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1968 …2016
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Research Output 1968 2016

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Article
1999

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
Polysilanes
Conformations
polysilanes
Chain length
electronics

Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics

Wathelet, V., Champagne, B., Mosley, D. H., André, J-M. & Massidda, S., 5 Sep 1997, In : Chemical Physics Letters. 275, 5-6, p. 506-512 7 p.

Research output: Contribution to journalArticle

Vibrational spectra
diatomic molecules
Molecular dynamics
plane waves
Railroad cars
1996

Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models

Champagne, B., André, J-M. & Öhrn, Y., 5 Mar 1996, In : International Journal of Quantum Chemistry. 57, 5, p. 811-821 11 p.

Research output: Contribution to journalArticle

Excitation energy
Extrapolation
Hydrogen
Poles
Polymers
Electronic properties
Torsional stress
torsion
Ionization potential
polypyrroles

Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains

Champagne, B., Vanderhoeven, H., Perpète, É. A. & André, J-M., 19 Jan 1996, In : Chemical Physics Letters. 248, 5-6, p. 301-308 8 p.

Research output: Contribution to journalArticle

Polyacetylenes
nuclear relaxation
polyacetylene
Tensors
curvature

Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups

Jacquemin, D., Champagne, B. & André, J-M., 30 Jun 1996, In : Synthetic Metals. 80, 2, p. 205-210 6 p.

Research output: Contribution to journalArticle

Polyacetylenes
polyacetylene
Chain length
electronics
cells

Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains

Jacquemin, D., Champagne, B., André, J-M. & Kirtman, B., 15 Dec 1996, In : Chemical Physics Letters. 213, 1-3, p. 217-228 12 p.

Research output: Contribution to journalArticle

Chain length
Carrier concentration
alternations
cells
asymmetry

Promoting collective modes in solids

Lambin, P., Vigneron, J-P. & André, J-M., 1996, In : Physicalia Mag.. 18, p. 167-171 5 p.

Research output: Contribution to journalArticle

field theory (physics)
formalism
evaluation
carbon

RHF ab initio electronic and molecular structures of a (-Be2-)∞ chain

Flamant, I., Mosley, D., Delhalle, J., André, J-M. & Fripiat, J., 1996, In : International Journal of Quantum Chemistry. 57, p. 871-879 9 p.

Research output: Contribution to journalArticle

Polyacetylenes
polyacetylene
Polymers
Optical properties
Polysilanes
1995
Electron correlations
electric dipoles
configuration interaction
Hydrogen
dissociation

Density functional study of the static longitudinal polarizability of model polymeric chains

Mosley, D. H., Champagne, B. & André, JM. M., 1 Jan 1995, In : International Journal of Quantum Chemistry. 56, 29 S, p. 117-130 14 p.

Research output: Contribution to journalArticle

Electron correlations
alternations
Bond length
functionals
Hydrogen

Electron-correlation effects on the static longitudinal polarizability of polymeric chains

Champagne, B., Mosley, D. H., Vracko, M. & André, J-M., 1 Dec 1995, In : Physical Review A - Atomic, Molecular, and Optical Physics. 52, 1, p. 178-188 11 p.

Research output: Contribution to journalArticle

electrons
excitation
substitutes
estimates
valence
alternations
electrons
substitutes
charge coupled devices
hydrogen

Many-body Green's function study of the valence band formation of polyoxymethylene

Deleuze, M., Delhalle, J., Mosley, D. & André, J-M., 1995, In : Physica Scripta. 51, p. 111-125 15 p.

Research output: Contribution to journalArticle

Polyacetylenes
polyacetylene
Molecular orbitals
molecular orbitals
Electrons

Static vibrational polarizability of all-trans polyethylene and polysilane

Champagne, B., Perpète, É., André, J-M. & Kirtman, B., 1 Dec 1995, In : Journal of the Chemical Society, Faraday Transactions. 91, 11, p. 1641-1646 6 p.

Research output: Contribution to journalArticle

Polysilanes
polysilanes
Polyethylene
polyethylenes
conjugation

Study of excited states of polyethylene in the Hartree-Fock, Tamm-Dancoff, and random-phase approximations

Vračko, M., Champagne, B., Mosley, D. H. & André, J-M., 1 Dec 1995, In : The journal of chemical physics. 102, 17, p. 6831-6836 6 p.

Research output: Contribution to journalArticle

Polyethylene
Excited states
polyethylenes
Hartree approximation
Electron-electron interactions

Ab initio quantum chemical calculations of polarizabilities of polymeric systems

Champagne, B., Fripiat, J. & André, J-M., 1994, In : Nonlinear optics. 6, p. 229-261 33 p.

Research output: Contribution to journalArticle

Conformational analyses of the polymorphism of triglycerides

Culot, C., Durant, F., Mosley, D., André, J-M. & Vercauteren, D., 1994, In : Internat. J. Quantum Chem., Quantum Biol. Symp.. 52, 21 S, p. 57-77 21 p.

Research output: Contribution to journalArticle

polymorphism
Polymorphism
Triglycerides
membranes
acids

Dependence of the electronic structure on the chain geometry in stereoregular polypropylene : an exploratory theoretical study

Flamant, I., Mosley, D., Deleuze, V., André, J-M. & Delhalle, J., 1994, In : Internat. J. Quantum. Chem. Symp.. 28, p. 469-480 12 p.

Research output: Contribution to journalArticle

Theoretical ab initio investigation of the dipole polarizabilities of oligothiophenes and polythiophene

Champagne, B., Mosley, D. H. & André, J. M., 1 Dec 1994, In : The journal of chemical physics. 100, 3, p. 2034-2043 10 p.

Research output: Contribution to journalArticle

Polyacetylenes
Thiophenes
polyacetylene
thiophenes
Polysilanes

Vibrational polarizability of polyacetylene chains

Champagne, B., Perpète, E. A. & André, J-M., 1 Dec 1994, In : The journal of chemical physics. 101, 12, p. 10796-10807 12 p.

Research output: Contribution to journalArticle

Polyacetylenes
polyacetylene
Chain length
Hamiltonians
Electron correlations
1993
Polyacetylenes
polyacetylene
Extrapolation
extrapolation
Bond length