Research Output 1966 2020

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1997

Elaboration of an Original Genetic Algorithm Approach Dedicated to the Study of Molecular Similarity

Meurice, N., Leherte, L. & Vercauteren, D., 1997, Abstracts of Papers of the American Chemical Society. Vol. 213. p. COMP-393

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1996

Development of a Genetic Algorithm Method Applied to the Study of the Similarity between Ligands for the Benzodiazepine Receptors

Meurice, N., Leherte, L. & Vercauteren, D., 1996, Abstracts of Papers of the American Chemical Society. Vol. 212. p. COMP-210

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Grafting and growth of poly(N-vinyl-2-pyrrolidone) films on platinum and gold electrodes

Doneux, C., Riga, J., Verbist, J., Delhalle, J., CHARLIER, N. V., LEONARD-STIBBE, N. V., DENIAU, N. V. & LECAYON, N. V., 1996, Organic coatings, 53rd International meeting of physical chemistry. Lacaze, P. C. (ed.). p. 59-66 8 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Quantum chemistry computations in momentum space

DEFRANCESCHI, N. V., Delhalle, J., DE WINDT, N. V., FISCHER, N. V. & Fripiat, J., 1996, "Strategies and applications in quantum chemistry : from molecular astrophysics to molecular engineering. Ellinger, Y. & Defranceschi, M. (eds.). p. 139-158 20 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Topological Analysis Approach for the Comparison of Structurally Different Molecules - Applications to Benzodiazepine-Related Compounds

Leherte, L., Meurice, N. & Vercauteren, D., 1996, Abstracts of Papers of the American Chemical Society. Vol. 212. p. COMP-185

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1995

Bipolar thiols as coupling agents for the grafting of conducting polymers

Mekhalif, Z., Lang, P. & Garnier, F., 1995, Organic Coatings, American Institute of Physics Proceeding. Vol. 17.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Computer-Aided Molecular Graphics for the Interpretation of Electronic Structure Calculations on Polymers

Paddeu, G., Mosley, D., André, J-M., Fripiat, J. & Vercauteren, D., 1995, Scientific Visualization 95. Scateni, R. (ed.). p. 79-91 13 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Development of a Prototype Expert System for Catalysis by Zeolites

Prevoo, H., Derouane, E. & Vercauteren, D., 1995, E.C.C.C.1 Computational Chemistry. Vol. 330. p. 775-781 7 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Improvement of adhesion and corrosion protection of metals, from the grafting of conducting polymers via preadsorption of aromatic thiols

Mekhalif, Z., lang, P. & Garnier, F., 1995, Short and Long Chain at Interfaces, Proceedings of the XXXth Rencontres de Moriond. Vol. 331.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Knowledge Representation Tools for Molecular Scene Analysis

Glasgow, J., Fortier, S., Conklin, D., Allen, F. & Leherte, L., 1995, Computer Tools for Molecular Modeling in the Biotechnology : Proceedings of the 28th Annual Hawaii International Conference . Hunter, L. & Shriver, B. D. (eds.). Vol. V. p. 217-226 10 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Model calculations of the first hyperpolarizability per unit cell of finite and infinite polymethineimine chains

Champagne, B., Jacquemin, D. & André, J-M., 1995, Nonlinear optical properties of organic materials VIII: 11-13 July 1995, San Diego, California. Gustaaf, R. (ed.). Washington: International society for optical engineering, Vol. 2527. p. 71-81 11 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems

Leherte, L., Allen, F. & Vercauteren, D., 1995, E.C.C.C.1 Computational Chemistry. Vol. 330. p. 801-801 1 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Topological Analysis of Electron Density Maps of Cyclodextrin Complexes with Chiral Guests

Latour, T., Leherte, L. & Vercauteren, D., 1995, E.C.C.C.1 Computational Chemistry. Vol. 330. p. 802-802 1 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Topological Analysis of Protein Electron-Density Maps - Rules for the Recognition of Secondary Structure Patterns

Leherte, L. & Vercauteren, D., 1995, Abstracts of Papers of the American Chemical Society. Vol. 209. p. COMP-166

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Utility of Orthographic Projections in Molecular Graphics Applications

