• 4467 Citations
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1968 …2016
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Research Output 1968 2016

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Article
1993

Special Issue - Proceedings of the 1992 Namur SCF Conference 1.

André, J-M., Vercauteren, D. & Vigneron, J-P., 1993, In : Internat. J. Quantum Chem.. 45, p. 489-490 2 p.

Research output: Contribution to journalArticle

The convergence of the direct lattice sums in the random phase approximation method applied to periodic infinite systems

Champagne, B., Mosley, D. H. & André, J-M., 23 Jul 1993, In : Chemical Physics Letters. 210, 1-3, p. 232-242 11 p.

Research output: Contribution to journalArticle

Hydrogen
Polymers
orbitals
Crystals
Electrons

Attempts to calculate the electron affinity of arylonitrile

MALOTEAU, N. V., MOSLEY, N. V., André, J-M., Delhalle, J. & PICKUP, N. V., 1992, In : Internat. J. Quantum. Chem. Symp.. 26, p. 563-573 11 p.

Research output: Contribution to journalArticle

Polysilanes
polysilanes
Polyethylene
polyethylenes
Polymers

Electronic characterization of all-trans polyethylene

Champagne, B., Fripiat, J. & André, J-M., 1992, In : Physicalia Magazine. 14, 2, p. 123-153 31 p.

Research output: Contribution to journalArticle

Polyacetylenes
polyacetylene
Electrons
approximation
electrons

Structure and Molecular Modeling of GABAA Receptor Antagonists

Rognan, D., Boulanger, T., Hoffmann, R., Vercauteren, D., André, J-M., Durant, F. & Wermuth, C-G., 1992, In : J. Med. Chem.. 35, p. 1969-1977 9 p.

Research output: Contribution to journalArticle

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

Molecular dynamics
molecular dynamics
Water
Computer simulation
water

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
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
1990

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

Polyenes
oligomers
Oligomers
Polymers
polymers
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

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 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

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

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

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

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

Relationship between oxygen stoichiometry and crystal structure in YBa2Cu3O7 precursors to high-Tc superconducting materials

Derouane, E., Gabelica, Z., Brédas, J-L., André, J-M., Lambin, P., Lucas, A. & Vigneron, J-P., 1987, In : Solid State Communications. 64, p. 1061-1068 8 p.

Research output: Contribution to journalArticle

Equilibrium geometry and longitudinal electric polarizability of allene, diallene, and triallene : an ab initio study

Delhalle, J., BODART, N. V., DORY, N. V., André, J-M. & ZYSS, N. V., 1986, In : Int. J. Quantum Chem.. S19, p. 313-321 9 p.

Research output: Contribution to journalArticle

1985

A nonempirical molecular orbital study of the siting and pairing of aluminium in ferrierite

Fripiat, J., Galet, P., Delhalle, J., André, J-M., B.Nagy, J. & Derouane, E., 1985, In : Journal of physical chemistry A. 89, p. 1932-1937 6 p.

Research output: Contribution to journalArticle