• 4481 Citations
  • 36 h-Index
1968 …2016
If you made any changes in Pure these will be visible here soon.

Research Output 1968 2016

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

Electronic structure
Polymers
Molecules
Band structure
Electrons
2012
Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality
Excited states
Electronic properties
Density functional theory
Coloring Agents
solar cells

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

incentives
photovoltaic cells
quantum chemistry
light emitting diodes
polymers
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

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

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

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
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

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

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

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