Baudoux, G., Leherte, L., Vanderveken, D., Durant, F., Paddeu, G. & Vercauteren, D., 1995, Scientific Visualization 95: proceedings of the international symposium, Caligari, Italy, 27-29 September 1995. Scateni, R. (ed.). Singapore: World Scientific, p. 112-122 11 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1994

Coiled carbon nanotubes

Lucas, A., Lambin, P., Ivanov, V., B.Nagy, J., Bernaerts, D., Zhang, X. B., Zhang, X. F., Amelinckx, S., Van Tendeloo, G. & Van Landuyt, J., 1994, Progress in fullerene research (World Scientific, Singapore, 1994). Kuzmany, H., Fink, J., Mehring, M. & Roth, S. (eds.). p. 120-124 5 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Computerized Structural-Analysis of Zeolitic Networks - Conceptualization of a Zeolite Secne through Graphs Comparison

Latour, T., Leherte, L. & Vercauteren, D., 1994, Abstracts of Papers of the American Chemical Society. Vol. 208. p. COMP-101

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Modern quantum mechanical techniques and computations on the electronic structure of polymers

André, J-M., Champagne, B., Delhalle, J., Fripiat, J. & Mosley, D., 1994, High-Performance Computing and Networking. Gentzsch, W. & Harms, U. (eds.). p. 183-188 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1993

Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers

Champagne, B., Mosley, D., Fripiat, J. & André, J-M., 1993, Nonlinear optical properties of organic materials V. David, J. (ed.). Bellingham (Wash): Society of photo-optical instrumentation engineers, Vol. 1775. p. 236-247 12 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Interactive Molecular Graphics and Data Visualization for Computational Chemists

Vercauteren, D., Paddeu, G., Vanderveken, D., Baudoux, G., Dory, M. & Clementi, E., 1993, Methods and Techniques in Computational Chemistry: METECC-94. Clementi, E. (ed.). Vol. B. p. 481-539 59 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

LCAO Band Structure Calculations for Polymers

André, J-M., Mosley, D., Champagne, B., Delhalle, J., Fripiat, J., Bredas, J-L., Vanderveken, D. & Vercauteren, D., 1993, Methods and Techniques in Computational Chemistry: METECC-94. Clementi, E. (ed.). Vol. B. p. 423-480 58 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Molecular Graphics Applied to the Investigations of Sorbates in Zeolites

Vercauteren, D., Leherte, L., Vanderveken, D. & Derouane, E., 1993, Computer Aided Innovation of New Materials II. Doyama, M., Kihara, J., Tanaka, M. & Yamamoto, R. (eds.). p. 997-1002 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Molecular Modelling and Molecular Graphics of Sorbates in Molecular Sieves

Vercauteren, D., Leherte, L., Vanderveken, D., Horsley, J., Freeman, C. & Derouane, E., 1993, Elementary Reaction Steps in Heterogeneous Catalysis. Joyner, R. W. & van, R. A. (eds.). Vol. 398. p. 389-401 13 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Paramètres acido-basiques de Lewis dans l'interaction molécule organique/surface métallique sous l'angle de la fonctionnelle de la densité

BUREAU, C., DEFRANCESCHI, N. V., Delhalle, J., LECAYON, N. V. & BOIZIAU, N. V., 1993, Actes JADH 93, 7èmes Journées Francophones d'Etude sur l'Adhérence et l'Adhésion : Le Vide, Les couches Minces -Supplément. Vol. 268. p. 15-18 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Structural and theoretical study of 5-(R)-(methoxymethyl)-3-aryl-oxazolidin-2-ones, reversible monoamine oxidase inhibitors

Wouters, J., Moureau, F., Dory, M., Evrard, G., Koenig, J. J., Ducrey, F., Jarreau, F. X. & Durant, F., 1993, Trends in QSAR and molecular modelling 92. Wermuth, C. G. (ed.). Leiden: ESCOM, p. 291-293 3 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1992

Comparison of the XPS valence spectra of low and high molecular weight poly(oxyethylene) films : experimental and theoretical studies

