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

2001

Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

Jacquemin, D., Beljonne, D., Champagne, B., Geskin, V., Brédas, J. L. & André, J-M., 8 Oct 2001, In : The journal of chemical physics. 115, 14, p. 6766-6774 9 p.

Research output: Contribution to journalArticle

Chain length
Oligomers
Tensors
Polarization
oligomers

Intervalence Transition in Triarylamine Mixed-valence Systems: A Time Dependent Density Functional Theory Study

Coropceanu, V., Malagoli, M., André, J-M. & Brédas, JL., 2001, In : Journal of chemical physics. 115, p. 10409-10416 8 p.

Research output: Contribution to journalArticle

Aromatic polymers
Ladders
ladders
strip
Energy gap
Aromatic polymers
Molecular orbitals
strip
molecular orbitals
Excitation energy

Roger Bastin, architecte, 1913-1986

Lanotte, A. (ed.), André, J-M. & Denis, J., 2001, Sprimont: Mardaga. 160 p.

Research output: Book/Report/JournalBook

2000

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

Méthodes mathématiques appliquées à la chimie

Nguyen, V. H., Delhalle, J. & Andre, J-M., 2000, 184 p.

Research output: Book/Report/JournalScholarly edition

File

Une introduction à la théorie du chaos déterministe appliquée à la chimie

André, J-M., 2000, In : Chimie nouvelle. 18, 71, p. 3151-3160 10 p.

Research output: Contribution to journalArticle

1999

Ab initio polarizability and first hyperpolarizability of a push-pull polyene in the sum-over-states CI singles scheme

Champagne, B., Mosley, D. H., André, J-M., Spassova, M., Monev, V. & Kanev, I., 1999, In : Comptes rendus de l'Académie bulgare des sciences. 50, 6, p. 79-82 4 p.

Research output: Contribution to journalArticle

Asymmetric unit cell polymers with large first hyperpolarizabilities

Jacquemin, D., Champagne, B. & André, J-M., 1 May 1999, In : Synthetic Metals . 101, 1, p. 490-491 2 p.

Research output: Contribution to journalArticle

Polymers
Quantum chemistry
Electron correlations
polymers
alternations

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

Le chaos déterministe joue-t-il un rôle en chimie ?

André, J-M., 1999, In : Bulletin de la Classe des Sciences. X, 7-12, p. 463-478 16 p.

Research output: Contribution to journalArticle

Long-range effects in optimizing the geometry of stereoregular polymers. I. Formalism

Jacquemin, D., André, J-M. & Champagne, B., 22 Sep 1999, In : The journal of chemical physics. 111, 12, p. 5306-5323 18 p.

Research output: Contribution to journalArticle

Polymers
formalism
Derivatives
Geometry
polymers
Hydrofluoric Acid
hydrofluoric acid
Polymers
optimization
Geometry

Nonlinear optical hyperpolarizabilities and electronic properties of oligomers and polymers: the polyene story, from dyes to conducting and NLO systems

André, J-M. & Champagne, B., 1999, Conjugated oligomers, polymers, and dendrimers: from polyacetylene to DNA: proceedings of the fourth Francqui colloquium, 21-23 October 1998, Brussels. Jean-Luc, B. (ed.). Bruxelles: De Boeck Université, p. 349-394 46 p.

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

Towards the Calculations of Polarizabilities of Stereoregular Polymers

Champagne, B., Mosley, D. H., Fripiat, J. G. & André, J-M., 1 Dec 1999, In : Advances in Quantum Chemistry. 35, C, p. 95-110 16 p.

Research output: Contribution to journalArticle

1998

Ab initio band structure of polymethineimine isomers

Jacquemin, D., Champagne, B. & André, J-M., 15 Jan 1998, In : The journal of chemical physics. 108, 3, p. 1023-1030 8 p.

