• 4468 Citations
  • 36 h-Index
1968 …2016
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Research Output 1968 2016

1991

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

Zeolites
Molecular dynamics
Molecules
Water
Adsorbates

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

Zeolites
Molecular dynamics
molecular dynamics
Water
Computer simulation

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

Zeolites
Molecular Dynamics Simulation
Molecular dynamics
Water
Computer simulation

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

Delocalization of the acid function in molecular sieves

Derouane, E., Fripiat, J. & André, J-M., 1990, In : Zeolites. 10, p. 221-222 2 p.

Research output: Contribution to journalArticle

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

Polyenes
oligomers
Oligomers
Polymers
polymers

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

1989

Ab initio calculations of the static electric polarizability of infinite polymer chains

BARBIER, N. V., Delhalle, J. & André, J-M., 1989, In : J. Mol. Struct.. 188, p. 299-312 14 p.

Research output: Contribution to journalArticle

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

Molecular dynamics
Time varying systems
Computer simulation
Water
Electrostatics
Zeolites
zeolites
dynamical systems
Molecular dynamics
Dynamical systems

Electronic structure and nonlinear optical properties of aromatic polymers and their derivatives

Bredas, J-L., DORY, N. V., THEMANS, N. V., Delhalle, J. & André, J-M., 1989, In : Synthetic Metals . 28, p. 533-542 10 p.

Research output: Contribution to journalArticle

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

Electronic structure of segmented polyacetylene : influence of a random distribution of sp3 defects and soliton wavefunction characteristics

HENNICO, N. V., Delhalle, J., André, J-M., TOUSAINT, N. V. & Bredas, J-L., 1989, In : Synthetic Metals . 28, p. D259-D265

Research output: Contribution to journalArticle

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

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

1988
Muscimol
zwitterions
GABA-A Receptors
gamma-Aminobutyric Acid
Stabilization

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

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

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 dynamics
diffusion coefficient
molecular dynamics
Molecules
Water

Electronic and nonlinear optical properties of polyarylene vinylenes and related conjugated systems

Bredas, J-L., DORY, N. V., THEMANS, N. V., Delhalle, J. & André, J-M., 1988, In : SPIE Proceedings. 971, p. 42-50 9 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

Zeolites
Water
water
simulation
interactions

On the restricted Hartree-Fock description of oligomer chains with expected metallic character

André, J-M., Delhalle, J., Fripiat, J., Hennico, G., Calais, J-L. & Piela, L., 1988, In : Journal of molecular structure (Theochem). 179, p. 393-406 14 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

Theoretical design of polymeric materials for nonlinear optics

DORY, N. V., BODART, N. V., Delhalle, J., André, J-M. & Bredas, J-L., 1988, Nonlinear optical properties of polymers. Heeger, A. J., Orenstein, J. & Ulrich, J. A. (eds.). Vol. 109. p. 239-250 12 p.

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

Théorie quantique des polymères et objectifs industriels

André, J-M., Bredas, J-L. & Delhalle, J., 1988, In : Nouvelles des Sciences et des Technologies. 6, p. 41-46 6 p.

Research output: Contribution to journalArticle

1987

Band structure of YBa2Cu3O7 in relation with the oxygen vacancy distribution

Orti, E., Lambin, P., Brédas, J-L., Vigneron, J-P., Derouane, E., Lucas, A. & André, J-M., 1987, In : Solid State Communications. 64, p. 313-316 4 p.

Research output: Contribution to journalArticle

Density of electronic states of regular and disordered model chains of acetylene-carbon monoxides copolymers

HENNICO, N. V., Delhalle, J., André, J-M., SEEL, N. V. & LADIK, N. V., 1987, In : Solid State Commun. 64, p. 1257-1260 4 p.

Research output: Contribution to journalArticle

Electronic structure of conducting polymers from heteroatomic bicyclic compounds

LAZZARONI, R., DE PRYCK, N. V., DEBAISIEUX, N. V., Riga, J., Verbist, J., Bredas, J-L., Delhalle, J. & André, J-M., 1987, In : Synth. Met.. 21, p. 189-196 8 p.

Research output: Contribution to journalArticle

Electronic structure of sulfur-containing conducting polymers

Riga, J., Snauwaert, P., De Prijck, A., Lazzaroni, R., Boutique, J-P., Verbist, J., Brédas, J-L. & Andre, J-M., 1987, In : Synthetic Metals. 21, p. 223

Research output: Contribution to journalArticle