Boulanger, P., Riga, J., Verbist, J. & Delhalle, J., 1992, Polymer-Solid Interfaces. Pireaux, J. J., Bertr, P. & Brédas, J. L. (eds.). p. 315-323 9 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Grafting and growing of poly(N-vinyl-2-pyrrolidone) films on a Pt anode : experimental and theoretical study

LEONARD-STIBBE, N. V., YOUNANG, N. V., DURAND, N. V., LECAYON, N. V. & Delhalle, J., 1992, Polymer-Solid Interfaces. Pireaux, J. J., Bertr, P. & Brédas, J. L. (eds.). p. 93-104 12 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Modeling the Physicochemical Properties of Zeolites by Computer-Aided Molecular Graphics

Vercauteren, D. & Derouane, E., 1992, Abstracts of Papers of the American Chemical Society. Vol. 203. p. CATL-008

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Theoretical and experimental study of the molecular structure absorbing at 2190 cm-1 in electroinitiated polyacrylonitrile films

MATHIEUX, N. V., DEFRANCESCHI, N. V., DENIAU, N. V., LECAYON, N. V. & Delhalle, J., 1992, Polymer-Solid Interfaces. Pireaux, J. J., Bertr, P. & Brédas, J. L. (eds.). p. 379-390 12 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1991

Kemit: an Interactive Molecular Modeling Program Based on the PHIGS+ Standard

Vanderveken, D., Baudoux, G., Durant, F. & Vercauteren, D., 1991, International Symposium on Advances in Biomolecular Simulations. Lavery, R., Rivail, J. L. & Smith, J. (eds.). Vol. 88. p. 2497-2503 7 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

LCAO Ab Initio Band Structure Calculations for Polymers

André, J-M., Bredas, J-L., Delhalle, J., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1991, Modern Techniques in Computational Chemistry: MOTECC-91. Clementi, E. (ed.). p. 793-831 39 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

PLH-91 from MOTECC-91

Fripiat, J., Vercauteren, D., Vanderveken, D. & André, J-M., 1991, Modern Techniques in Computational Chemistry: MOTECC-91 Input/Output Documentation Part 3. Clementi, E. (ed.). p. 195-207 13 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Theoretical study of the conjugation ability in a series of hydrogen bond forming molecules

Delhalle, J., DORY, N. V., Fripiat, J. & André, J-M., 1991, Organic Materials for Non-Linear Optics II. Hann, R. A. & Bloor, D. (eds.). p. 25-33 9 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1990

A Theoretical View and Approach to the Physics and Chemistry of Zeolites and Molecular Sieves

Derouane, E., André, J-M., Leherte, L., Galet, P., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1990, Theoretical Aspects of Heterogeneous Catalysis. Moffat, J. B. (ed.). p. 1-51 51 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Comparative study of the intersolubility behavior of tripalmitin, tristearin, triolein and trielaidin: presentation of PPP-SSS, PPP-EEE, PPP-OOO, SSS-EEE and SSS-OOO binary phase diagrams

Gibon, V., Desmedt, A., Culot, C., Lognay, G., Séverin, M., Deroanne, C. & Durant, F., 1990, Edible fats and oils processing: basic principles and modern practices: world conference proceedings held in Maastricht, Oct. 1-7, 1989. David, R. (ed.). Champaign (Ill.): American oil chemists' society

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Electronic stucture and static electric dipole polarizability of acetylenic analogs of carbocyanines

BODART, N. V., Delhalle, J. & André, J-M., 1990, Conjugated Polymeric Materials : Opportunities in Electronics, Optoelectronics and Molecular Electronics. Brédas, J. L. & Chance, R. R. (eds.). Vol. 182. p. 509-516 8 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

LCAO Ab Initio Band Structure Calculations for Polymers

André, J-M., Bredas, J-L., Delhalle, J., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1990, Modern Techniques in Computational Chemistry: MOTECC 90. Clementi, E. (ed.). Kingston (N.Y.): IBM, Vol. 242. p. 745-783 39 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Momentum space quantum chemistry calculations. Problems and Promises