Research output: Contribution to journalArticle

Isomers
Band structure
isomers
Orbital calculations
Geometry
Molecules
Agglomeration
merocyanine

Dimerization versus complexation of triethylaluminum and diethylaluminum chloride: An ab initio determination of structures, energies of formation, and vibrational spectra

Champagne, B., Mosley, D. H., Fripiat, J. G., André, J-M., Bernard, A., Bettonville, S., François, P. & Momtaz, A., 28 Nov 1998, In : Journal of Molecular Structure: THEOCHEM. 454, 2-3, p. 149-159 11 p.

Research output: Contribution to journalArticle

Dimerization
Vibrational spectra
energy of formation
dimerization
Complexation

Double harmonic vibrational second hyperpolarizabilities of polyyne chains

Perpète, É. A., Champagne, B., André, J-M. & Kirtman, B., 19 Feb 1998, In : Journal of Molecular Structure: THEOCHEM. 425, 1-2, p. 115-122 8 p.

Research output: Contribution to journalArticle

Polyacetylenes
Electron correlations
Chain length
Dimers
Electrons

Møller-Plesset evaluation of the static first hyperpolarizability of polymethineimine

Jacquemin, D., Champagne, B. & André, J-M., 20 Feb 1998, In : Chemical Physics Letters. 284, 1-2, p. 24-30 7 p.

Research output: Contribution to journalArticle

Electron correlations
evaluation
Electron-electron interactions
electrons
Chain length
Polysilanes
polysilanes
expansion
coefficients
conjugation

Qu'arrivera-t-il à la chimie du siècle prochain?

André, J-M., 1998, In : Réflexions (La Revue de l'Institut Emile Vandervelde). 26, p. 18-19 2 p.

Research output: Contribution to journalArticle

Electron correlations
oligomers
Oligomers
Electrons
Nitrogen
Polysilanes
polysilanes
harmonic oscillators
electronics
Infrared radiation

Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Wathelet, V., Champagne, B., Mosley, D. H., Perpète, É. A. & André, J-M., 19 Feb 1998, In : Journal of Molecular Structure: THEOCHEM. 425, 1-2, p. 95-100 6 p.

Research output: Contribution to journalArticle

Vibrational spectra
Molecular Dynamics Simulation
Molecular dynamics
plane waves
Railroad cars
1997
Chain length
oligomers
Oligomers
Hartree approximation
Polyenes

Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

Champagne, B., Perpète, É. A., André, J-M. & Kirtman, B., 15 Mar 1997, In : Synthetic Metals . 85, 1-3, p. 1047-1050 4 p.

Research output: Contribution to journalArticle

Polyacetylenes
polyacetylene
Chain length
Oligomers
oligomers

Cluster size effects in models of the active site for stereospecific heterogeneous Ziegler-Natta polymerization

Mosley, D. H., Denil, C., Champagne, B. & André, J-M., 23 May 1997, In : Journal of Molecular Catalysis A: Chemical. 119, 1-3, p. 235-244 10 p.

Research output: Contribution to journalArticle

polymerization
Polymerization
Alkenes
orbitals
alkenes
Polyacetylenes
Polyenes
Electron correlations
Geometry
geometry
Flavins
Flavoproteins
Electronic properties
reactivity
Protonation

Exploring aspects of computational chemistry: concepts

André, J-M., Mosley, D. H., Roeland, M-C., Champagne, B., Clementi, E., Fripiat, J., Leherte, L., Pisani, L., Vercauteren, D. P. & Vracko, M., 1997, Namur: Presses universitaires de Namur. 237 p. (Sciences de la matière)

Research output: Book/Report/JournalBook

Exploring aspects of computational chemistry: exercises

André, J-M., Mosley, D. H., Roeland, M-C., Champagne, B., Clementi, E., Fripiat, J., Leherte, L., Pisani, L., Vercauteren, D. P. & Vracko, M., 1997, Namur: Presses universitaires de Namur. 416 p. (Sciences de la matière)

Research output: Book/Report/JournalBook

Polysilanes
Conformations
polysilanes
Chain length
electronics