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Membre du personnel

Benoît CHAMPAGNE

Publications (306)

Livres

1997
Exploring aspects of computational chemistry: exercises
Jean-Marie ANDRÉ, David H. MOSLEY, Marie-Claude ANDRÉ, Benoît CHAMPAGNE, Enrico CLEMENTI, Joseph FRIPIAT, Laurence LEHERTE, Lorenzo PISANI, Daniel VERCAUTEREN, Marjan VRACKO
1997
Exploring aspects of computational chemistry: concepts
Jean-Marie ANDRÉ, David H. MOSLEY, Marie-Claude ANDRÉ, Benoît CHAMPAGNE, Enrico CLEMENTI, Joseph FRIPIAT, Laurence LEHERTE, Lorenzo PISANI, Daniel VERCAUTEREN, Marjan VRACKO

Contributions à des ouvrages collectifs

2007
First-order ZPVA correction to first hyperpolarizabilities of mono-substituted benzene molecules, in Atoms, molecules and clusters in electric fields: theoretical approaches to the calculation of electric polarizability, collection Series in computational, numerical and mathematical methods in sciences and engineering, volume 1, pp. 33-45
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN
2007
Second hyperpolarizabilities (γ) of 1,3-dipole systems: diradical character dependence of γ, in Computational methods in science and engineering : theory and computation : old problems and new challenges, lectures presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu, Greece, 25-, pp. 102-105
Masayoshi NAKANO, Ryohei KISHI, Akihito TAKEBE, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2007
Computing oscillator strengths and related properties, in Computational methods in science and engineering : theory and computation : old problems and new challenges, lectures presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu, Greece, 25-, pp. 167-170
Benoît CHAMPAGNE
2007
Multi-scale simulations for materials and life sciences, in Computational methods in science and engineering : theory and computation : old problems and new challenges, lectures presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu, Greece, 25-, pp. 350-378
Frédéric CASTET, Benoît CHAMPAGNE, Masayoshi NAKANO, Hideaki TAKAHASHI
2006
Nonlinear optical properties of chiral liquids: electric-dipolar pseudoscalars in nonlinear optics, in Non-linear optical properties of matter: from molecules to condensed phases, collection Challenges and advances in computational chemistry and physics, volume 1, pp. 359-381
Peer FISCHER, Benoît CHAMPAGNE
2005
Ab initio polymer quantum theory, in Molecular simulation methods for predicting polymer properties, pp. 1-46
Benoît CHAMPAGNE
2003
Calculations of nonlinear optical properties for the solid state, in Advances in chemical physics, collection Advances in chemical physics, volume 126, pp. 41-92
Benoît CHAMPAGNE, David BISHOP
2003
Electronic and nonlinear optical properties of 2-methyl-4-nitroaniline clusters, in Computational chemistry: reviews of current trends, volume 8, pp. 81-130
Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE
2001
Theoretical approach to the design of organic molecular and polymeric nonlinear optical materials, in Handbook of advanced electronic and photonic materials and devices. 9: Nonlinear optical materials, pp. 63-126
Benoît CHAMPAGNE, Bernard KIRTMAN
2001
Vibrational first and second hyperpolarizability of H-CN, in Nonlinear optics for the information society, pp. 133-137
Olivier QUINET, Benoît CHAMPAGNE
2001
Vibrational first hyperpolarizability of methane and its fluorinated analogs, in New trends in quantum systems in chemistry and physics. 1: Basic problems and model systems, pp. 375-392
Olivier QUINET, Benoît CHAMPAGNE
2000
Ab initio summation over states/SCI for static and dynamic hyperpolarizabilities of small molecules, in Quantum systems in chemistry and physics. A: Basic problems and model systems, pp. 101-125
Benoît CHAMPAGNE, Milena SPASSOVA, David MOSLEY, Valentin MONEV, Jean-Marie ANDRÉ, Ivo KANEV
1999
Nonlinear optical hyperpolarizabilities and electronic properties of oligomers and polymers: the polyene story, from dyes to conducting and NLO systems, in Conjugated oligomers, polymers, and dendrimers: from polyacetylene to DNA, collection Bibliothèque scientifique Francqui, pp. 349-394
Jean-Marie ANDRÉ, Benoît CHAMPAGNE
1995
Model calculations of the first hyperpolarizability per unit cell of finite and infinite polymethineimine chains, in Nonlinear optical properties of organic materials VIII, collection Proceedings of SPIE, volume 2527, pp. 71-81
Benoît CHAMPAGNE, Denis JACQUEMIN, Jean-Marie ANDRÉ
1994
Modern quantum mechanical techniques and computations on the electronic structure of polymers, in High-Performance Computing and Networking, pp. 183-188
Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Joseph DELHALLE, Joseph FRIPIAT, David MOSLEY
1993
LCAO Band Structure Calculations for Polymers, in Methods and Techniques in Computational Chemistry: METECC-94, volume B, pp. 423-480
Jean-Marie ANDRÉ, David MOSLEY, Benoît CHAMPAGNE, Joseph DELHALLE, Joseph FRIPIAT, Jean-Luc BREDAS, Didier VANDERVEKEN, Daniel VERCAUTEREN
1993
Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers, in Nonlinear optical properties of organic materials V, collection Proceedings of SPIE, volume 1775, pp. 236-247
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ

Articles de périodique

2012
DFT-based simulations of SFG spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach, in Journal of Physics: Condensed Matter, volume 24, pp. 124110
Francesca CECCHET, Dan LIS, Yves CAUDANO, Alaa Addin MANI, André PEREMANS, Benoît CHAMPAGNE, Julien GUTHMULLER
2012
Combined experimental-theoretical NMR study on 2,5-bis(5-aryl-3-hexylthiophen-2-yl)thiazolo[5,4-d]thiazole derivatives for printable electronics, in Magn. Res. Chem.
Sarah VAN MIERLOO, Vincent LIÉGEOIS, Julija KUDRJASOVA, Edith BOTEK, Laurence LUTSEN, Benoît CHAMPAGNE, Dirk VANDERZANDE, Peter ADRIAENSENS, Wouter MAES
2012
Functionalized dithienylthiazolo[5,4-d]thiazoles for solution-processable organic field-effect transistors, in Chem. Mater
Sarah VAN MIERLOO, Karolien VASSEUR, Niko VAN DEN BRANDE, Ayse BOYUKBAYRAM, Bart RUTTENS, Silvio David RODRIGUEZ, Edith BOTEK, Vincent LIÉGEOIS, Jan D'HAEN, Peter ADRIAENSENS, Paul HEREMANS, Benoît CHAMPAGNE, Guy VAN ASSCHE, Laurence LUTSEN, Dirk VANDERZANDE, Wouter MAES
2012
Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H-Si(111) surfaces, in J. Phys.: Condens. Matter, volume 24, pp. 124111
Conrard TETSASSI FEUGMO, Benoît CHAMPAGNE, Yves CAUDANO, Francesca CECCHET, Yves CHABAL, Vincent LIÉGEOIS
2011
Theoretical assessment of new molecules for second-order nonlinear optics, in International journal of quantum chemistry, volume 111, pp. 1583-1595
Sofiane LABIDI, Mohammed Benali KANOUN, Marc DE WERGIFOSSE, Benoît CHAMPAGNE
2011
Giant enhancement of the second hyperpolarizabilities of open-shell singlet polyaromatic diphenalenyl diradicaloids by an external electric field and donor-acceptor substitution, in J. Phys. Chem. Lett., volume 2011, issue 2, pp. 1094-1098
Masayoshi NAKANO, Takuya MINAMI, Kyohei YONEDA, Shabbir MUHAMMAD, Ryohei KISHI, Yasuteru SHIGETA, Takashi KUBO, Léa ROUGIER, Benoît CHAMPAGNE, Kenji KAMADA, Koji OHTA
2011
Calculating the second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals, in International journal of quantum chemistry, volume 111, pp. 880-890
Mohammed Benali KANOUN, Benoît CHAMPAGNE
2011
Electron correlation effects on the first hyperpolarizability of push-pull π-conjugated systems, in Journal of chemical physics, volume 134, pp. 074113-1-13
Marc DE WERGIFOSSE, Benoît CHAMPAGNE
2011
From Molecular to Macroscopic Engineering: Shaping Hydrogen-Bonded Organic Nanomaterials, in Chem. Eur. J., volume 37, issue 11, pp. 3262-3273
Karuvath YOOSAF, Anna LLANES-PALLAS, Tomas MARANGONI, Abdelhalim BELBAKRA, Riccardo MAREGA, Edith BOTEK, Benoît CHAMPAGNE, Davide BONIFAZI, Nicola ARMAROLI
2011
Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units, volume 12, pp. 1697-1707
Kyohei YONEDA, Masayoshi NAKANO, Hitoshi FUKUI, Takuya MINAMI, Yasuteru SHIGETA, Takashi KUBO, Edith BOTEK, Benoît CHAMPAGNE
2011
Nonlinear optical switching behavior in the solid state: a theoretical investigation on anils, in Chem. Mater, volume 23, pp. 3993-4001
Audrey SEGERIE, Frédérique CASTET, Mohammed Benali KANOUN, Aurélie PLAQUET, Vincent LIÉGEOIS, Benoît CHAMPAGNE
2011
Theoretical investigation of Raman optical activity signatures of Tröger's base, in J. Phys. Chem. A, volume 115, pp. 13706-13713
Vincent LIÉGEOIS, Benoît CHAMPAGNE
2011
Enhancement of second hyperpolarizabilities in open-shell siglet slipped-stack dimers composed of square planar nickel complexes involving o-semiquinonato type ligands, in J. Phys. Chem. A, volume 115, pp. 1117-1124
Hitoshi FUKUI, Yasuteru SHIGETA, Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2010
Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: range separating parameter dependence, in Chemical physics letters, volume 493, pp. 195-199
Sean BONNESS, Hitoshi FUKUI, Kyohei YONEDA, Ryohei KISHI, Benoît CHAMPAGNE, Edith BOTEK, Masayoshi NAKANO
2010
Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes, in Chemical physics letters, volume 489, pp. 212-218
Hiroshi NAGAI, Masayoshi NAKANO, Kyohei YONEDA, Ryohei KISHI, Hideaki TAKAHASHI, Akihiro SHIMIZU, Takashi KUBO, Kenji KAMADA, Koji OHTA, Edith BOTEK, Benoît CHAMPAGNE
2010