DEFRANCESCHI, N. V. & Delhalle, J., 1990, Proceedings of the 13th IMACS'91 World Congress on Computational and Applied Mathematics. Vichnevetsky, R. & Miller, J. J. H. (eds.). p. 865-866 2 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Numerical Hartree-Fock calculations in momentum space for molecules and polymers

BERTHIER, N. V., DEFRANCESCHI, N. V. & Delhalle, J., 1990, Self-Consistent Field : Theory and Applications. Carbo, R. & Klobukowski, M. (eds.). p. 387-404 18 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

PLH-90 from MOTECC-90

Fripiat, J., Vanderveken, D., Vercauteren, D. & André, J-M., 1990, Modern Techniques in Computational Chemistry : MOTECC-90 Input/Output Documentation. p. 619-636 18 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

SCF fields in long chain molecules and polymers

André, J-M. & Delhalle, J., 1990, Self-Consistent Field : Theory and Applications. Carbo, R. & Klobukowski, M. (eds.). p. 824-842 19 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Working group report on theoretical developments

Delhalle, J., MESSIER, N. V., ORTI, N. V., SAUTET, N. V., SILBEY, N. V., SOOS, N. V. & TOUSSAINT, N. V., 1990, Conjugated Polymeric Materials : Opportunities in Electronics, Optoelectronics and Molecular Electronics. Brédas, J. L. & Chance, R. R. (eds.). Vol. 182. p. 509-516 8 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

X-ray powder diffraction and differential scanning calorimetry: useful tools to investigate the structural and thermal properties of triglycerides

Culot, C., Desmedt, A., Deroanne, C., Durant, F. & Gibon, V., 1990, Proceedings of the 3th international and workshop of cristallography on X-ray diffraction and its applications. p. R9-R21

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1989

A momentum space approach to improve ab initio Hartree-Fock results based on the LCAO-GTF approximation

Fripiat, J., Delhalle, J. & Defranceschi, M., 1989, Numerical determination of the electronic structure of atms, diatomic and polyatomic molecules. Defranceschi, M. & Delhalle, J. (eds.). Dordrecht: Kluwer, Vol. 271. p. 263-268 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Electronic space approach to improve ab initio Hartree-Fock results based on the LCAO-GTF approximation

BERTHIER, N. V., DEFRANCESCHI, N. V. & Delhalle, J., 1989, Numerical determination of the electronic structure of atoms, diatomics, and polyatomic molecules. Defranceschi, M. & Delhalle, J. (eds.). Vol. 271. p. 209-238 30 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Electronic structure and nonlinear optical properties of polythiophene, polythieno [3,4-c] thiophene, polyisothianapthene oligomers and their vinylene derivatives

DORY, N. V., THEMANS, N. V., Bredas, J-L., Delhalle, J. & André, J-M., 1989, Electronic Properties of conjugated polymers III. Basic models and applications. Kuzmany, H., Mehring, M. & Roth, S. (eds.). Vol. 91. p. 209-213 5 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

PHIGS Based Molecular Graphics Applications

Chin, S., Vercauteren, D., Vanderveken, D., Scateni, R. & Clementi, E., 1989, Proceedings of the Fourth International Conference on Supercomputing. Kartashev, L. P. & Kartashev, S. I. (eds.). Vol. 2. p. 147-152 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Theoretical design of organic molecules and polymers for optoelectronics

Delhalle, J., Dory, M., Fripiat, J. & André, J-M., 1989, Nonlinear optical effects in organic polymers. Messier, J. (ed.). Dordrecht: Kluwer, Vol. 162. p. 13-28 16 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Visualization Techniques for Science and Engineering

Chin, S., Vercauteren, D., Luken, W., Re, M., Scateni, R., Tagliavini, R., Vanderveken, D. & Baudoux, G., 1989, Modern Techniques in Computational Chemistry : MOTECC 89. Clementi, E. (ed.). p. 499-546 48 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1988

Ab initio calculations of the polarizability and hyperpolarizabilities of infinite periodic polymers by the sum-over-states approach

BARBIER, N. V., Delhalle, J. & André, J-M., 1988, Nonlinear optical properties of polymers. Heeger, A. J., Orenstein, J. & Ulrich, J. A. (eds.). Vol. 109. p. 143-148 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter