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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

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

Ab initio polymer quantum theory

Champagne, B., 2005, Molecular simulation methods for predicting polymer properties. Galiatsatos, V. (ed.). New York: Wiley, p. 1-46 46 p.

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

Ab initio study of the influence of molecular structure on the static polarizability of conjugated chains

BODART, N. V., Delhalle, J. & André, J-M., 1985, Electronic properties of conjugated polymers and related compounds. Kuzmany, H. (ed.). Vol. 63. p. 191-193 3 p.

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

Ab initio summation over states/SCI for static and dynamic hyperpolarizabilities of small molecules

Champagne, B., Spassova, M., Monev, V., Mosley, D., André, J-M. & Kanev, I., 2000, Quantum systems in chemistry and physics. A: Basic problems and model systems. Alfonso, H. L. (ed.). London: Kluwer academic, p. 101-125 25 p.

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

Adhesion properties and surface analyses of monolayers of n-dodecanethiol self-assembled on galvanic gold.

Noel, S., Houzé, F., Boyer, L., Delhalle, J. & Mekhalif, Z., 1997, Proceeding of the fifth International Conference on Adhesion and Surface Analysis, 31 March-2 April, Loughborough, (UK).

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

Adsorption of cyanine dyes on silver halides nanoparticules

Jeunieau, L. & B.Nagy, J., 1999, Conference proceeding book of ICP 98, International congress on imaging science. Vol. 1. p. 506-510 5 p.

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

Alternative Solid Forms: Co-crystals

Wouters, J., Braga, D., Grepioni, F., Aerts, L. & Quéré, L., 2018, Polymorphism in the Pharmaceutical Industry : Solid Forms and Drug Development. Hilfiker, R. & von Raumer, M. (eds.). Wiley, 32 p.

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

Crystals
Crystal engineering
Pharmaceutical Preparations
Complexation
Drug products

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

Anomalous solubility behaviour of solution saturated with fullerenes: 13C-NMR investigation

Demortier, A., Doome, R., Fonseca, A. & B.Nagy, J., 2001, Magnetic resonance in colloid and interface science: Proceedings of the NATO Advanced research workshop. Jacques, P. & Olga, F. (eds.). Vol. 76. p. 513-518 6 p.

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

A non-empirical molecular orbital study of the siting and pairing of aluminium in mordenite

Derouane, E. & Fripiat, J., 1983, Sixth international zeolite conference, Reno, Nevada, 10-15 July 1983: conference proceedings. Olson, D. (ed.). p. 717-726 10 p.

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

Applications of Leveling Methods to Properties of Small Molecules and Protein Systems

Leherte, L., 2018, Innovations in Computational Chemistry: Theoretical and Quantum Chemistry at the Dawn of the 21st Century. Carbó-Dorca, R. & Chakraborty, T. (eds.). p. 197-248 51 p.

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

Open Access
File
Multiresolution analysis
Molecules
Crystallography
Ubiquitin
Charge density

Asymmetric Synthesis of Three- and Four-Membered Ring Heterocycles with More Than One Heteroatom

Lanners, S. & Hanquet, G., 2009, Asymmetric Synthesis of Nitrogen Heterocycles. Royer, J. (ed.). p. 189-222 34 p.

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

A theoretical approach to highly conducting and nonlinear optically active polymers

André, J-M., Bredas, J-L. & Delhalle, J., 1988, Proceedings of the Fourth International Symposium on Biological and Artificial Intelligence Systems. Clementi, E. & Chin, S. (eds.). p. 199-215 17 p.

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

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

Avant-propos

Mies, F. & André, J-M., 1999, Toute la sagesse du monde: Hommage à Maurice Gilbert, s.j.. MIES, F. (ed.). Namur, Bruxelles: Editions Lessius - Presses universitaires de Namur , p. 7-19 13 p.

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

Benefits and limits of in Silico predictions

Wouters, J., 2006, Virtual ADMET assessment in target selection and maturation. Testa, B. & Turski, L. (eds.). Amsterdam: IOS Press, Vol. 6. p. 15-28 14 p.

