• 4466 Citations
  • 36 h-Index
1968 …2016
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Research Output 1968 2016

1997

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

Computer-Aided Molecular Graphics for the Interpretation of Electronic Structure Calculations on Polymers

Paddeu, G., Mosley, D., André, J-M., Fripiat, J. & Vercauteren, D., 1995, Scientific Visualization 95. Scateni, R. (ed.). p. 79-91 13 p.

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

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

Model calculations of the first hyperpolarizability per unit cell of finite and infinite polymethineimine chains

Champagne, B., Jacquemin, D. & André, J-M., 1995, Nonlinear optical properties of organic materials VIII: 11-13 July 1995, San Diego, California. Gustaaf, R. (ed.). Washington: International society for optical engineering, Vol. 2527. p. 71-81 11 p.

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

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

Modern quantum mechanical techniques and computations on the electronic structure of polymers

André, J-M., Champagne, B., Delhalle, J., Fripiat, J. & Mosley, D., 1994, High-Performance Computing and Networking. Gentzsch, W. & Harms, U. (eds.). p. 183-188 6 p.

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

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

Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers

Champagne, B., Mosley, D., Fripiat, J. & André, J-M., 1993, Nonlinear optical properties of organic materials V. David, J. (ed.). Bellingham (Wash): Society of photo-optical instrumentation engineers, Vol. 1775. p. 236-247 12 p.

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

Introduction

André, J. M., Vercauteren, D. P. & Vigneron, J. P., 1993, In : International Journal of Quantum Chemistry. 45, 6, p. 489-490 2 p.

Research output: Contribution to journalEditorial

LCAO Band Structure Calculations for Polymers

André, J-M., Mosley, D., Champagne, B., Delhalle, J., Fripiat, J., Bredas, J-L., Vanderveken, D. & Vercauteren, D., 1993, Methods and Techniques in Computational Chemistry: METECC-94. Clementi, E. (ed.). Vol. B. p. 423-480 58 p.

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

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

LCAO Ab Initio Band Structure Calculations for Polymers

André, J-M., Bredas, J-L., Delhalle, J., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1991, Modern Techniques in Computational Chemistry: MOTECC-91. Clementi, E. (ed.). p. 793-831 39 p.

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