Electrostatic modeling of the linear optical susceptibilities of 2-methyl-4-nitroaniline, m-nitroaniline, 3-methyl-4-nitropyridine N-oxide and 2-carboxylic acid-4-nitropyridine-1-oxide crystals, in Chemical physics letters, volume 487, pp. 256-262
Mohammed Benali KANOUN, Edith BOTEK, Benoît CHAMPAGNE
2010
X polarizabilities and hyperpolarizabilities, in Chem. Modell., volume 7, pp. 43-88
Benoît CHAMPAGNE
2010
Synthesis and characterization of teranthene: a singlet biradical polycyclic aromatic hydrocarbon having Kekulé structures, in J. Am. Chem. Soc., volume 132, pp. 11021-11023
Akihito KONISHI, Yasukazu HIRAO, Masayoshi NAKANO, Akihiro SHIMIZU, Edith BOTEK, Benoît CHAMPAGNE, Daisuke SHIOMI, Kazunobu SATO, Takeji TAKUI, Kouzou MATSUMOTO, Hiroyuki KURATA, Takashi KUBO
2010
Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems, in J. Chem. Phys., volume 132, pp. 094107-1-11
Ryohei KISHI, Sean BONNESS, Kyohei YONEDA, Hideaki TAKAHASHI, Masayoshi NAKANO, Edith BOTEK, Benoît CHAMPAGNE, Takashi KUBO, Kenji KAMADA, Koji OHTA, Takao TSUNEDA
2010
Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules, in J. Chem. Phys., volume 133, pp. 154302-1-15
Masayoshi NAKANO, Benoît CHAMPAGNE, Edith BOTEK, Koji OHTA, Kenji KAMADA, Takashi KUBO
2010
On the aromatic character of 1,2-dihydro-1,2-azaborine according to magnetic criteria, in J. Phys. Chem. Lett., volume 1, pp. 1563-1568
Raphaël CARION, Vincent LIÉGEOIS, Benoît CHAMPAGNE, Davide BONIFAZI, Stefano PELLONI, Paolo LAZZERETTI
2010
Ring current model and anisotropic magnetic response of cyclopropane, in J. Chem. Theory Comput., volume 6, pp. 2002-2018
Raphaël CARION, Benoît CHAMPAGNE, Gugliemo MONACO, Roberto ZANASI, Stefano PELLONI, Paolo LAZZERETTI
2010
Solvent effects on the second-order nonlinear optical responses in the Keto-Enol equilibrium of a 2-hydroxy-1-naphtaldehyde derivative, in J. Phys. Chem. C, volume 114, pp. 12760-12768
Elena BOGDAN, Aurélie PLAQUET, Liudmil ANTONOV, Vincent RODRIGUEZ, Laurent DUCASSE, Benoît CHAMPAGNE, Frédéric CASTET
2010
Nonlinear optical properties of flavylium salts: a quantum chemical study, in J. Phys. Chem. A, volume 114, pp. 8474-8479
Elena BOGDAN, Léa ROUGIER, Laurent DUCASSE, Benoît CHAMPAGNE, Frédéric CASTET
2010
Theoretical and experimental investigation of the structural and spectroscopic properties of coumarin 343 fluoroionophores, in Phys. Chem. Chem. Phys., volume 12, pp. 14172-14187
Edith BOTEK, Philippe D'ANTUONO, Agnes JACQUES, Raphaël CARION, Benoît CHAMPAGNE, Laetitia MATON, Dorothée TAZIAUX, Jean-Louis HABIB-JIWAN
2010
A three-step synthetic approach to asymmetrically functionalized 4H-cyclopenta[2,1-b:3,4-b']dithiophenes, in J. Org. Chem., volume 75, pp. 7202-7209
Sarah VAN MIERLOO, Peter ADRIAENSENS, Wouter MAES, Laurence LUTSEN, Thomas CLEIJ, Edith BOTEK, Benoît CHAMPAGNE, Dirk VANDERZANDE
2010
Extended systems in electrostatic fields, in Z. Phys. Chem., volume 224, pp. 617-630
Michael SPRINGBORG, Violina TEVEKELIYSKA, Bernard KIRTMAN, Benoît CHAMPAGNE, Yi DONG
2010
Combined experimental and theoretical study on the Raman and Raman Optical activity signatures of polymethylundecane (PMU) diastereoisomers, J. Phys. Chem. B 114, 11753-11760 (2010).
Fanny LIEGEOIS, Benoît CHAMPAGNE, Xavier DROOGHAAG, Jacqueline MARCHAND-BRYNAERT
2010
Selective detection of the antigenic polar heads of model lipid membranes supported on metals from their vibrational nonlinear optical response, in Chem. Phys. Lett., volume 489, pp. 12-15
Dan LIS, Julien GUTHMULLER, Benoît CHAMPAGNE, Christophe HUMBERT, Bertrand BUSSON, Abderahmane TADJEDDINE, André PEREMANS, Francesca CECCHET
2010
Symmetrical and non-symmetrical chromophores with Tröger's base skeleton: chiroptical, linear and quadratic non-linear optical properties, a joint theoretical and experimental study, Chem. Eur. J. 16, 8181-8190 (2010). , in Chem. Eur. J., volume 16, pp. 8181-8190
Serguei SERGEYEV, Delphine DIDIER, V. BOITSOV, A. TESHOME, Inge ASSELBERGHS, Koen CLAYS, C.M.L. VANDE VELDE, Aurélie PLAQUET, Benoît CHAMPAGNE
2010
A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives, in Theor Chem Acc, volume 125, pp. 461-470
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Laeticia MATON, Dorothée TAZIAUX, Jean-Louis HABIB-JIWAN
2010
Investigation of the resonance Raman spectra and excitation profiles of a monometallic Ruthenium(II) [Ru(bpy)2(HAT)]2+ complex by time dependent density functional theory, in J. Phys. Chem. B, volume 114, pp. 511-520
Julien GUTHMULLER, Benoît CHAMPAGNE, Cécile MOUCHERON, Fanny KIRSCH-DE MESMAEKER
2010
Theoretical calculations and experimental measurements of the vibrational response of p-NTP SAMs: an orientational analysis, in J. Phys. Chem. C, volume 114, pp. 4106-4113
Francesca CECCHET, Dan LIS, Julien GUTHMULLER, Benoît CHAMPAGNE, Gregory FONDER, Zineb MEKHALIF, Yves CAUDANO, Alaa Addin MANI, Paul THIRY, André PEREMANS
2010
Singlet diradical character from experiment, in J. Phys. Chem. Lett., volume 1, pp. 937-940
Kenji KAMADA, Koji OHTA, Akihiro SHIMIZU, Takashi KUBO, Ryohei KISHI, Hideaki TAKAHASHI, Edith BOTEK, Benoît CHAMPAGNE, Masayoshi NAKANO
2010
Nonlinear optical properties of mstrawberry and mcherry for second harmonic imaging, in Journal of nonlinear optical physics & materials, volume 19, issue 1, pp. 1-13
Evelien DE MEULENAERE, Marc DE WERGIFOSSE, Edith BOTEK, Stijn SPAEPEN, Benoît CHAMPAGNE, Jos VANDERLEYDEN, Koen CLAYS
2010
Approximate spin-projected spin-unrestricted density functional theory method: application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models, in Chemical physics letters, volume 501, pp. 140-145
Masayoshi NAKANO, Takuya MINAMI, Hitoshi FUKUI, Kyohei YONEDA, Yasuteru SHIGETA, Ryohei KISHI, Benoît CHAMPAGNE, Edith BOTEK
2010
Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers, in J. Phys. Chem. B, volume 114, pp. 11753-11760
Xavier DROOGHAAG, Jacqueline MARCHAND-BRYNAERT, Benoît CHAMPAGNE, Vincent LIÉGEOIS
2010
Analysis of vibrational Raman optical activity signatures of the (TG)N and (GG)N conformations of isotactic polypropylene chains in terms of localized modes, in J. Phys. Chem. A, volume 114, pp. 7198-7212
Vincent LIÉGEOIS, Christoph JACOB, Benoît CHAMPAGNE, Markus REIHER
2010
Orientational analysis of dodecanethiol and p-nitrothiophenol SAMs on metals with polarisation-dependent SFG spectroscopy, in ChemPhysChem, volume 11, pp. 607-615
Francesca CECCHET, Dan LIS, Julien GUTHMULLER, Benoît CHAMPAGNE, Yves CAUDANO, Christophe SILIEN, Alaa Addin MANI, Paul THIRY, André PEREMANS
2009
Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: application to p-nitrothiophenol and 2,4-dinitroaniline, in ChemPhysChem, volume 10, issue 12, pp. 2132-2142
Julien GUTHMULLER, Francesca CECCHET, Dan LIS, Yves CAUDANO, Alaa Addin MANI, Paul THIRY, André PEREMANS, Benoît CHAMPAGNE
2009
Vibrational Raman optical activity of pi-conjugated helical systems: hexahelicene and heterohelicenes, in J. Comput. Chem., volume 30, pp. 1261-1278
Vincent LIÉGEOIS, Benoît CHAMPAGNE
2009
Conformation-controlled networking of H-bonded assemblies on surfaces: , in Chem. Commun., pp. 3525-3527
Manfred MATENA, Anna LLANES-PALLAS, Mihaela ENACHE, Thomas JUNG, Johan WOUTERS, Benoît CHAMPAGNE, Meike STÖHR, Davide BONIFAZI
2009
Theoretical investigation on the polarizability and second hyperpolarizability of polysilole, in Chemical physics letters, volume 471, pp. 111-115
Benoît CHAMPAGNE, Milena SPASSOVA
2009
Two-way molecular switches with large nonlinear optical contrast, in Chem. Eur. J., volume 15, pp. 2560-2571
Fabien MANÇOIS, Jean-Luc POZZO, Jianfeng PAN, Frédéric ADAMIETZ, Vincent RODRIGUEZ, Laurent DUCASSE, Frédéric CASTET, Aurélie PLAQUET, Benoît CHAMPAGNE
2009
Electrostatic interaction schemes for evaluating the polarizability of silicon clusters, in Journal of chemical physics, volume 130, pp. 134715
Maxime GUILLAUME, Benoît CHAMPAGNE, Didier BÉGUÉ, Claude POUCHAN
2009
Self-assembled film organization in fast microcontact printing investigated by sum frequency generation spectroscopy, in J. Phys. Chem. C, volume 113, pp. 9857-9864
Dan LIS, André PEREMANS, Yannick SARTENAER, Yves CAUDANO, Alaa Addin MANI, Laurent DREESEN, Paul THIRY, Julien GUTHMULLER, Benoît CHAMPAGNE, Francesca CECCHET
2009
Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom, in Chemical physics letters, volume 477, pp. 309-314
Kazuki KUBOTA, Hideaki TAKAHASHI, Hitoshi FUKUI, Sean BONNESS, Kyohei YONEDA, Ryohei KISHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Masayoshi NAKANO
2009
Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: edge shape effect, in Chemical physics letters, volume 477, pp. 355-359
Hiroshi NAGAI, Masayoshi NAKANO, Kyohei YONEDA, Hitoshi FUKUI, Takuya MINAMI, Sean BONNESS, Ryohei KISHI, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2009
Effect of the dynamical disorder on the second-order nonlinear optical responses of helicity-encoded polymer strands, in J. Phys. Chem. A, volume 113, issue 24, pp. 6552-6554
Raphaël MÉREAU, Frédéric CASTET, Edith BOTEK, Benoît CHAMPAGNE
2009
Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character, in Chemical physics letters, volume 480, pp. 278-283
Kyohei YONEDA, Masayoshi NAKANO, Ryohei KISHI, Hideaki TAKAHASHI, Akihiro SHIMIZU, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2009
Theoretical investigation of the dynamic first hyperpolarizability of DHA-VHF molecular switches, in New J. Chem., volume 33, pp. 1349-1356