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

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

C60, C60O, C70 and C70O fullerene formation in premixed benzene-oxygen flames

Hammida, M., B.Nagy, J., Fonseca, A., Doome, R., De Hoffmann, E. & Thiry, P., 1999, Proceedings of the 27th international symposium on combustion. combustion, T. (ed.).

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

Catalytic synthesis of carbon nanotubes

Hernadi, K., Fonseca, A., B.Nagy, J. & Bernaerts, D., 1999, Supercarbon: synthesis, Properties and Applications. Tokyo (Japon): Yoshimura S., Chang R. P. H., Vol. 33. p. 81-97 17 p.

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

Change in benzene adsorption properties of KL zeolite upon coadsorption of ammonia and methylamine

Norberg, V., Hansenne, C. & Su, B-L., 2000, Proceedings of the Second Pacific Basin Conference on Adsorption Science and Technology. Duong D. Do, p. 583-587 5 p.

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

Chaos and chemistry: simple models to understand chaos in chemistry

André, J-M., 2004, Computational materials science. Leszczynski, J. (ed.). Amsterdam: Elsevier, Vol. 15. p. 1-29 29 p.

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

Chemical modifications induced in polyacrylonitrile films by proton beams

Pirlot, C., Bertholet, J-C., Delhalle, J., Riga, J., Demortier, G., Deniau, G. & Lécayon, G., 1998, Protective coatings and thin films: synthesis, characterization and applications. Pauleau, Y. & Peter, B. (eds.). Amsterdam: Kluwer Academic Publishers, Vol. 21. p. 255-263 9 p.

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

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

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

Comparative time resolved shadowgraphic imaging studies of nanosecond and picosecond laser transfer of organic materials

Rapp, L., Cibert, C., Alloncle, A. P., Delaporte, P., Nenon, S., Videlot-Ackermannb, C. & Fagesb, F., 1 Jan 2009, Proceedings of SPIE - The International Society for Optical Engineering. Vol. 7131.

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

organic materials
ejection
lasers
picosecond pulses
directivity

Comparison of 3-D Physico-Chemical Properties of Ligands for the Thromboxane A2 Receptor Using the Kohonen Self-Organizing Maps Technique

Petit, J., Vercauteren, D., Dogné, J-M. & Durant, F., 2001, Abstracts of Papers of the American Chemical Society. Vol. 221. p. COMP-210

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

Comparison of Several Ligands for the 5-HT1D Receptor Using the Kohonen Self-Organizing Maps Technique

Petit, J. & Vercauteren, D., 2000, Molecular Modeling and Prediction of Bioactivity. Eds., C. & Gundertofte, F. S. (eds.). New York: Kluwer, p. 478-479 2 p.

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

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

Computational quantum chemistry on polymer chains: aspects of the last half century

André, J-M., 2005, Theory and applications of computational chemistry: the first forty years. Clifford, E., Gernot, D., Kwang, F., Kim, S. & Gustavo, E. (eds.). Amsterdam: Elsevier, p. 1011-1045 35 p.

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

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

Concentration Dependence of Butene Diffusion in Silicalite-2

Jousse, F., Auerbach, S. & Vercauteren, D., 1998, Abstracts of Papers of the American Chemical Society . Vol. 215. p. COMP-210

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

Concluding remarks using piracetam as a learning model

Wouters, J., Tilborg, A. & Quéré, L., 2012, Pharmaceutical Salts and Co-crystals. Cambridge: Royal Society of Chemistry (RSC), Vol. 16. p. 330 - 337 8 p.

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

Control of the outer diameter of thin carbon nanotubes synthetized by catalytic decomposition of hydrocarbons

Willems, I., Konya, Z., Colomer, J-F., Van Tendeloo, G., Nagaraju, N., Fonseca, A. & B.Nagy, J., 2000, Electronic properties of novel materials - progress in molecular nanostructures. p. 242-245 4 p.

