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Research Output

1987

Monte Carlo simulations of water with Ferrierite

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., Oct 1987.

Research output: Contribution to conferencePoster

Monte Carlo simulations of water with Ferrierite

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., Sep 1987.

Research output: Contribution to conferencePoster

1988

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

Leherte, L., Derouane, E. G., Andre, J-M., Lie, G. C., Swamy, K. N. & Clementi, E., 1 Apr 1988, In : Chemical Physics Letters. 145, 3, p. 237-241 5 p.

Research output: Contribution to journalArticle

Molecular interactions with a zeolitic framework

Leherte, L., Vercauteren, D., Derouane, E. & Andre, J-M., Oct 1988.

Research output: Contribution to conferencePoster

Monte Carlo simulations of water interaction with a ferrierite type zeolite structure

Leherte, L., Vercauteren, D. P., Derouane, E. G. & Andre, J-M., 1 Jan 1988, In : Studies in surface science and catalysis. 37, C, p. 293-300 8 p.

Research output: Contribution to journalArticle

Simulation of molecular interactions with a zeolitic framework

Leherte, L., Vercauteren, D., Fripiat, J., Derouane, E. & Andre, J-M., Jun 1988.

Research output: Contribution to conferencePoster

1989

Behavior of water molecules inside Ferrierite by a Molecular Dynamics simulation

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., May 1989.

Research output: Contribution to conferencePoster

On the origin of an external surface barrier to sorption in microporous solids: Reply to F. Vigné-Maeder

Derouane, E. G., Leherte, L., Vercauteren, D. P., Lucas, A. A. & Andre, J-M., 1 Sep 1989, In : Journal of Catalysis. 119, 1, p. 266-268 3 p.

Research output: Contribution to journalArticle

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

1991

General discussion

Walton, J. P. R. B., Goodbody, S. J., Watanabe, K., MacGowan, D., Catlow, C. R. A., Suffritti, G. B., Demontis, P., Klein, M. L., Leherte, L., Demi, T., Nicholson, D., Yarwood, J., Kärger, J., Rowlinson, J. S., Noble, R. D., Tildesley, D. J., MacElroy, J. M. D., Lynden-Bell, R. M., Vessal, B., Ugliengo, P. & 3 others, Morantz, D. J., Petropoulos, J. H. & Gubbins, K. E., 1 Jan 1991, In : Journal of the Chemical Society, Faraday Transactions. 87, 13, p. 1997-2010 14 p.

Research output: Contribution to journalArticle

Molecular dynamics studies of sorbates in zeolites: water in ferrierite

Leherte, L., Andre, J-M., Derouane, E. G. & Vercauteren, D., 12 Sep 1991, In : Catalysis Today. 10, p. 177-200 24 p.

Research output: Contribution to journalArticle

Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

Leherte, L., Andre, J-M., Derouane, E. G. & Vercauteren, D. P., 1 Jan 1991, In : Computers and Chemistry. 15, 3, p. 273-285 13 p.

Research output: Contribution to journalArticle

1992

On the topological analysis of protein electron density maps

Leherte, L., Fortier, S. & Glasgow, J., Aug 1992.

Research output: Contribution to conferencePoster

On the Topological Analysis of Protein Electron Density Maps

Leherte, L., Fortier, S. & Glasgow, J., 1992, In : Proceedings of the American crystallography Association Meeting. 20, p. 105-105

Research output: Contribution to journalMeeting abstract

What Does Zeolitic Water Look Like? Modelization by Molecular Dynamics Simulations

Leherte, L., Andre, J-M., Derouane, E. G. & Vercauteren, D. P., 1992, In : Internat. J. Quantum Chem.. 42, 5, p. 1291-1326 36 p.

Research output: Contribution to journalArticle

1993

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

Molecular Scene Analysis: The Integration of Direct Methods and Artificial Intelligence Strategies for Solving Protein Crystal Structures

Fortier, S., Castleden, I., Gasgow, J., Conklin, D., Walmsley, C., Leherte, L. & Allen, F., 1993, In : Acta Cryst. D. 49, p. 168-178 11 p.

Research output: Contribution to journalArticle

1994

Computerised structural analysis of zeolitic networks: Conceptualisation of a zeolite scene through graphs comparison

Latour, T., Leherte, L., Vercauteren, D. & Derouane, E. G., 1 Oct 1994, In : J. Comput.-Aided Materials Design . 1, p. 265-284 20 p.

Research output: Contribution to journalArticle

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

Molecular scene analysis: Application of a topological approach to the automated interpretation of protein electron-density maps

Leherte, L., Fortier, S., Glasgow, J. & Allen, F. H., 1 Jan 1994, In : Acta crystallographica. Section D. Biological crystallography. 50, 2, p. 155-166 12 p.

Research output: Contribution to journalArticle

1995

Computational study of the diffusion of butene sorbed in H-Ferrierite

Jousse, F., Leherte, L. & Vercauteren, D., Oct 1995.

Research output: Contribution to conferencePoster

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

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

Storing, retrieving, and analyzing experimental catalyticdata with the help of artificial intelligence methods

Prevoo, H., Leherte, L., Vercauteren, D., Körting, E. & Derouane, E. G., 1 Jan 1995, In : Studies in surface science and catalysis. 94, p. 525-535 11 p.

Research output: Contribution to journalArticle

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., Fortier, S., Glasgow, J. & Vercauteren, D., Jul 1995.

Research output: Contribution to conferencePoster

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

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

Molecular mechanical investigation of the energetics of butene sorbed in H-ferrierite

Jousse, F., Leherte, L. & Vercauteren, D. P., 1 Jan 1996, In : Molecular Simulation. 17, p. 175-196 22 p.

Research output: Contribution to journalArticle

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

1997

Analysis of MD trajectories as a jump diffusion process: Butene isomers in zeolite types TON and MEL

Jousse, F., Leherte, L. & Vercauteren, D., 12 Jun 1997, In : Journal of physical chemistry B. 101, p. 4717-4732 16 p.

Research output: Contribution to journalArticle

Analysis of Three-Dimensional Protein Images

Leherte, L., Glasgow, J., Baxter, K., Steeg, E. & Fortier, S., 1997, In : Journal of Artificial Intelligence Research. 7, p. 125-159 35 p.

Research output: Contribution to journalArticle

Critical-point analysis in protein electron-density map interpretation

Fortier, S., Chiverton, A., Glasgow, J. & Leherte, L., 1 Jan 1997, In : Methods in Enzymology. 277, p. 131-157 27 p.

Research output: Contribution to journalArticle