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Publications (140)

Types

Livres

2011
Pharmaceutical Salts and Co-crystals, RSC Drug Discovery, Johan Wouters (Editor), Luc Quéré (Editor) ISBN: 978-1-84973-158-4
Johan WOUTERS
2007
Physique - Kane/Sternheim : Exercices et problèmes résolus - 3ème édition
Isabelle MASERI-DERYCKE, Jean-Pol VIGNERON

Contributions à des ouvrages collectifs

2011
Precise determination of the atomic structure of a nanotube by electron diffraction, in Physics, chemistry and applications of nanostructures, collection World scientific, Singapore, 2011, pp. 274-282
Philippe LAMBIN
2011
Structures of class C beta-lactamases and perspectives in drug design in Beta-lactamases (JM Frere Editor) Novapublisher
Johan WOUTERS, Cedric BAUVOIS
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
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
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
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
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
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
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
Dynamics of Sorbed Molecules in Zeolites, in Computer Modelling of Microporous Materials, pp. 49-108
Scott AUERBACH, Fabien JOUSSE, 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
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
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
Structural and electronic properties of carbon nanotube junctions, in Carbon filaments and nanotubes: common origins, differing applications? (Kluwer Academic Publishers, Dordrecht, 2001), collection NATO science series E, volume 372, pp. 265-274
Philippe LAMBIN, Vincent MEUNIER
2001
Diffraction by molecular helices - the range of morphologies of sp2 carbon and the basic theory of diffraction by an atomic helix, in Carbon filaments and nanotubes: common origins, differing applications? (Kluwer Academic Publishers, Dordrecht, 2001), collection NATO science series E, volume 372, pp. 197-217
Amand LUCAS, Philippe LAMBIN, Frédéric MOREAU
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
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
1998
Electronic properties of nanotube junctions, in Electronic Properties of Novel Materials - Progress in Molecular Nanostructures (American Institute of Physics, Woodbury, 1998), collection AIP CP, volume 442, pp. 504-508
Philippe LAMBIN, Vincent MEUNIER
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
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

Articles de périodique

2012
Symplectic integration of space debris motion considering several Earth's shadowing models, in Advances in Space Research, volume 49, issue 10, pp. 1472-1486
Charles HUBAUX, Anne LEMAÎTRE, Nicolas DELSATE, Timoteo CARLETTI
2012
NIMASTEP: a software to modelize, study, and analyze the dynamics of various small objects orbiting specific bodies: http://www.fundp.ac.be/en/research/projects/page_view/10278201/, in Astronomy & Astrophysics, volume 540
Nicolas DELSATE, Audrey COMPERE
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
Theoretical Investigation of the Structure of Cyclodextrin Tubules: in Chimie Nouvelle, n° 107, pp. 6-12
Nicolas STAELENS, Laurence LEHERTE, 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
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
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
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
2009
Onion-like carbon based polymer composite films in microwaves, in Solid State Sciences, volume 11, pp. 1762-1767
Polina KUZHIR, Dmitri BYCHANOK, Sergey MAKSIMENKO, Aleksander GUSINSKI, Olga RUHAVETS, Vladimir KUZNETSOV, Sergey MOSEENKOV, C. JONES, Olga SHENDEROVA, Philippe LAMBIN
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
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
Resonant Raman spectra of graphene with point defects, in Carbon, volume 47, pp. 2448-2455
Valentin POPOV, Luc HENRARD, Philippe LAMBIN
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
2008
Theoretical study of the vibrational edge modes in graphene nanoribbons, in Physical Review B, volume 78, pp. 233407-1-4
Matthieu VANDESCUREN, Patrick HERMET, Vincent MEUNIER, Luc HENRARD, Philippe LAMBIN
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
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 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
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
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
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
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
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
2007
Scanning tunneling microscopy fingerprints of point defects in graphene: A theoretical prediction, in Phys. Rev. B, volume 76, pp. 115423-1-10
Hakim AMARA, Sylvain LATIL, Vincent MEUNIER, Philippe LAMBIN, Jean-Christophe. CHARLIER
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
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
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
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
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
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
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
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
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
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
Symmetry-adapted tight-binding calculations of the totally-symmetric A1 phonons of single-walled carbon nanotubes and their resonant Raman intensity , in Physica E , pp. 97-104
Valentin POPOV, Philippe LAMBIN
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
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
2006
Radius and chirality dependence of the radial breathing mode and the G-band phonon modes of single-walled carbon nanotubes, in Phys. Rev. B, volume 73, pp. 085407-1-9
Valentin POPOV, Philippe LAMBIN
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
Intraband electron-phonon scattering in single-walled carbon nanotubes, in Phys. Rev. B , volume 74, pp. 075415-1-13
Valentin POPOV, Philippe LAMBIN
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
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
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
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
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
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
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
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 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
Comparison of the sound-attenuation efficiency of locally material and elastic band-gap structures, in Physical Review B, volume 70, pp. 184302-1-6
Cecile GOFFAUX, Jose SANCHEZ-DEHESA, Philippe LAMBIN
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
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
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
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
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
Evidence of Fano-like interference phenomena in locally resonant materials , in Phys. Rev. Lett., volume 88, pp. 225501-1-4
Cécile GOFFAUX, Jose SANCHEZ-DEHESA, A. LEVY YEYATI, Philippe LAMBIN, Abdelkrim KHELIF, Jérôme VASSEUR, Rahran DJAFARI-RHOUANI
2002
Transmittivity through straight and stublike waveguides in a two-dimensional phononic crystal, in Phys. Rev. E , volume 65, pp. 174308-1-5
Abdelkrim KHELIF, Bahran DJAFARI-ROUHANI, Jérôme VASSEUR, Pierre DEYMIER, Philippe LAMBIN, Léonard DOBRZYNSKI
2002
Phononic crystal with low filling fraction and absolute acoustic band gap in the audible frequency range: A theoretical and experimental study , in Phys. Rev. E, volume 65, pp. 056608-1-6
Jérôme VASSEUR, Pierre DEYMIER, Abdelkrim KHELIF, Philippe LAMBIN, Barhan DJAFARI-ROUHANI, A. AKJOUJ, Léonard DOBRZYNSKI, N. FETTOUHI, J. ZEMMOURI
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
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
Stopping of acoustic waves by sonic polymer/fluid composites, in Phys. Rev. E, volume 63 , pp. 066605-1-5
Philippe LAMBIN, Abdelkrim KHELIF, Jêrome VASSEUR, Léonard DOBRZYNSKI, Barhan DJAFARI-RHOUANI
2001
Surface shear horizontal waves associated with a periodic array of wires deposited on a substrate, in Eur. Phys. J. B, volume 21 , pp. 437-445
Abdelkrim KHELIF, Barhan DJAFARI-RHOUANI, Philippe LAMBIN
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
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
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
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
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
Excitation of plasmons of anisotropic nanostructures by nearby electrons, in Journal of Electron Spectroscopy Related Phenomena, volume 114-116 , pp. 219-224
Luc HENRARD, Odile STÉPHAN, Matthieu KOCIAK, Christian COLLIEX, Philippe LAMBIN
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
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
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
Tight-binding computation of the STM image of carbon nanotubes, in Phys. Rev. Lett., volume 81, pp. 5888-5891
Vincent MEUNIER, Philippe LAMBIN
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
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
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
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
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
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
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. Mol. Graphics Mod., volume 15, pp. 67-68
Daniel VERCAUTEREN, Laurence LEHERTE