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

Crystal structures of class C β-lactamases: mechanistic implications and perspectives in drug design

Bauvois, C. & Wouters, J., 2007, Enzyme-mediated resistance to antibiotics : mechanisms, dissemination, and prospects for inhibition. Robert, E., Bonomo, A. & Tolmasky, M. (eds.). Washington: ASM Press, p. 145-161 17 p.

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

Design of hierarchical functional porous mixed oxides from single precursors

Lemaire, A. & Su, B-L., 1 Jan 2010, Studies in Surface Science and Catalysis. Vol. 175. p. 185-192 8 p.

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

Aluminum
Oxides
Macros
Silicates
Chelating Agents

Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials

Leherte, L. & Vercauteren, D., 2010, Handbook of Computational Chemistry Research. Collett, C. T. & Robson, C. D. (eds.). Hauppauge (NY): Nova Science Publishers, Inc., p. 153-191 39 p.

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

Determination of Screening Descriptors for Chemical Reaction Databases

Dury, L., Leherte, L. & Vercauteren, D., 2000, Principles of Data Mining and Knowledge Discovery: 4th European Conference, PKDD 2000. Zighed, D. A., Komorowski, J. & Zytkow, J. (eds.). Vol. 1910. p. 388-394 7 p.

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

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

Development of a Genetic Algorithm Method Especially Designed for the Comparison of Molecular Models: Application to the Elucidation of the Benzodiazepine Receptor Pharmacophore

Meurice, N., Leherte, L., Vercauteren, D., Bourguignon, J-J. & Wermuth, C-G., 1997, Computer-Assisted Lead Finding and Optimization. Eds., H., de, V., Waterbeemd, B. & Testa, G. (eds.). Bâle: Verlag Helvetica Chimica Acta, p. 497-509 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

Documentation for an ab initio Polymer Program (PLH)

André, J-M., Vercauteren, D., Bodart, V., Bredas, J-L., Delhalle, J. & Fripiat, J., 1983, IBM Research Report POK-28. p. 1-72 72 p.

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

Dynamics of Sorbed Molecules in Zeolites

Auerbach, S., Jousse, F. & Vercauteren, D., 2004, Computer Modelling of Microporous Materials. Catlow, C. R. A. & van Santen, R. A. (eds.). p. 49-108 60 p.

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

Effect of hydrogenation on catalytically produced carbon nanotubes

Piedigrosso, P., Colomer, J-F., Fonseca, A. & B.Nagy, J., 1999, Electronic properties of novel materials - progress in molecular nanostructures. New York: Kuzmany H., Fink J., Mehring M., Roth S., p. 16-19 4 p.

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

Effect of microwave treatment on low silica zeolites

Hasznos-Nezdei, M., B.Nagy, J., Pallai, E., Szentmarjai, T., Szabo, S. & Vass, A., 1998, The Proceedings of the First European Congress on Chemical Engeneering. p. 1555-1558 4 p.

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

Effects of the treatment and the mesoporosity of mesostructured TiO impregnated with noble metal for VOCs oxidation

Hosseini, M., Tidahy, H. L., Siffert, S., Cousin, R., Aboukaïs, A. & Su, B. L., 1 Jan 2008, Studies in Surface Science and Catalysis. Vol. 174. p. 1323-1326 4 p.

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

Volatile Organic Compounds
Precious metals
Oxidation
Catalysts
Catalytic oxidation

Elaboration de monocouche et bicouches à base de trimethoxy-mercaptosilane sur le zinc

Sinapi, F., Mekhalif, Z. & Delhalle, J., 2003, Proceeding avec comité de lecture, International Surface Treatments Conference for Automotive Industry. p. 157-164 8 p.

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

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

Electronic and nonlinear optical properties of 2-methyl-4-nitroaniline clusters

Guillaume, M., Champagne, B., Castet, F. & Ducasse, L., 2003, Computational chemistry: reviews of current trends. Vol. 8. p. 81-130 50 p.

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