Aurélie PLAQUET, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Eléna BOGDAN, Vincent RODRIGUEZ, Jean-Luc POZZO
2009
Polarizabilities and hyperpolarizabilities, in Chem. Modell., volume 6, pp. 17-62
Benoît CHAMPAGNE
2009
Second-order nonlinear optical properties of fluorescent proteins for second-harmonic imaging, in J. Mater. Chem. , volume 19, pp. 7514-7519
Evelien DE MEULENAERE, Inge ASSELBERGHS, Marc DE WERGIFOSSE, Edith BOTEK, Stijn SPAEPEN, Benoît CHAMPAGNE, Jos VANDERLEYDEN, Koen CLAYS
2009
Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller-Plesset second-order method, in International journal of quantum chemistry, volume 109, pp. 3103-3111
Benoît CHAMPAGNE, Bernard KIRTMAN
2009
Multimode simulation of dimer absorption spectra from first principles calculations: application to the 3,4,9,10-perylenetetracarboxylic diimide dimer, in J. Chem. Phys., volume 131, pp. 154302-1-8
Julien GUTHMULLER, Freddy ZUTTERMAN, Benoît CHAMPAGNE
2009
Remarkable two-photon absorption in open-shell singlet systems, in J. Chem. Phys., volume 131, pp. 114316-1-7
Masayoshi NAKANO, Kyohei YONEDA, Ryohei KISHI, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Edith BOTEK, Benoît CHAMPAGNE
2008
Naphthidine di(radical cation)s-stabilized palladium nanoparticles for efficient catalytic Suzuki-Miyaura cross-coupling reactions, in Tetrahedron, volume 64, pp. 372-381
Christophe DESMARETS, Rafik OMAR-AMRANI, Alain WALCARIUS, Jacques LAMBERT, Benoît CHAMPAGNE, Yves FORT, Raphaël SCHNEIDER
2008
J-complexes of retinol formed within the nanoparticles prepared from microemulsions, in Colloid Polym. Sci., volume 286, pp. 15-30
Caroline DESTREE, Stéphanie GEORGE, Benoît CHAMPAGNE, Maxime GUILLAUME, Jacques GHIJSEN, Janos B.NAGY
2008
Second-harmonic generation in GFP-like proteins, in J. Am. Chem. Soc., volume 130, pp. 15713-15719
Inge ASSELBERGHS, Cristina FLORS, Lara FERRIGHI, Edith BOTEK, Benoît CHAMPAGNE, Hideaki MIZUNO, Ryoko ANDO, Atsushi MIYAWAKI, Johan HOFKENS, Mark VAN DER AUWERAER, Koen CLAYS
2008
Joint theoretical experiment investigation of the electron spin resonance spectra of nitroxyl radicals: application to intermediates in in situ nitroxide mediated polimerization (in situ NMP) of vinyl monomers, in J. Phys. Chem. B, volume 112, pp. 10432-10442
Natalia ZARYCZ, Edith BOTEK, Benoît CHAMPAGNE, Valérie SCIANNAMÉA, Christine JÉRÔME, Christophe DETREMBLEUR
2008
Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands, in J. Phys. Chem. A, volume 112, pp. 8423-8429
Hitoshi FUKUI, Ryohei KISHI, Takuya MINAMI, Hiroshi NAGAI, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Masayoshi NAKAMO
2008
Resonance Raman scattering of Rhodamine 6G as calculated by time-dependent density functional theory: vibronic and solvent effects, in J. Phys. Chem. A, volume 112, pp. 3215-3223
Julien GUTHMULLER, Benoît CHAMPAGNE
2008
Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer, in Chemical physics letters, volume 454, pp. 97-104
Masayoshi NAKANO, Akihito TAKEBE, Ryohei KISHI, Hitoshi FUKUI, Takuya MINAMI, Kazuki KUBOTA, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2008
Resonance Raman spectra and Raman excitation profiles of Rhodamine 6G from time-dependent density functional theory , in ChemPhysChem, volume 9, pp. 1667-1669
Julien GUTHMULLER, Benoît CHAMPAGNE
2008
A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride), in J. Phys. Chem. B, volume 112, pp. 14804-14818
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Joris WIEME, Marie-Françoise REYNIERS, Guy B. MARIN, Peter ADRIAENSENS, Jan M. GELAN
2008
Investigation on the second-order nonlinear optical responses in the keto-enol equilibrium of anil derivatives, in J. Phys. Chem. C, volume 112, pp. 5638-5645
Aurélie PLAQUET, Maxime GUILLAUME, Benoît CHAMPAGNE, Léa ROUGIER, Fabien MANÇOIS, Vincent RODRIGUEZ, Jean-Luc POZZO, Laurent DUCASSE, Frédéric CASTET
2008
In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches, in Phys. Chem. Chem. Phys., volume 10, pp. 6223-6232
Aurélie PLAQUET, Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Jean-Luc POZZO, Vincent RODRIGUEZ
2008
Theoretical and experimental investigation of electric field induced second harmonic generation in tetrathia[7]helicenes, in J. Phys. Chem. C, volume 112, pp. 7900-7907
Alberto BOSSI, Emanuela LICANDRO, Stefano MAIORANA, Clara RIGAMONTI, Stefania RIGHETTO, G. Richard STEPHENSON, Milena SPASSOVA, Edith BOTEK, Benoît CHAMPAGNE
2008
Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect, in Chemical physics letters, volume 451, pp. 111-115
Akihito TAKEBE, Masayoshi NAKANO, Ryohei KISHI, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2008
Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power, in J. Chem. Phys., volume 128, pp. 244107-10
Vincent LIÉGEOIS, Benoît CHAMPAGNE, Paolo LAZZERETTI
2008
Prediction of vibronic coupling and absorption spectra of dimers from time-dependent density functional theory: the case of a stacked streptocyanine, in J. Chem. Theory Comput., volume 4, pp. 2094-2100
Julien GUTHMULLER, Freddy ZUTTERMAN, Benoît CHAMPAGNE
2008
Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states, in Chemical physics letters, volume 467, pp. 120-125
Masayoshi NAKANO, Hiroshi NAGAI, Hitoshi FUKUI, Kyohei YONEDA, Ryohei KISHI, Hideaki TAKAHASHI, Akihiro SHIMIZU, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2008
Strong two-photon circular dichroism in helicenes: a theoretical investigation, in Journal of chemical theory and computation, volume 4, pp. 457-467
Branislav JANSÍK, Antonio RIZZO, Hans AGREN, Benoît CHAMPAGNE
2008
Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers, in The journal of chemical physics, volume 128, pp. 114108
Bernard KIRTMAN, Sean BONNESS, Alejandro RAMIREZ-SOLIS, Benoît CHAMPAGNE, Hironori MATSUMOTO, Hideo SEKINO
2008
Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal, in The journal of chemical physics, volume 128, pp. 244713
Malgorzta OLEJNICZ, Magdalena PECUL, Benoît CHAMPAGNE, Edith BOTEK
2007
Electric and magnetic properties of atoms and molecules: aspecial issue in honour of Professor A.D. Buckingham, in CoLe, volume 3, issue 2-4, pp. I-IV
M. PAPADOPOULOS, G. MAROULIS, Benoît CHAMPAGNE
2007
Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents, in J. Chem. Phys., volume 127, pp. 164507-1-11
Julien GUTHMULLER, Benoît CHAMPAGNE
2007
Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines, in J. Phys. Chem. A, volume 111, pp. 9914-9923
Maxime GUILLAUME, Benoît CHAMPAGNE, Nadezhda MARKOVA, Venelin ENCHEV, Frédéric CASTET
2007
Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings, in J. Phys. Chem. A, volume 111, pp. 9102-9110
Masayoshi NAKANO, Nozomi NAKAGAWA, Ryohei KISHI, Suguru OHTA, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI
2007
Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences, in J. Phys. Chem. A, volume 111, pp. 3633-3641
Suguru OHTA, Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Ryohei KISHI, Nozomi NAKAGAWA, Benoît CHAMPAGNE, Edith BOTEK, Akihito TAKEBE, Shin-ya UMEZAKI, Masahito NATE, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI
2007
Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems, in Journal of chemical theory and computation, volume 3, pp. 1699-1707
Ryohei KISHI, Masayoshi NAKANO, Suguru OHTA, Akihito TAKEBE, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2007
Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene, in The journal of chemical physics, volume 127, pp. 84103-1-16
Masanori MIURA, Yuriko AOKI, Benoît CHAMPAGNE
2007
First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems, in Chemical physics letters, volume 443, pp. 95-101
Masayoshi NAKANO, Suguru OHTA, Kazuya TOKUSHIMA, Ryohei KISHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Hideaki TAKAHASHI
2007
An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra, in J. Chem. Phys., volume 127, pp. 204105-6
Vincent LIÉGEOIS, Kenneth RUUD, Benoît CHAMPAGNE
2007
Circular dichroism of helical structures using semiempirical methods., in The journal of chemical physics, volume 127, pp. 204101
Edith BOTEK, Benoît CHAMPAGNE
2007
Theoretical design of sulfinate-based ferroelectric liquid crystals displaying second-order nonlinear optical properties, in Chemical physics letters, volume 440, pp. 116-120
Frédéric PERREAULT, Benoît CHAMPAGNE, Armand SOLDERA
2007
Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra, in Chemical physics letters, volume 439, pp. 213-218
Milena SPASSOVA, Inge ASSELBERGHS, Thierry VERBIEST, Koen CLAYS, Edith BOTEK, Benoît CHAMPAGNE
2007
Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: a new paradigm for nonlinear optics, in Physical review letters, volume 99, pp. 33001-1-4
Masayoshi NAKANO, Ryohei KISHI, Suguru OHTA, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Edith BOTEK, Benoît CHAMPAGNE
2007
Theoretical investigation of the EPR hyperfine coupling constants in amino derivatives, in Phys. Chem. Chem. Phys., volume 9, pp. 828-836
Agnieszka ROGOWSKA, Sébastien KUHL, Raphaël SCHNEIDER, Alain WALCARIUS, Benoît CHAMPAGNE
2007
Acido-triggered nonlinear optical switches: benzazolo-oxazolidines, in J. Phys. Chem. B, volume 111, pp. 9795-9802
Fabien MANÇOIS, Lionel SANGUINET, Jean-Luc POZZO, Maxime GUILLAUME, Benoît CHAMPAGNE, Vincent RODRIGUEZ, Frédéric ADAMIETZ, Laurent DUCASSE, Frédéric CASTET
2007
Theoretical evaluation of the Faraday effect in organic compounds., in CoLe, volume 3, issue 2-4, pp. 193-200
Edith BOTEK, Benoît CHAMPAGNE, Palash GANGOPADHYAY, André PERSOONS, Thierry VERBIEST
2007
A joined theoretical-experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes, in Chemical physics letters, volume 436, issue 4-6, pp. 388-393
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Joris WIEME, Marie-Françoise REYNIERS, Guy MARIN, Peter ADRIAENSENS, Jan GELAN
2007
Time-dependent density functional theory investigation of the absorption and emission spectra of a cyanine dye, in Chem. Phys. Lett., volume 446, pp. 165-169
Maxime GUILLAUME, Vincent LIÉGEOIS, Benoît CHAMPAGNE, Freddy ZUTTERMAN
2007
Ab initio investigation on the nonlinear optical properties of silicon clusters Sin(n=3-8), in Journal of computational methods in sciences and engineering, volume 7, pp. 297-304
Benoît CHAMPAGNE, Maxime GUILLAUME, Didier BÉGUÉ, Claude POUCHAN
2007
Second hyperpolarizability of zethrenes., in CoLe, volume 3, issue 2-4, pp. 333-338
Masayoshi NAKANO, Ryohei KISHI, Akihito TAKEBE, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2007
Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra., Chem. Phys. Lett. 439, 213-218 (2007).
Milena SPASSOVA, Inge ASSELBERGHS, Thierry VERBIEST, Koen CLAYS, Edith BOTEK, Benoît CHAMPAGNE
2006
Analysis of the VROA signals of helical heptasilanes using an atomistic approach, in Vibrational Spectroscopy, volume 42, pp. 309-316
Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE, Jacques HAESLER, Gérard ZUBER, Werner HUG
2006
Theoretical determination of the vibrational Raman optical activity signatures of helical polypropylene chains, in ChemPhysChem, volume 7, pp. 2366-2376
Ewa LAMPARSKA, Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE
2006
Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation, in The journal of chemical physics, volume 125, pp. 194114-1-9
Benoît CHAMPAGNE, Felipe BULAT, Weitao YANG, Sean BONNESS, Bernard KIRTMAN
2006
Investigation of the UV/visible absorption spectra of merocyanine dyes using time-dependent density functional theory, in J. Phys. Chem. A, volume 110, pp. 13007-13013
Maxime GUILLAUME, Benoît CHAMPAGNE, Freddy ZUTTERMAN
2006
Acidoswitchable NLO-phores : Benzimidazolo[2,3-b]oxazolidines, in J. Phys. Chem. B, volume 110, pp. 10672
Lionel SANGUINET, Jean-Luc POZZO, Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Etienne MAURY, Jérémy SOULIÉ, Fabien MANÇOIS, Frédéric ADAMIETZ, Vincent RODRIGUEZ
2006
Second hyperpolarizabilities γ of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences, in Journal of physical chemistry. A, volume 110, pp. 4238-4243
Masayoshi NAKANO, Ryohei KISHI, Nozomi NAKAGAWA, Suguru OHTA, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Satoru YAMADA, Kizashi YAMAGUCHI
2006
Theoretical investigation of the chain length effects on the NMR chemical shifts of oligomers, in International journal of quantum chemistry, volume 106, pp. 3113-3121
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE
2006
Erratum to Hyper-Rayleigh scattering of neutral and charged helicenes, in Chemical physics letters, volume 417, issue 1-3, pp. 282
Edith BOTEK, Milena SPASSOVA, Benoît CHAMPAGNE, Inge ASSELBERGHS, Koen CLAYS, André PERSOONS
2006
Theoretical study on the second hyperpolarizabilities of diphenalenyl radical systems, in Lecture series on computer and comptational sciences, volume 6, pp. 231-240
Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI
2006
Facile synthesis and characterization of naphthidines as a new class of highly nonplanar electron donors giving robust radical cations, in Journal of organic chemistry, volume 71, pp. 1351-1361
Christophe DESMARETS, Benoît CHAMPAGNE, Alain WALCARIUS, Christine BELLOUARD, Rafik OMAR-AMRANI, Abdelaziz AHAJJI, Yves FORT, Raphaël SCHNEIDER
2006
Second hyperpolarizability oh phenalenyl radical system involving acetylene π-conjugated bridge, in Chemical Physics Letters, volume 420, issue 4-6, pp. 432-437
Suguru OHTA, Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Ryohei KISHI, Nozomi NAKAGAWA, Benoît CHAMPAGNE, Edith BOTEK, Shin-ya UMEZAKI, Akihito TAKEBE, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI
2006
Acidoswitchable NLO-phores: benzimidazolo[2,3-b]oxazolidines, in Journal of physical chemistry. B, volume 110, pp. 10672-10682
Lionel SANGUINET, Jean-Luc POZZO, Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Etienne MAURY, Jérémy SOULIÉ, Fabien MANÇOIS, Frédéric ADAMIETZ, Vincent RODRIGUEZ
2006
Time-dependent density functional theory simulation of hyper-Raman spectra, in International journal of quantum chemistry, volume 106, pp. 599-608
Olivier QUINET, Benoît CHAMPAGNE, Stan VAN GISBERGEN
2006
Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems : Intersite interaction effects on the average diradical character and size dependences of γ, in Chemical physicslLetters, volume 432, issue 4-6, pp. 473-479
Massayoshi NAKANO, Akihito TAKEBE, Ryohei KISHI, Suguru OHTA, Masahito NATE, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, NAKASUJIAKAZUHIRO
2006
TDDFT investigation of the optical properties of cyanine dyes, in Chemical Physics Letters, volume 425, issue 1-3, pp. 105-109
Benoît CHAMPAGNE, Maxime GUILLAUME, Freddy ZUTTERMAN
2006
Theoretical investigation of the second-order nonlinear optical properties of helical pyridine-pyrimidine oligomers, in Chem. Eur. J. , volume 12, pp. 8687-8695
Edith BOTEK, Frédéric CASTET, Benoît CHAMPAGNE
2006
Experimental and theoretical investigation of the Raman and hyper-Raman spectra of acetonitrile and its derivatives, in Journal of chemical physics, volume 124, pp. 244312
Olivier QUINET, Benoît CHAMPAGNE, Vincent RODRIGUEZ
2006
Investigation of polyethylene helical conformations: theoretical study by vibrational Raman optical activity, in Int. J. Quantum Chem., volume 106, pp. 3097-3107
Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE
2006
Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull π-conjugated systems, in Journal of chemical physics, volume 125, pp. 024101
Benoît CHAMPAGNE, Bernard KIRTMAN
2006
Theoretical design of molecular photo- and acido-triggered non-linear optical switches, in Chemical physics letters, volume 427, issue 1-3, pp. 153-158
Fabien MANÇOIS, Vincent RODRIGUEZ, Jean-Luc POZZO, Benoît CHAMPAGNE, Frédéric CASTET
2006
Ab initio methods for simulating and interpreting hyper-Raman spectra of molecules, in Lecture series on computer and computational sciences, volume 6, pp. 317-323
Benoît CHAMPAGNE
2006
Design of new ferroelectric liquid crystals for non-linear optical applications, in Photons, volume 4, issue 1, pp. 30-33
A. SOLDERA, F. PERREAULT, P. AYOTTE, Benoît CHAMPAGNE, J. LESSARD
2006
Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for Ziegler-Natta polymerization, in International journal of quantum chemistry, volume 106, pp. 588-598
Benoît CHAMPAGNE, Valérie CAVILLOT, Jean-Marie ANDRÉ, Philippe FRANÇOIS, Ardéchir MOMTAZ
2006
A joint theoretical-experimental investigation of the Faraday effect in benzene, toluene, and p-xylene, in ChemPhysChem., volume 7, pp. 1654-1656
Edith BOTEK, Benoît CHAMPAGNE, T VERBIEST, P GANGOPADHYAY, A PERSOONS
2006
A joint theoretical-experimental investigation of the Faraday effect in benzene, toluene, and p-xylene, ChemPhysChem 7, 1654-1656 (2006)
Edith BOTEK, Benoît CHAMPAGNE, thierry VERBIEST, P. GANGOPADHYAY, André PERSOONS
2006
Origin of the enhancement of second hyperpolarizability of singlet diradical systems with intermediate diradical character, in Journal of chemical physics, volume 125, pp. 074113
Masayoshi NAKANO, Ryohei KISHI, Suguru OHTA, Akihito TAKEBE, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Takashi KUBO, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2006
Second hyperpolarizabilities of polycyclic diphenalenyl radicals: effects of para/ortho-quinoid structures and central ring modification, in Chemical Physics Letters, volume 429, issue 1-3, pp. 174-179
Masayoshi NAKANO, Nozomi NAKAGAWA, Suguru OHTA, Ryohei KISHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI
2006
Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes, in J. Chem. Phys., volume 125, pp. 144309-1-12
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Milena SPASSOVA, Pavletta DENKOVA
2006
Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities: application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals, in Journal of computational methods in sciences and engineering, volume 6, pp. 171-188
Feng Long GU, Maxime GUILLAUME, Edith BOTEK, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Yuriko AOKI
2005
Theoretical study on second hyperpolarizabilities of diradical systems, in Nonlinear Optics. Quantum Optics, volume 34, pp. 29-32
Masayoshi NAKANO, Ryohei KISHI, Nozomi NAKAGAWA, Tomoshige NITTA, Takashi KUBO, Kazuhiro NAKASUJI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI
2005
Theoretical study on open-shell nonlinear optical systems, in MRS proceedings, volume 846, pp. 1.4.1-1.4.12
Masayoshi NAKANO, Ryohei KISHI, Nozomi NAKAGAWA, Tomoshige NITTA, Takashi KUBO, Kazuhiro NAKASUJI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Satoru YAMADA, Kizashi YAMAGUCHI
2005
Second hyperpolarizability (γ) of singlet diradical system: dependence of γ on the diradical character, in Journal of physical chemistry A, volume 109, issue 5, pp. 885-891
Masayoshi NAKANO, Ryohei KISHI, Tomoshige NITTA, Takashi KUBO, Kazuhiro NAKASUJI, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI
2005
Nonlinear optical properties of spincoated films of chiral polythiophenes, in Chemical physics letters, volume 404, issue 1-3, pp. 112-115
T. VERBIEST, S. SIONCKE, G. KOECKELBERGHS, C. SAMYN, A. PERSOONS, Edith BOTEK, Jean-Marie ANDRÉ, Benoît CHAMPAGNE
2005
Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers, in Chemical Physics Letters, volume 411, issue 1-3, pp. 207-213
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Joris WIEME, Marie-Françoise REYNIERS, Guy MARIN, Peter ADRIAENSENS, Jan GELAN
2005
Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations, in Chemical physics letters, volume 407, issue 4-6, pp. 372-378
Benoît CHAMPAGNE, Edith BOTEK, Olivier QUINET, Masayoshi NAKANO, Ryohei KISHI, Tomoshige NITTA, Kizashi YAMAGUCHI
2005
Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains, in Chemical physics letters, volume 412, issue 1-3, pp. 217-222
Milena SPASSOVA, Benoît CHAMPAGNE, Bernard KIRTMAN
2005
Mixed electric-magnetic second-order nonlinear optical response of helicenes, in Journal of Chemical Physics, volume 122, issue 23, pp. 4713
Edith BOTEK, Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Thierry VERBIEST, André PERSOONS
2005
Hyper-Rayleigh scattering of neutral and charged helicenes, in Chem. Phys. Lett, volume 412, issue 4-6, pp. 274-279
Edith BOTEK, Milena SPASSOVA, Benoît CHAMPAGNE, Inge ASSELBERGHS, André PERSOONS, Koen CLAYS
2005
Density Functional Theory Investigation of the Stereochemistry Effects on 1H and 13C NMR Chemical Shifts of Poly(vinyl chloride) Oligomers, Chem. Phys. Lett. 411, 207-213 (2005).
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Joris WIEME, Marie-Françoise REYNIERS, Guy MARIN, Peter ADRIAENSENS, Jan GELAN
2005
Vibrational Raman optical activity as a mean for revealing the helicity of oligosilanes: a quantum chemical investigation, in J. Chem. Phys., volume 122, pp. 214304-8
Vincent LIÉGEOIS, Olivier QUINET, Benoît CHAMPAGNE
2005
Density-functional theory (hyper)polarizabilities of push-pull π-conjugated systems: treatment of exact exchange and role of correlation, in Journal of chemical physics, volume 123, issue 1, pp. 14309
Felipe BULAT, Alejandro TORO-LABBÉ, Benoît CHAMPAGNE, Bernard KIRTMAN, Weitao YANG
2005
Basis set and electron correlation effects on the polarizability and second hyperpolarizability of odel open-shell Pi-conjugated systems, in Journal of chemical physics, volume 122, issue 11, pp. 114315-12
Benoît CHAMPAGNE, Edith BOTEK, Masayoshi NAKANO, Tomoshige NITTA, Kizashi YAMAGUCHI
2005
TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives, in J. Chem. Theory Comput., volume 1, pp. 444-452
Olivier QUINET, Vincent LIÉGEOIS, Benoît CHAMPAGNE
2005
A proposal of spin- and charge-modulated open-shell nonlinear optical systems, in Synthetic metals, volume 154, pp. 309-312
Masayochi NAKANO, Benoît CHAMPAGNE, Edith BOTEK, R. KISHI, Tomoshige NITTA, Kizashi YAMAGUCHI
2005
Charge distributions in polyacetylene chains containing a positively charged defect, in International Journal of Quantum Chemistry, volume 104, issue 3, pp. 354-366
Valentin MONEV, Benoît CHAMPAGNE, Milena SPASSOVA
2005
Modeling vibrational spectroscopies - Introduction: introduction, in International Journal of Quantum Chemistry, volume 104, issue 5, pp. 587-588
Benoît CHAMPAGNE, Yngve ÖHRN
2005
Acido- and phototriggered NLO properties enhancement, in Journal of physical chemistry B, volume 109, issue 22, pp. 11139-11150
Lionel SANGUINET, Jean-Luc POZZO, Vincent RODRIGUEZ, Frédéric ADAMIETZ, Fréféric CASTET, Laurent DUCASSE, Benoît CHAMPAGNE
2005
Structure moléculaire, propriétés des matériaux et chimie in silico, in Chimie nouvelle, volume 23, issue 88, pp. 2-8
Benoît CHAMPAGNE
2005
Comment on Physical limits on electronic nonlinear molecular susceptibilities, in Physical review letters, volume 9510, issue 10, pp. 9401-9401
Benoît CHAMPAGNE, Bernard KIRTMAN
2005
Evaluation of hyper-Rayleigh hyperpolarizabilities in neutral and charged helicenes, Chem. Phys. Lett. 412, 274-279 (2005)
Edith BOTEK, Milena SPASSOVA, Benoît CHAMPAGNE, Inge ASSELBERGHS, André PERSOONS, Koen CLAYS
2005
Acido- and Phototriggered NLO Properties Enhancement, in J. Phys. Chem. B, volume 109, pp. 11139
Lionel SANGUINET, Jean-Luc POZZO, Vincent RODRIGUEZ, Frédéric ADAMIETZ, Frédéric CASTET, Laurent DUCASSE, Benoît CHAMPAGNE
2005
Hyperpolarizability density of the enhancement interaction hyperpolarizability of PI-conjugated oligomers by intermolecular interaction, in International journal of quantum chemistry, volume 102, issue 5, pp. 702-710
M NAKANO, R KISHI, T NITTA, Benoît CHAMPAGNE, Edith BOTEK, K YAMAGOCHI
2005
Rototranslational sum rules for static and dynamic polarisabilities, in Computer physics communications, volume 173, pp. 131-139
Olivier QUINET, Benoît CHAMPAGNE, Paolo LAZZERETTI
2005
Spin state dependence of second hyperpolarizabilities of diradical molecules, in Nonlinear Optics. Quantum Optics, volume 34, pp. 33-36
Ryohei KISHI, Masayochi NAKANO, Nozomi NAKAGAWA, Tomoshige NITTA, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI
2005
Experimental and theoretical determination of the first-order hyperpolarizability of photo- and acidochromic indolino[2,1-b]oxazolidines, in Synthetic metals, volume 155, issue 2, pp. 393-397
F. CASTET, L. DUCASSE, Benoît CHAMPAGNE, L. SANGUINET, J.-L. POZZO, F. ADAMIETZ, V. RODRIGUEZ
2005
Ab Initio Investigation of the Stereochemistry Effects on 1H and 13C NMR Chemical Shifts of Poly(vinyl chloride) Oligomers., in Chemical Physics Letters, volume 411, issue 1-3, pp. 207-213
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, J WIEME, MF REYNIERS, G MARIN, P ADRIAENSENS, J GELAN
2004
Multichromophoric dendrimers as single-photon sources: a single-molecule study, in Journal of physical chemistry B, volume 108, pp. 16686-16696
Sadahiro MASUO, Tom VOSCH, Mircea COTLET, Philip TINNEFELD, Satoshi HABUCHI, Toby BELL, Ingo OESTERLING, David BELJONNE, Benoît CHAMPAGNE, Klaus MÜLLEN, Markus SAUER, Johan HOFKENS, Frans DE SCHRYVER
2004
Dipole polarizability and second hyperpolarizability of difluoroacetylene: basis set dependence and electron correlation effects, in Journal of computational methods in sciences and engineering, volume 4, pp. 251-265
Miroslav MEDVED, Benoît CHAMPAGNE, Jozef NOGA, Eric PERPÈTE
2004
Second-order nonlinear optical coefficient of polyphosphazene-based materials: a theoretical study, in Journal of chemical physics, volume 120, issue 19, pp. 9401-9409
Denis JACQUEMIN, Olivier QUINET, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
2004
Hyperpolarizability Density Analysis of the Enhancement of Second Hyperpolarizability of p-Conjugated Oligomers by Intermolecular Interaction., in Int. J. Quantum Chem. in press., volume 102, pp. 702
M NAKANO, R KISHI, T NITTA, Benoît CHAMPAGNE, Edith BOTEK, K YAMAGUCHI
2004
Theoretical study on the second hyperpolarizabilities of open-shell p-conjugated systems with and without charged defect., in Proceedings of CIMTEC: Computational Modelling and Simulation of materials III, part A, , volume 863
M NAKANO, Benoît CHAMPAGNE, Edith BOTEK, R KISHI, T NITTA, K YAMAGUCHI
2004
Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of π-conjugated oligomers by intermolecular interaction, in International journal of quantum chemistry, volume 102, pp. 702-710
Masayoshi NAKANO, Ryohei KISHI, Tomoshige NITTA, Benoît CHAMPAGNE, Edith BOTEK, Kizashi YAMAGUCHI
2004
Orientation of thiophenol adsorbed on silver determined by non linear vibrational spectroscopy of the carbon skeleton, in Journal of physical chemistry B, volume 108, issue 41, pp. 16135-16138
Alaa Addin MANI, Zachary SCHULTZ, Yves CAUDANO, Benoît CHAMPAGNE, Christophe HUMBERT, Laurent DREESEN, Andrew GEWIRTH, Jeffrey WHITE, Paul THIRY, André PEREMANS
2004
Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH, in Chemical physics letters, volume 380, pp. 549-555
Robert ZALESNY, Wojciech BARTKOWIAK, Benoît CHAMPAGNE
2004
Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes, in J. Chem. Phys., volume 120, issue 4, pp. 2042-2048
Edith BOTEK, Benoît CHAMPAGNE, Mohamed Ridha TURKI, Jean-Marie ANDRÉ
2004
Semiempirical time-dependent unrestricted Hartree-Fock approach for the determination of molecular linear and nonlinear optical properties, in Chem. Phys. Lett., volume 387, pp. 130-135
Edith BOTEK, Benoît CHAMPAGNE
2004
Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether, in Theoretical chemistry accounts, volume 111, pp. 390-394
Olivier QUINET, Benoît CHAMPAGNE
2004
Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral π-conjugated system, in J. Phys. Chem. A, volume 108, issue 18, pp. 4105-4111
Masayoshi NAKANO, Tomoshige NITTA, Kizashi YAMAGUCHI, Benoît CHAMPAGNE, Edith BOTEK
2004
Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree-Fock, Møller-Plesset second-order perturbation theory, and density functional theory approaches, in PCCP. Physical chemistry chemical physics, volume 6, pp. 3167-3174
Benoît CHAMPAGNE
2004
Polarization effects of the hyper-Raman spectra of carbon tetrachloride: a joint experimental-theoretical study, in Journal of chemical physics, volume 121, issue 10, pp. 4705-4710
