Photo of Jean-Marie ANDRE

Jean-Marie ANDRE

  • 4504 Citations
  • 36 h-Index
1968 …2016

Research output per year

If you made any changes in Pure these will be visible here soon.

Research Output

2016

An Introduction to the Electronic Structure of π-Conjugated Molecules and Polymers, and to the Concept of Electronic Bands

Brédas, J. L., Marder, S. R. & André, J. M., 1 Aug 2016, Basic Concepts. World Scientific Publishing Co Pte Ltd, Vol. 1. p. 1-18 18 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingForeword/postscript

2012

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction

Hubin, P. O., Jacquemin, D., Leherte, L., André, J. M., van Duin, A. C. T. & Vercauteren, D. P., 9 Aug 2012, In : Theoretical Chemistry Accounts. 131, 8, p. 1-11 11 p.

Research output: Contribution to journalArticle

Quantum chemistry, band structures and polymers

André, J. M., 1 Jan 2012, Theory and Applications in Computational Chemistry: The First Decade of the Second Millennium, International Congress TACC-2012. American institute of physics, Vol. 1456. p. 109-113 5 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

2011

Absorption Spectra of Azobenzenes Simulated with Time-Dependent Density Functional Theory

Jacquemin, D., Preat, J., Perpete, E., Vercauteren, D. P., André, J-M., Ciofini, I. & Adamo, C., 2011, In : International Journal of Quantum Chemistry. 111, p. 4224-4240 17 p.

Research output: Contribution to journalArticle

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

Confinement in Molecular Sieves: The Pioneering Physical Concepts

Lucas, A., Derycke, I., Lambin, P., Vigneron, J-P., Leherte, L., Elanany, M., Andre, J-M., Larin, A. & Vercauteren, D., 15 Jun 2009, In : Journal of Molecular Catalysis A: Chemical. 305, 1-2, p. 16-23 8 p.

Research output: Contribution to journalArticle

2008

Assessment of the Accuracy of TD-DFT Absorption Spectra: Substituted Benzenes

André, J-M., Jacquemin, D., Perpète, E., Vercauteren, D. & Wathelet, V., 2008, In : Coll. Czech. Chem. Comm.. 73, p. 898-908 11 p.

Research output: Contribution to journalArticle

Paramétrisation d'équations d'état par la mécanique quantique

Wathelet, V., Michaux, C., Fontaine, M. C., André, J-M., Jacquemin, D. & Perpète, E., 2008, Techniques de l'ingénieur: AF 6052. Paris: Techniques de l'ingénieur

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

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

On the Geometries and UV/Vis Spectra of Substituted Trans-Azobenzenes

Briquet, L., Vercauteren, D., André, J-M., Perpète, E. & Jacquemin, D., 2007, In : Chem. Phys. Lett.. 435, p. 257-262 6 p.

Research output: Contribution to journalArticle

Photochromic properties of dithienylazoles and other conjugated diarylethenes

Laurent, A., André, J-M., Perpète, E. & Jacquemin, D., 2007, In : Journal of Photochemistry and Photobiology A: Chemistry. 192, p. 211-219 9 p.

Research output: Contribution to journalArticle

Quantum chemistry and non-equilibrium thermodynamics: does chaos play a role in quantum chemical calculations ?

André, J-M., Roeland, M-C., Fripiat, J. & Lambert, C., 2007, Computation in modern science and engineering: proceedings of the international conference on computational methods in science and engineering. edited, T. E. & Simos, G. (eds.). Melville: American institute of physics, Vol. V.2, partA. p. 147-150 4 p.

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

Towards the understanding of the chromatic behaviour of triphenylmethane derivatives

Preat, J., Jacquemin, D., Wathelet, V., André, J-M. & Perpète, E., 2007, In : Chemical physics. 335, p. 177-186 10 p.

Research output: Contribution to journalArticle

2006

An ab initio study of the absorption spectra of indirubin, isoindigo, and related derivatives

Perpète, E., Preat, J., André, J-M. & Jacquemin, D., 2006, In : Journal of physical chemistry A. 110, p. 5629-5635 7 p.

Research output: Contribution to journalArticle

Assessment of PBEO for evaluating the absorption spectra of carbonyl molecules

Wathelet, V., Preat, J., Bouhy, M., Fontaine, M. C., Perpète, E., André, J-M. & Jacquemin, D., 2006, In : International Journal of Quantum Chemistry. 106, p. 1853-1859 7 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

Chimie mathématique

Andre, J-M., ANDRE, M-C. & Fripiat, J., Oct 2006, 167 p.

Research output: Book/Report/JournalScholarly edition

File

TD-DFT investigation of the UV spectra of pyranone derivatives

Preat, J., Jacquemin, D., Wathelet, V., André, J-M. & Perpète, E., 2006, In : Journal of physical chemistry A. 110, p. 8144-8150 7 p.

Research output: Contribution to journalArticle

Une introduction à la chimie quantique: work in progress

André, J-M. & Roeland, M-C., 2006, Namur: Facultés Universitaires Notre-Dame de la Paix . 117 p.

Research output: Book/Report/JournalBook

2005

Computational quantum chemistry on polymer chains: aspects of the last half century

André, J-M., 2005, Theory and applications of computational chemistry: the first forty years. Clifford, E., Gernot, D., Kwang, F., Kim, S. & Gustavo, E. (eds.). Amsterdam: Elsevier, p. 1011-1045 35 p.

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

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

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

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

Substitution effects on the visible spectra of 1,4-diNHPh-9,10-anthraquinones

Jacquemin, D., Preat, J., Wathelet, V., André, J-M. & Perpète, E., 2005, In : Chemical Physics Letters. 405, 4-6, p. 429-433 5 p.

Research output: Contribution to journalArticle

2004

Ab initio investigation of the structures and properties of polyaminoborane

Jacquemin, D., Perpète, E., Wathelet, V. & André, J-M., 2004, In : Journal of physical chemistry A. 108, p. 9616-9624 9 p.

Research output: Contribution to journalArticle

Chaos and chemistry: simple models to understand chaos in chemistry

André, J-M., 2004, Computational materials science. Leszczynski, J. (ed.). Amsterdam: Elsevier, Vol. 15. p. 1-29 29 p.

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

In silico chemistry: past, present and future

André, J-M., 2004, Fundamental world of quantum chemistry. Eds, E. J. & Brändas, E. S. (eds.). Dordrecht: Kluwer, Vol. 3. p. 3-21 19 p.

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

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

Second-order nonlinear optical coefficient of polyphosphazene-based materials: A theoretical study

Jacquemin, D., Quinet, O., Champagne, B. & André, J-M., 15 May 2004, In : The journal of chemical physics. 120, 19, p. 9401-9409 9 p.

Research output: Contribution to journalArticle

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

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

2003

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

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

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