAVIL, Michel DEVEL, Philippe LAMBIN, Xavier BOUJU, Chritian GIRARD, Amand LUCAS
1996
Surface relaxation and surface dynamics of YBa2Cu3O7-d (001) slabs, in J. Phys.: Condensed Matter, volume 8, pp. 10195-10207
Laurent PHILIPPE, Philippe LAMBIN
1996
Energetics of C60 fullerite and C nanotubes: From polarization waves to elasticity , in Physicalia Mag., volume 18, pp. 179-184
Philippe LAMBIN
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
Structural and electronic properties of bent carbon nanotubes, in Chemical Physics Letters, volume 245, pp. 85-89
Philippe LAMBIN, Antonio FONSECA, Jean-Pol VIGNERON, Janos B.NAGY, Amand LUCAS
1995
Born effective charges of Barium Titanate: Band by band decomposition and sensitivity to structural features , in Phys. Rev. B (Rapid Comm.), volume 51, pp. 6765-6768
Philippe GHOSEZ, Xavier GONZE, Philippe LAMBIN, Jean-Pierre MICHENAUD
1995
Standing-wave optical phonons confined in ultra-thin overlayers of ionic materials, in Phys. Rev. Lett., volume 74, pp. 570-573
Patrick SENET, Philippe LAMBIN, Amand LUCAS
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
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 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
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
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
Electronic band structure of multilayered carbon tubules, in Computational Materials Scences., volume 2, pp. 350-356
Philippe LAMBIN, Laurent PHILIPPE, Jean-Christophe CHARLIER, Jean-Pierre MICHENAUD
1994
Electronic and vibrational polarizabilities of Buckminsterfullerene, in Bulletin de la Société Chimique de Belgique, volume 103, pp. 135-141
Eric PERPÈTE, Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Patrick SENET, Philippe LAMBIN, Amand LUCAS
1994
Dielectric response of long-wavelength phonons in YBCO films, in Physica C, volume 235-240, pp. 1173-1174
Philippe LAURENT, Philippe LAMBIN
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
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
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
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
Ewald summation of multipolar interactions at an arbitrary order on a two-dimensional lattice, in Intern. J. Quant. Chem., volume 46 , pp. 101-107
Philippe LAMBIN, Patrick SENET
1993
Réponse diélectrique de surface des phonons optiques d'un film de cristal ionique, in Journal de Physique I France, volume 3, pp. 1417-1429
Philippe LAMBIN, Patrick SENET, Annick CASTIAUX, Laurent PHILIPPE
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
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
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
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
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
Tight-binding density of electronic states of pregraphitic carbon, in Phys. Rev. B, volume 46, pp. 4540-4543
Jean-Chistophe CHARLIER, Jean-Pierre MICHENAUD, Philippe LAMBIN
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
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
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
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
Polarization waves and Van der Waals cohesion of C60 fullerite, in Phys. Rev. B, volume 46, pp. 1794-1803
Philippe LAMBIN, Amand LUCAS, Jean-Pol VIGNERON
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Theoretical study of the scanning tunneling microscope , in Institute Phys. Conference Series , volume 99, pp. 145-148
Thierry LALOYAUX, Amand LUCAS, Jean-Pol VIGNERON, Philippe LAMBIN, Hans MORAWITZ
1989
Multilayered structure of silicon oxinitrides and oxides for radiative cooling devices , in SPIE, volume 1149, pp. 80-87
Deda DIATEZUA MANPUYA, Alain DEREUX, Antoine RONDA, Jean-Pol VIGNERON, Philippe LAMBIN, Roland CAUDANO
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 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
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
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
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
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
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
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
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
Collective polarization waves in high-Tc superconductors , in Physica C , volume 153-155, pp. 1313-1314
Jean-Pol VIGNERON, Philippe LAMBIN, Amand LUCAS, Hans MORAWITZ
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
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
Relationship between oxygen stoichiometry and crystal structure in YBa2Cu3O7 precursors to high-Tc superconducting materials, in Solid State Communications, volume 64, pp. 1061-1068
Eric DEROUANE, Zélimir GABELICA, Jean-Luc BRÉDAS, Jean-Marie ANDRÉ, Philippe LAMBIN, Amand LUCAS, Jean-Pol VIGNERON
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
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

Actes de colloques

1990
Microscopic theory of the surface dielectric response of thin films made from ionic crystals, in Extended Abstracts of the XXth European Symposium on the Dynamical Properties of Solids, Chexbres, Switzerland, Sept. 30 - Oct. 4, 1990, pp. 66-67
Philippe LAMBIN, Amand LUCAS, Patrick SENET
1988
Interpretation of electron-energy-loss spectra of surface and interface phonons in multilayered materials, in Comptes Rendus de la 2e Rencontre Internationale de Physique sur les Sciences des Surfaces des Matériaux, Oran (Algérie) 10-12 dec. 1988, pp. 135-140
Philippe LAMBIN, Jean-Pol VIGNERON, Paul THIRY, Robert SPORKEN, Amand LUCAS
1985
Electronic structure of interfaces between crystalline and amorphous tetrahedrally coordinated semiconductors, in Proceedings of the 17th International Conference on the Physics of Semiconductors, San Francisco, California, 6-10 Aug. 1984 (Springer-Verlag Berlin, 1985), pp. 213-216
Philippe LAMBIN, Frank HERMAN

Mémoires

1996
Etude théorique de l'influence d'électrodonneurs internes sur la stéréosélectivité de catalyseurs Ziegler-Natta hétérogènes
Vincent GOVERS
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
1995
Etude structurale et électronique de métallocènes pontés
Nicolas WINAND
1995
Analyse conformationnelle des triglycérides par RMN liquide et modélisation moléculaire
Philippe CARÊME
1995
Elaboration d'un algorithme génétique pour l'étude de la similarité entre ligands pour les récepteurs benzodiazépiniques
Nathalie MEURICE
1994
Analyse topologique de cartes de densité électronique de ligands pour les récepteurs benzodiazépiniques centraux
Francois BUYCK
1993
Analyse structurale de réseaux zéolithiques par imagerie conceptuelle, approche et perspectives pour l'étude des relations structure-propriétés
Thibaud LATOUR
1993
Compréhension des relations structure-propriétés des cyclodextrines et de leurs complexes d'inclusion : conception d'un système expert
Marc DE WIL
1993
Alkylation sélective du toluène par les zéolithes ZSM-5 modifiées : élaboration et gestion d'une banque de connaissances
Hugues PREVOO
1992
Etude conformationnelle de cycles et chaînes siliciées par mécanique moléculaire
Nathalie ADAM
1987
Une étude de techniques de comparaison moléculaire
Patrick CULOT, Xavier GILLO, Daniel VERCAUTEREN
1987
Analyse, programmation et applications d'un logiciel de graphisme moléculaire : MGS (Molecular Graphic System)
Didier VANDERVEKEN

Rapports de recherche

1989
Interuniversity research project in interface sciences: A scientific brochure introducing the Belgian scientific program "Pôles d'Attraction Interuniversitaires (PAI) en Sciences des Interfaces" (1989)
Amand LUCAS, Philippe LAMBIN