Olivier QUINET, Benoît CHAMPAGNE, Vincent RODRIGUEZ
2004
Modelisation of the electric field linear response of an infinite aggregate of all-trans hexatriene chains by electrostatic interaction model, in Structural chemistry, volume 15, issue 5, pp. 385-390
Maxime GUILLAUME, Benoît CHAMPAGNE
2004
Molecule orientation in self-assembled monolayers determined by infrared-visible sum-frequency generation spectroscopy, in Applied Surface Science, volume 237, issue 1-4, pp. 444-449
Alaa Addin MANI, Zachary D. SCHULTZ, Benoît CHAMPAGNE, Christophe HUMBERT, Laurent DREESEN, Andrew A. GEWIRTH, Jeffrey O. WHITE, Paul THIRY, André PEREMANS, Yves CAUDANO
2004
Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses, in ChemPhysChem, volume 5, pp. 1438-1442
Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Edith BOTEK, Emanuela LICANDRO, Stefano MAIORANA, Alberto BOSSI, Koen CLAYS, André PERSOONS
2004
Theoretical investigation of the linear and second-order nonlinear susceptibilities on the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal, in J. Chem. Phys., volume 121, issue 15, pp. 7390-7400
Maxime GUILLAUME, Edith BOTEK, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE
2003
Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline, in Journal of molecular structure (Theochem), volume 633, pp. 199-2073
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN
2003
Investigation of the configuration of alkyl phenyl ketone phenylhydrazones from ab initio 1H NMR chemical shif, in Organic and biomolecular chemistry, volume 1, pp. 3839-3844
Mahmoud TRABELSI, Mansour SALEM, Benoît CHAMPAGNE
2003
Analytic ab initio determination of the IR intensities in stereoregular polymers, in Journal of chemical physics, volume 118, issue 9, pp. 3956-3965
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE
2003
Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability, in Journal of chemical physics, volume 118, issue 2, pp. 505-513
Olivier QUINET, Bernard KIRTMAN, Benoît CHAMPAGNE
2003
Analytic ab initio determination of the elastic modulus in stereoregular polymers: analytical integral derivatives, long-range effects, implementation, and examples, in Journal of chemical physics, volume 118, issue 1, pp. 373-388
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE
2003
Analytical time-dependent Hartree-Fock schemes for the evaluation of the hyper-Raman intensities: errata, in Journal of chemical physics, volume 118, issue 12, pp. 5692
Olivier QUINET, Benoît CHAMPAGNE
2003
Identification of free radicals trapped in solid methacrylated resins, in Journal of polymer science. Part A: Polymer chemistry, volume 41, pp. 1691-1699
Delphine TRUFFIER-BOUTRY, Xavier GALLEZ, Sophie DEMOUSTIER-CHAMPAGNE, Jacques DEVAUX, Michèle MESTDAGH, Benoît CHAMPAGNE, Gaëtane LELOUP
2003
Copolymerization effects upon the second-order NLO responses of polyacetylene/polymethineimine, in Macromolecules, volume 36, pp. 3980-3985
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
2003
Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers, in Chemical physics letters, volume 373, pp. 539-549
Benoît CHAMPAGNE, Denis JACQUEMIN, Feng Long GU, Yuriko AOKI, Bernard KIRTMAN, David BISHOP
2003
Large off-diagonal contribution to the second-order optical nonlinearities of Λ-shaped molecules, in Journal of physical chemistry A, volume 107, pp. 3942-3951
Mingli YANG, Benoît CHAMPAGNE
2003
Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters, in Chem. Phys. Lett., volume 370, pp. 197-203
Edith BOTEK, Benoît CHAMPAGNE
2002
Time-dependent density functional theory simulation of UV/visible absorption spectra of zirconocene catalysts, in Chemical physics letters, issue 354, pp. 449-457
Valérie CAVILLOT, Benoît CHAMPAGNE
2002
Coupled-Perturbed Hartree-Fock Treatment of Infinie Periodic Systems: Application to Static Polarizabilities and Hyperpolarizabilities of Polydiacetylene, Polybutatriene and Interacting Pairs of Polyacetylene Chains, in Int. J. Quantum Chem., volume 90, pp. 709-718
Bernard KIRTMAN, Benoît CHAMPAGNE, Feng GU, David BISHOP
2002
Ab Initio Investigations of Polymethineimine Chains for Nonlinear Optics, in Recent Res. Devel. Phys. Chem., volume 6, pp. 145-165
Denis JACQUEMIN, Eric PERPÈTE, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, B KIRTMAN
2002
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction: erratum, in Journal of computational chemistry, volume 23, issue 15, pp. 1495-1496
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN
2002
Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters, in International journal of quantum chemistry, volume 90, pp. 1378-1387
Maxime GUILLAUME, Edith BOTEK, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE
2002
Convergence of exchange lattice summations in direct-space polymer calculations, in International journal of quantum chemistry, volume 89, pp. 452-463
Denis JACQUEMIN, Joseph FRIPIAT, Benoît CHAMPAGNE
2002
Intramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenes, in PCCP. Physical chemistry chemical physics, volume 4, pp. 5566-5571
Mingli YANG, Denis JACQUEMIN, Benoît CHAMPAGNE
2002
Investigation of the frequency-dispersion effects on the Raman spectra of small polyenes, in International journal of quantum chemistry, volume 89, pp. 341-348
Olivier QUINET, Benoît CHAMPAGNE
2002
Erratum - Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction, in Journal of computational chemistry, volume 23, pp. 1495-1496
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN
2002
Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems, in Journal of computational chemistry, volume 23, issue 15, pp. 1430-1444
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Erik DEUMENS, Yngve ÖHRN
2002
First hyperpolarizability of H-(BN)N-H oligomers: analysis of geometry, asymmetry and delocalization effects, in PCCP: physical chemistry chemical physics, volume 4, pp. 432-440
Denis JACQUEMIN, Eric PERPÈTE, Benoît CHAMPAGNE
2002
Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains, in Journal of chemical physics, volume 116, issue 9, pp. 3935-3946
Benoît CHAMPAGNE, Milena SPASSOVA, Jean-Benoit JADIN, Bernard KIRTMAN
2002
Quantum-chemistry simulations of second-harmonic and sum-frequency generation of organic layers, in Applied physics. B: Lasers and optics, volume 74, pp. 627-634
Edith BOTEK, Benoît CHAMPAGNE
2002
Analytical time-dependent Hartree-Fock schemes for the evaluation of the hyper-Raman intensities, in Journal of chemical physics, volume 117, issue 6, pp. 2481-2488
Olivier QUINET, Benoît CHAMPAGNE
2001
Simple scheme to evaluate crystal nonlinear susceptibilities: semiempirical AM1 model investigation of 3-methyl-4-nitroaniline crystal, in The journal of physical chemistry. A, volume 105, issue 8, pp. 1366-1370
Frédéric CASTET, Benoît CHAMPAGNE
2001
Möbius strip versus linear and cyclic polyacenes: a Hückel and semiempirical investigation, in Theoretical chemistry accounts, volume 105, pp. 431-436
Maxime GUILLAUME, Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ
2001
Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains, in Journal of chemical physics, volume 115, issue 14, pp. 6766-6774
Denis JACQUEMIN, David BELJONNE, Benoît CHAMPAGNE, Victor GESKIN, Jean-Luc BRÉDAS, Jean-Marie ANDRÉ
2001
Second-order ab initio Møller-Plesset study of optimum chain length for total (electronic plus vibrational) Β(-ωσ;ω1,ω2) of a prototype push-pull polyene, in Journal of physical chemistry. A, issue 105, pp. 9748-9755
Denis JACQUEMIN, Benoît CHAMPAGNE, Eric PERPÈTE, Josep LUIS, Bernard KIRTMAN
2001
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction, in Journal of computational chemistry, volume 22, issue 16, pp. 1920-1932
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN
2001
Sum-frequency generation first hyperpolarizability from time-dependent Hartree-Fock method, in International journal of quantum chemistry, volume 85, pp. 463-468
Olivier QUINET, Benoît CHAMPAGNE
2001
Long-range effects in optimizing the geometry of stereoregular polymers. 4: Explicit determination of the helical angle, in International journal of quantum chemistry, volume 85, pp. 539-545
Denis JACQUEMIN, Benoît CHAMPAGNE
2001
Time-dependent Hartree-Fock schemes for analytical evaluation of the Raman intensities, in Journal of chemical physics, volume 115, issue 14, pp. 6293-6299
Olivier QUINET, Benoît CHAMPAGNE
2001
Linear, cyclic, and Möbius strip polyacenes: the influence of the topology on the size-dependent HOMO-LUMO energy gap, in International journal of quantum chemistry, volume 84, pp. 607-616
Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Eric PERPÈTE, Maxime GUILLAUME
2001
MP2 correlation effects upon the electronic and vibrational properties of polyyne, in Journal of chemical physics, volume 114, issue 13, pp. 5917-5922
Tina POULSEN, Kurt MIKKELSEN, Joseph FRIPIAT, Denis JACQUEMIN, Benoît CHAMPAGNE
2000
Optimizing the geometry of stereoregular polymers. 3: Polyyne and the basis set quasi-linear dependence, in International journal of quantum chemistry, volume 80, pp. 863-870
Denis JACQUEMIN, Benoît CHAMPAGNE
2000
Three-wave mixing in chiral liquids, in Physical review letters, volume 85, issue 20, pp. 4253-4256
Peer FISCHER, Diederik WIERSMA, Roberto RIGHINI, Benoît CHAMPAGNE, A. David BUCKINGHAM
2000
