• 4487 Citations
  • 36 h-Index
1968 …2016
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Research Output 1968 2016

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Article
2012
Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality
Excited states
Electronic properties
Density functional theory
Coloring Agents
solar cells
2009

An Ab initio simulation of the UV/visible spectra of N-benzylideneaniline dyes

Jacquemin, D., Adèle, L., Perpete, E. & André, J-M., 2009, In : International Journal of Quantum Chemistry. 109, 15, p. 3506-3515

Research output: Contribution to journalArticle

Zeolites
Molecular sieves
absorbents
sieves
Sieves
2007

A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities

Medved, M., Stachova, M., Jacquemin, D., André, J-M. & Perpète, E., 2007, In : Journal of molecular structure: Teochem. 847, p. 39-46 8 p.

Research output: Contribution to journalArticle

Hemi-indigo photochroms: a theoretical investigation

Laurent, A., André, J-M., Perpète, E. & Jacquemin, D., 2007, In : Chemical Physics Letters. 436, 1-3, p. 84-88 5 p.

Research output: Contribution to journalArticle

Assessment of several hybrid DFT functionals for the evaluation of bond lenght alternation of increasingly long oligomers

Jacquemin, D., Femenias, A., Chermette, H., Ciofini, I., Adamo, C., André, J-M. & Perpète, E., 2006, In : Journal of physical chemistry A. 110, p. 5952-5959 8 p.

Research output: Contribution to journalArticle

2005

Mixed electric-magnetic second-order nonlinear optical response of helicenes

Botek, E., André, J-M., Champagne, B., Verbiest, T. & Persoons, A., 15 Jun 2005, In : The journal of chemical physics. 122, 23, 234713.

Research output: Contribution to journalArticle

Substitution reactions
Tuning
Molecules
electric dipoles
helicenes

Nonlinear optical properties of spincoated films of chiral polythiophenes

Verbiest, T., Sioncke, S., Koeckelberghs, G., Samyn, C., Persoons, A., Botek, E., André, J-M. & Champagne, B., 7 Mar 2005, In : Chemical Physics Letters. 404, 1-3, p. 112-115 4 p.

Research output: Contribution to journalArticle

Harmonic generation
magnetic dipoles
electric dipoles
harmonic generations
Optical properties

Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers

Jacquemin, D., Femenias, A., Chermette, H., André, J-M. & Perpète, E., 2005, In : Journal of Physical Chemistry. A 109, p. 5734-5741 8 p.

Research output: Contribution to journalArticle

Mixed Electric-Magnetic Second Order Response of Helicenes

Botek, E., Andre, J-M., Champagne, B., Verbiest, T. & Persoons, A., 2004, In : Lecture series on computer and comptational sciences. 1, p. 769-770 2 p.

Research output: Contribution to journalArticle

oligomers
silicon dioxide
nitrogen
coefficients
Chain length

Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses

Champagne, B., André, J-M., Botek, E., Licandro, E., Maiorana, S., Bossi, A., Clays, K. & Persoons, A., 20 Sep 2004, In : ChemPhysChem. 5, 9, p. 1438-1442 5 p.

Research output: Contribution to journalArticle

tetrathia(7)-helicene
helicenes

Theoretical investigation of substituted anthraquinone dyes

Jacquemin, D., Preat, J., Charlot, M., Wathelet, V., André, J-M. & Perpète, E., 2004, In : Journal of chemical physics. 121, 4, p. 1736-1743 8 p.

Research output: Contribution to journalArticle

Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene

Jacquemin, D., Perpète, E. & André, J-M., 2004, In : Journal of chemical physics. 120, 21, p. 10317-10327 11 p.

Research output: Contribution to journalArticle

Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes

Botek, E., Champagne, B., Turki, M. & Andre, J-M., 22 Jan 2004, In : The journal of chemical physics. 120, 4, p. 2042-2048 7 p.

Research output: Contribution to journalArticle

Hamiltonians
Dipole moment
Optical properties
optical properties
helices
2003
modulus of elasticity
Polymers
Elastic moduli
Derivatives
space density

Analytic ab initio determination of the IR intensities in stereoregular polymers

Jacquemin, D., André, J-M. & Champagne, B., 1 Mar 2003, In : The journal of chemical physics. 118, 9, p. 3956-3965 10 p.

Research output: Contribution to journalArticle

Dipole moment
Carbon Monoxide
oligomers
Oligomers
Polymers

Chimie in silico, passé, présent et futur

André, J-M., 2003, In : Chimie nouvelle. 21, 82, p. 66-72 7 p.

Research output: Contribution to journalArticle

Copolymerization effects upon the second-order NLO responses of polyacetylene/polymethineimine

Jacquemin, D., Champagne, B. & André, J-M., 3 Jun 2003, In : Macromolecules. 36, 11, p. 3980-3985 6 p.

Research output: Contribution to journalArticle

Polyacetylenes
Copolymerization
Copolymers
Nonlinear optics
Chemical analysis

The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers

Coropceanu, V., André, J-M., Malagoli, M. & Brédas, J-L., 2003, In : Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 110, p. 59-69 11 p.

Research output: Contribution to journalArticle

2002

Ab Initio Investigations of Polymethineimine Chains for Nonlinear Optics

Jacquemin, D., Perpète, E., Champagne, B., André, J-M. & Kirtman, B., 2002, In : Recent Res. Devel. Phys. Chem.. 6, p. 145-165 21 p.

Research output: Contribution to journalArticle

Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study

Coropceanu, V., Malagoli, M., André, J-M. & Bredas, J-L., 2002, In : Journal of the American Chemical Society. 124, p. 10519-10530 12 p.

Research output: Contribution to journalArticle

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems

Jacquemin, D., Champagne, B., André, J-M., Deumens, E. & Öhrn, Y., 30 Nov 2002, In : Journal of Computational Chemistry. 23, 15, p. 1430-1444 15 p.

Research output: Contribution to journalArticle

Band Structure
Density Matrix
Band structure
Cell
Electrons
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
2000

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

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