Actes de colloques

2011
Carbon onions for electromagnetic applications, in 20th International Symposium on Electromagnetic Theory, EMTS 2010; Berlin; 16-19/08/2010, pp. 756 -759
Sergey MAKSIMENKO, Polina KUZHIR, Gregory SLEPYAN, Vladimir KUZNETSOV, Olga SHENDEROVA, Alexander OKOTRUB, Lubyna BULUSHEVA, Jan MACUTKEVIC, Philippe LAMBIN

Mémoires

2010
Prédiction par des méthodes théoriques de la structure 3D du récepteur opioïde μ pour la conception d'un anesthésiant à effets secondaires limités
Mathieu FOSSÉPRÉ
2008
Theoretical study of healthy and damaged DNA fragments in solution using molecular dynamics simulations
Aymeric NAÔMÉ
2007
Etude de la formation de tubules organiques non-covalents par des méthodes de la chimie théorique
Nicolas STAELENS
2007
Etude de l'inhibition du CYP1A2 par des outils de la chémoinformatique
Emeric DANLOY
2007
Etude de la restriction de rotation d'une molécule guest à l'intérieur de rotaxanes à base de cyclodextrine par dynamique moléculaire
Arnaud PONCIN
2006
Etude comparative des propriétés physico-chimiques de systèmes moléculaires modèles, isostères de la 1,4-benzodiazépinone
Marie TOUSSAINT
2006
Etude multi-méthodologique des propriétés structurales et électroniques de l'azobenzène et de ses dérivés
Ludovic BRIQUET
2005
Etude de la complexation du cis- et trans-azobenzène dans des cyclodextrines par mécanique et dynamique moléculaires
Nicolas STAELENS
2004
Application des bases de données XML à la conception d'un système prototype d'informations chimiques basé sur le Web
Fang-Yue CHAN
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
Utilisation de la densité électronique à moyenne résolution en tant que descripteur de l'activité disulfure oxydoréductase de gluta- et thiorédoxines
Marie BAES
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
2003
Etude des propriétés de complexes du type rotaxane par mécanique moléculaire et dynamique moléculaire : application aux cyclodextrines
Olivier MATHY
2003
Etude de la similarité moléculaire entre l'adénine et plusieurs composés de type flavonoïde en tant qu'inhibiteurs de la phosphodiestérase de type 4
Loreline DE CAT
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
2000
"Docking" moléculaire par algorithme génétique basé sur des représentations en terme de points critiques de la densité électronique
Andy BECUE
2000
Classification de points critiques de cartes de densité électronique de protéines à moyenne résolution
John BINAME
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
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 topologique de la densité électronique de composés anti-migraineux
Vanessa SIMON
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
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
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
1997
Validation d'une méthode d'analyse topologique pour l'étude de la complémentarité de forme dans un réseau zéolithique
Bénédicte JARDON
1997
Modélisation d'électro-donneurs déposés sur un cristal de MgCl2 dans le cadre de la catalyse Ziegler-Natta hétérogène
Denis LAMBERT

Rapports de recherche

2012
Symplectic integration of space debris motion considering several earth's shadowing models
Charles HUBAUX, Anne LEMAÎTRE, Nicolas DELSATE, Timoteo CARLETTI
2011
NIMASTEP: a software to modelize, study and analyze the dynamics of various small objects orbiting specific bodies
Nicolas DELSATE, Audrey COMPERE