Unrestricted Hartree-Fock band structure calculations for polymers: application to a cross-talk system, in Journal of chemical physics, volume 113, issue 14, pp. 5958-5964
Tina POULSEN, Benoît CHAMPAGNE, Kurt MIKKELSEN, Joseph FRIPIAT
2000
Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules, in Chemical physics letters, volume 331, pp. 83-88
Benoît CHAMPAGNE, Peer FISCHER, A. David BUCKINGHAM
2000
Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties, in Journal of computational chemistry, volume 21, issue 16, pp. 1572-1588
Bernard KIRTMAN, Benoît CHAMPAGNE, Josep LUIS
2000
Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates, in International journal of quantum chemistry, volume 80, pp. 471-479
Josep LUIS, Benoît CHAMPAGNE, Bernard KIRTMAN
2000
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates, in Journal of chemical physics, volume 113, issue 13, pp. 5203-5213
Josep LUIS, Miquel DURAN, Benoît CHAMPAGNE, Bernard KIRTMAN
2000
Hybridization Effect upon the Vibrational Second Hyperpolarizability : an ab initio Study of Acetylene, Ethylene, and Ethane, in Int. J. Quantum Chemistry, volume 80, pp. 871
Olivier QUINET, Benoît CHAMPAGNE
2000
Electronic and vibrational first hyperpolarizabilities of polymethineimine oligomers, in Journal of molecular structure (Theochem), volume 529, pp. 65-71
Eric PERPÈTE, Benoît CHAMPAGNE, Denis JACQUEMIN
2000
Structure and nonlinear electrical properties of squaric acid derivatives: a theoretical study of the conformation and deprotonation effects, in Journal of molecular structure (Theochem), volume 528, pp. 151-159
M. SPASSOVA, T. KOLEV, I. KANEV, Denis JACQUEMIN, Benoît CHAMPAGNE
2000
Electric field simulation of substituents in donor-acceptor polyenes: a comparison with ab initio predictions for dipole moments, polarizabilities, and hyperpolarizabilities, in Journal of the American chemical society, volume 122, pp. 8007-8012
Bernard KIRTMAN, Benoît CHAMPAGNE, David BISHOP
2000
Vibrational second hyperpolarizability of symmetrically substituted quadrupolar pi-conjugated systems, in Journal of optics. A: Pure and applied optics, volume 2, pp. 247-254
Eric PERPÈTE, Olivier QUINET, Benoît CHAMPAGNE
2000
Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems, in Journal of physical chemistry. A, volume 104, issue 20, pp. 4755-4763
Benoît CHAMPAGNE, Eric PERPÈTE, Denis JACQUEMIN, Stan VAN GISBERGEN, Evert-Jan BAERENDS, Chirin SOUBRA-GHAOUI, Kathleen ROBINS, Bernard KIRTMAN
2000
Large vibrational nonlinear optical properties of C60: a combined Hartree-Fock/density-functional approach, in Physical review. B, volume 61, issue 19, pp. 13137-13143
Eric PERPÈTE, Benoît CHAMPAGNE, Bernard KIRTMAN
2000
Correlated frequency-dependent electronic first hyperpolarizability of small push-pull conjugated chains, in Chemical physics letters, volume 319, pp. 327-334
Denis JACQUEMIN, Benoît CHAMPAGNE, Christof HÄTTIG
2000
Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers, in Journal of chemical physics, volume 112, issue 2, pp. 1011-1019
Benoît CHAMPAGNE, Josep LUIS, Miquel DURAN, Jose Luis ANDRÉS, Bernard KIRTMAN
2000
Comment on Calculation of ab initio dynamic hyperpolarizabilities of polymers:: [J. Chem. Phys. 110, 2717 (1999)], in Journal of chemical physics, volume 112, issue 3, pp. 1616-1617
Denis JACQUEMIN, Benoît CHAMPAGNE
1999
Ab initio polarizability and first hyperpolarizability of a push-pull polyene in the sum-over-states CI singles scheme, in Comptes rendus de l'Académie bulgare des sciences, volume 50, issue 6, pp. 79-82
Benoît CHAMPAGNE, David H. MOSLEY, Jean-Marie ANDRÉ, M. SPASSOVA, V. MONEV, I. KANEV
1999
Vibrational versus electronic first hyperpolarizabilities of pi-conjugated organic molecules: an ab initio Hartree-Fock investigation upon the effects of the nature of the linker, in Chemical physics, volume 245, pp. 213-226
Benoît CHAMPAGNE, Bernard KIRTMAN
1999
Long-range effects in optimizing the geometry of stereoregular polymers. 1: Formalism, in Journal of chemical physics, volume 111, issue 12, pp. 5306-5323
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE
1999
Long-range effects in optimizing the geometry of stereoregular polymers. 2: Hydrogen fluoride chains as a working example, in Journal of chemical physics, volume 111, issue 12, pp. 5324-5330
Denis JACQUEMIN, Jean-Marie ANDRÉ, Benoît CHAMPAGNE
1999
Towards the calculations of polarizabilities of stereoregular polymers, in Advances in quantum chemistry, volume 35, pp. 95-110
Benoît CHAMPAGNE, David H. MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ
1999
Asymmetric unit cell polymers with large fist hyperpolarizabilities, in Synthetic metals, volume 101, pp. 490-491
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1999
An ab initio time-dependent Hartree-Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum model, in Chemical physics, volume 238, pp. 153-163
Benoît CHAMPAGNE, Benedetta MENNUCCI, Maurizio COSSI, Roberto CAMMI, Jacopo TOMASI
1999
Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations, in Journal of molecular structure (Theochem), volume 487, pp. 39-45
Eric PERPÈTE, Benoît CHAMPAGNE
1999
Electric field dependence of the exchange-correlation potential in molecular chains, in Physical review letters, volume 83, issue 4, pp. 694-697
S. J. A. VAN GISBERGEN, P. R. T. SCHIPPER, O. V. GRITSENKO, E. J. BAERENDS, J. G. SNIJDERS, Benoît CHAMPAGNE, Bernard KIRTMAN
1999
Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene, in Chemical physics letters, volume 305, pp. 132-138
Bernard KIRTMAN, Clifford E. DYKSTRA, Benoît CHAMPAGNE
1999
Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations, in Journal of chemical physics, volume 111, issue 3, pp. 875-884
Josep M. LUIS, Miquel DURAN, Jose L. ANDRÉS, Benoît CHAMPAGNE, Bernard KIRTMAN
1999
Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains, in International journal of quantum chemistry, volume 75, pp. 441-447
Benoît CHAMPAGNE, Eric PERPÈTE
1999
In situ monitoring of the self-assembly of p-nitroanilino terminated thiol on gold:a study by IR-vis sum-frequency generation spectroscopy, in Physica Status Solidi A , volume 175, issue 1, pp. 129-136
Christophe HUMBERT, Manfred BUCK, Anna CALDERONE, Jean-Pol VIGNERON, Vincent MEUNIER, Benoît CHAMPAGNE, Wan-Quan ZHENG, Abderrahmane TADJEDDINE, Paul THIRY, André PEREMANS
1998
Vibrational Versus Electronic First Hyperpolarizabilities of Mono- and Disubstituted Benzenes: An Ab Initio Coupled Hartree-Fock Investigation, in International Journal of Quantum Chemistry, volume 65, pp. 689-696
Benoît CHAMPAGNE
1998
Double harmonic vibrational second hyperpolarizabilities of polyyne chains, in Journal of Molecular Structure (Theochem), volume 425, pp. 115-122
Eric PERPÈTE, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Bernard KIRTMAN
1998
Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains, in Journal of chemical physics, volume 109, issue 11, pp. 4624-4637
Eric PERPÈTE, Jean-Marie ANDRÉ, Benoît CHAMPAGNE
1998
Ab initio determination of the nuclear relaxation contribution to the second hyperpolarizability of carbon disulfide, in Chemical physics letters, volume 287, pp. 185-188
Benoît CHAMPAGNE
1998
Static first hyperpolarizability of small all-trans polymethincimine oligomers: basis set and electron correlation effects, in Journal of molecular structure (Theochem), volume 425, pp. 69-79
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1998
Vibrational frequencies of H2O and CO2 from Car-Parinello molecular dynamics, in Journal of molecular structure (Theochem), volume 425, pp. 95-100
Valérie WATHELET, Benoît CHAMPAGNE, David H. MOSLEY, Eric PERPÈTE, Jean-Marie ANDRÉ
1998
Relationship between static vibrational and electronic hyperpolarizabilities of pi-conjugated push-pull molecules within the two-state valence-bond charge-transfer model, in Journal of chemical physics, volume 109, issue 22, pp. 9987-9994
David BISHOP, Benoît CHAMPAGNE, Bernard KIRTMAN
1998
Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics, in Chemical physics letters, volume 275, pp. 506-512
Valérie WATHELET, Benoît CHAMPAGNE, David H. MOSLEY, Jean-Marie ANDRÉ, Sandro MASSIDDA
1998
Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities, in Journal of chemical physics, volume 107, issue 15, pp. 5780-5787
David M. BISHOP, Bernard KIRTMAN, Benoît CHAMPAGNE
1998
Vibrational second hyperpolarizability of CH4-nFn molecules with n=0-4, in Journal of chemical physics, volume 109, issue 24, pp. 10594-10602
Olivier QUINET, Benoît CHAMPAGNE
1998
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: an ab initio investigation of polyacetylene chains, in Journal of chemical physics, volume 109, issue 23, pp. 10489-10498
Benoît CHAMPAGNE, Eric PERPÈTE, Stan J. A. VAN GISBERGEN, Evert-Jan BAERENDS, Jaap G. SNIJDERS, Chirine SOUBRA-GHAOUI, Kathleen A. ROBINS, Bernard KIRTMAN
1998
Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree-Fock calculations, in Journal of chemical physics, volume 109, issue 15, pp. 6450-6455
Benoît CHAMPAGNE, Bernard KIRTMAN
1998
Ab initio band structure of polymethinemine isomers, in Journal of chemical physics, volume 108, issue 3, pp. 1023-1030
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1998
Moller-Plesset evaluation of the static first hyperpolarizability of polymethineimine, in Chemical physics letters , volume 284, pp. 24-30
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1998
Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules, in International reviews in physical chemistry, volume 16, issue 4, pp. 389-420
Bernard KIRTMAN, Benoît CHAMPAGNE
1998
Ab initio determination of the vibrational and electronic first hyperpolarizabilities of reference compounds for non-linear optical (NLO) applications: 3-methyl 4-nitropyridine 1-oxyde (POM) and N-(4-nitrophenyl)-(L)-prolinol (NPP), in Journal of the chemical society. Faraday transactions , volume 94, issue 11, pp. 1547-1553
Benoît CHAMPAGNE, Eric PERPÈTE, Thierry LEGRAND, Denis JACQUEMIN, Jean-Marie ANDRÉ
1998
Dimerization versus complexation of triethylaluminum and diethylaluminum chloride: an ab initio determination of structures, energies of formation, and vibrational spectra, in Journal of molecular structure (Theochem), volume 454, pp. 149-159
Benoît CHAMPAGNE, David H. MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ, Albert BERNARD, Serge BETTONVILLE, Philippe FRANÇOIS, Ardéchir MOMTAZ
1998
Nonresonant frequency dispersion of the electronic second hyperpolarizability of All-Trans polysilane chains: an ab initio TDHF oligomeric approach, in International journal of quantum chemistry, volume 70, pp. 751-761
Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ
1997
Electron Correlation Effects upon the Static (Hyper)polarizabilities of Push-Pull Conjugated Polyenes and Polyynes, in International Journal of Quantum Chemistry, volume 65, pp. 679-688
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1997
Cluster size effects in models of the active site for stereospecific heterogeneous Ziegler-Natta polymerization, in Journal of molecular catalysis. A: Chemical, volume 119, issue 1446, pp. 235-244
David H. MOSLEY, Caroline DENIL, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1997
Ab initio coupled Hartree-Fock investigation of the static first hyperpolarizability of model all- trans- polymethineimine oligomers of increasing size, in Journal of physical chemistry A, volume 101, issue 17, pp. 3158-3165
Benoît CHAMPAGNE, Denis JACQUEMIN, Jean-Marie ANDRÉ
1997
Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains: II. Effects of conformation and of substitution by donor/acceptor end groups, in Journal of chemical physics, volume 107, issue 13, pp. 5076-5087
Denis JACQUEMIN, Benoît CHAMPAGNE, Bernard KIRTMAN
1997
Static electronic and vibrational polarizabilities of poly(dimethylsilane) chains, in Journal of molecular structure (Theochem), volume 391, pp. 67-73
Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ
1997
Electronic properties of flavins: inplications on the reactivy and absorbtion properties of flavoproteins, in International journal of quantum chemistry , volume 64, pp. 721-733
Johan WOUTERS, François DURANT, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1997
Analysis of the vibrational static and dynamic second hyperpolarizabilies of Polyacetylene chains, in Synthetic metals, volume 85, pp. 1047-1050
Benoît CHAMPAGNE, Eric PERPÈTE, Jean-Marie ANDRÉ, Bernard KIRTMAN
1997
Linear and nonlinear polarizabilities of polydiacetylene and polybutatriene chains: an ab initio coupled Hartree-Fock investigation, in Journal of chemical physics, volume 107, issue 7, pp. 2463-2480
Eric PERPÈTE, Benoît CHAMPAGNE, Bernard KIRTMAN
1997
Vibrations and soliton dynamics of positively charged polyacetylene chains, in Journal of chemical physics, volume 107, issue 14, pp. 5433-5444
Benoît CHAMPAGNE, E. DEUMENS, Y. ÖHRN
1996
Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes, in Physical review. B, volume 54, issue 4, pp. 2381-2389
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ
1996
Vibrational polarizability and hyperpolarizability of p-nitroaniline, in Chemical physics letters, volume 261, pp. 57-65
Benoît CHAMPAGNE
1996
Electron correlation effects on the static longitudinal second hyperpolarizability of polymeric chains: Møller-Plesset perturbation theory investigation of hydrogen model chains, in Journal of chemical physics, volume 105, issue 9, pp. 3592-3603
Benoît CHAMPAGNE, David MOSLEY
1996
Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups, in Synthetic metals, volume 80, pp. 205-210
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1996
Role of collective modes in vibrational polarizabilities and hyperpolarizabilities of polyacetylene and other quasilinear polymers, in Journal of chemical physics, volume 104, issue 11, pp. 4125-4136
Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1996
Ab initio dynamic polarizabilities of polymers. I: Hydrogen chain models, in International journal of quantum chemistry, volume 57, pp. 811-821
Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Yngve ÖHRN
1996
Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains, in Chemical physics letters, volume 248, pp. 301-308
Benoît CHAMPAGNE, Hervé VANDERHOEVEN, Eric PERPÈTE, Jean-Marie ANDRÉ
1996
Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups, in Synthetic metals, issue 80, pp. 205-210
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1996
Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains, in Chemical physics, volume 213, pp. 217-228
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ, Bernard KIRTMAN
1996
Quantum chemical evaluation of the knee angle in the (5,5)-(9,0) coiled carbon tubule, in Journal of Physics. B: Atomic, molecular and optical physics, volume 29, pp. 4915-4924
Antonio FONSECA, Eric PERPÈTE, Pascal GALET, Benoît CHAMPAGNE, Janos B.NAGY, Jean-Marie ANDRÉ, Philippe LAMBIN, Amand LUCAS
1996
Comment on Size consistency and size extensivity of linear response properties using the perturbed electron propagator: [J. chem. phys. 102, 8967 (1995)], in Journal of chemical physics, volume 104, issue 3, pp. 1166-1167
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ, Yngve ÖHRN
1995
Molecular orbital expressions for approximate uncoupled Hartree-Fock second hyperpolarizabilities: a Pariser-Parr-Pople assessment for model polyacetylene chains, in Chemical physics, volume 197, pp. 107-127
Denis JACQUEMIN, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1995
On the convergence of the exchange-like sums in the Random phase approximation applied to stereoregular polymers, in International journal of quantum chemistry, volume 29, pp. 429-435
Benoît CHAMPAGNE, Joseph FRIPIAT, David MOSLEY, Jean-Marie ANDRÉ
1994
Electronic and vibrational polarizabilities of Buckminsterfullerene, in Bulletin de la Société Chimique de Belgique, volume 103, pp. 135-141
Eric PERPÈTE, Jean-Marie ANDRÉ, Benoît CHAMPAGNE, Patrick SENET, Philippe LAMBIN, Amand LUCAS
1994
Ab initio quantum chemical calculations of polarizabilities of polymeric systems, in Nonlinear optics, volume 6, pp. 229-261
Benoît CHAMPAGNE, Joseph FRIPIAT, Jean-Marie ANDRÉ
1994
Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chains, in International journal of quantum chemistry, issue 28, pp. 451-467
David MOSLEY, Joseph FRIPIAT, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1993
Efficient computation of electron-repulsion integrals in ab initio studies of polymeric systems, in International journal of quantum chemistry, volume 27, pp. 793-806
David MOSLEY, Joseph FRIPIAT, Benoît CHAMPAGNE, Jean-Marie ANDRÉ
1993
Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: application to model hydrogen chains, in International journal of quantum chemistry, volume 46, pp. 1-17
Benoît CHAMPAGNE, David MOSLEY, Joseph FRIPIAT, Jean-Marie ANDRÉ
1992
Electronic characterization of all-trans polyethylene, in Physicalia magazine, volume 14, issue 2, pp. 123-153
Benoît CHAMPAGNE, Joseph FRIPIAT, Jean-Marie ANDRÉ
1992
From uncoupled to coupled Hartree-Fock polarizabilities of infinite polymeric chains: Pariser-Parr-Pople applications to the polyacetylene chains, in Journal of chemical physics, volume 96, issue 11, pp. 8330-8337
Benoît CHAMPAGNE, Joseph FRIPIAT, Jean-Marie ANDRÉ
1989
An ab initio study of the equilibrium geometry and electric polarizability of polyethylene, polysilane, polyacetylene and polysilylene model compounds, in Bulletin de la Société chimique de Belgique, volume 98, issue 9-10, pp. 811-815
Joseph DELHALLE, Benoît CHAMPAGNE, Magdalena DORY, Joseph FRIPIAT, Jean-Marie ANDRÉ

Actes de colloques

2010
Raman optical activity study of the signatures associated to (TG)N and (GG)N conformations of isotactic polypropylene chains using mode localization method, in XXII International Conference on Raman Spectroscopy, collection AIP Conference Proceedings, volume 1267, pp. 100-101
Vincent LIÉGEOIS, Christoph JACOB, Benoît CHAMPAGNE, Markus REIHER
2009
Analytical time-dependent Hartree-Fock scheme to evaluate the vibrational (hyper)polarizabilities, in Computational methods in science and engineering: advances in computational science, collection AIP conference proceedings, volume 1148, pp. 693-696
Vincent LIÉGEOIS, Benoît CHAMPAGNE
2009
Methods for simulating and interpreting vibrational spectra of molecules, in Computational methods in science and engineering: advances in computational science, collection AIP conference proceedings, volume 1108, pp. 30-42
Benoît CHAMPAGNE, Julien GUTHMULLER, Vincent LIÉGEOIS, Olivier QUINET

Thèses

2001
Elaboration de méthodes de chimie quantique pour l'évaluation des hyperpolarisabilités vibrationnelles: conséquences pour l'optique non linéaire
Benoît CHAMPAGNE