Membre du personnel

Benoît CHAMPAGNE

Dr.

Téléphone: 081/724554, 081/724554
Fax: 081/725454
Mail:
Web: Autre site personnel

Charges aux FUNDP

Département de chimie (Académique)
Interuniversity Scientific Computing Facility (Directeur)
Laboratoire de chimie théorique (Académique)
Unité de chimie physique théorique et structurale (Académique)
Conseil de la faculté des sciences (Membre)
Bureau de la faculté des sciences (Membre)

Diplômes

Docteur (avec thèse)

Agrégé de l'Enseignement Supérieur

Domaines de compétences

Chimie Théorique,

Structure électronique et propriétés moléculaires et polymères,

Optique Nonlinéaire,

Spectroscopies Vibrationnelles et Electroniques

Charges externes

Rapporteur pour de nombreuses revues internationales
Directeur de Rédaction de Chimie Nouvelle
membre de l'Editorial Board de l'International Journal of Quantum Chemistry (Wiley Interscience)
Membre du Management committee of the COST Actions D26 and P8.
Membre de l'Editorial Board du Journal of Computational Modeling in Sciences and engineering (IOS)
Membre de l'Editorial Board de Theoretical Chemistry Accounts (Springer Verlag).
Membre du Comité de Programme NMP du 6ème Programme-Cadre de Recherche de la Commission européenne

Distinctions

Lauréat du Prix IBM Belgium d'Informatique - Thèse de Doctorat - 1994.

Lauréat du Louis Melsens de l'Académie des Sciences de belgique (2000).

Prix du Concours annuel de 2001 de l¿Académie Royale de Belgique, Groupe III ¿ Chimie pour le mémoire " Étude théorique de la contribution vibrationnelle aux premières hyperpolarisabilités électriques de composés organiques " répondant à la demande d¿une " étude théorique ou expérimentale de la contribution vibrationnelle aux premières hyperpolarisabilités électriques de composés organiques ".

Prix Wiley-IJQC, 27 février 2002, St Augustine, Floride.

Prix triennal 2002 de la Société Royale de Chimie

Activités organisées

Formation : ICCMSE 2007 Organisation du Symposium "Multiscale simulations for materials and life sciences" [40 speakers] avec M. Nakano, F. Castet, et H. Takahashi (Corfou, Grèce, 2007)
Conférence : Annual Meeting of the Belgian Polymer Group (Houffalize, 2007)
Conférence : Présentation de la conférence intitulée « Ab Initio Methods for Simulating and Interpreting hyper-Raman Spectra of Molecules »,lors de l'ICCMSE 2006 Membre du comité d'organisation (Chania, Crête, Grèce, 2006)
Conférence : Mini-Symposium sur "Simulations of Nonlinear Optical Properties for the Solid State " (Vouliagmeni, Greece, 2004)
Conférence : « Simulation Approaches for Investigating the Reaction Mechanisms and Properties of Polymers » (, 2003): one-day meeting of the Polymer Division of the Royal Chemical Society
Réunion : COST D26, Working Group 10 meeting (Namur, 2002): talk"Simulations of vibrational Raman and hyperRaman spectra"

Activités avec contribution

Conférence : Présentation de la conférence intitulée « Ab Initio Polymer Quantum Theory : Structural and Vibrational Properties », lors du 43rd Symposium on Theoretical Chemistry (Saarbrücken, 2007)

Conférence : Présentation de la conférence intitulée « Modeling vibrational spectroscopies», lors du Symposium on Molecular Theory for Real Systems (Kyoto, Japon, 2007)

Conférence : Présentation de la conférence intitulée « hyper-Raman Spectroscopy: the interplay between theory and experiment », lors de la réunion de l'Ecole Doctorale Thématique du FNRS METAMORPHOSE (FUNDP, Namur, 2007)

Comité scientifique : Membre du jury de thèse de Karen van Cauter (Gand, 2007)

Séjour à l'étranger : Visite à L'université de Milan et présentation d'une conférence « Theoretical aspects on the design of molecules for nonlinear optics » (Milan, Italie, 2007)

Séjour à l'étranger : Séjour de recherche à l'Université de Sherbrooke et présentation d'une conférence « Theoretical and computational aspects of nonlinear optics: From molecules to crystals » (Sherbrooke, Québec, Canada, 2006)

Conférence : Présentation de la conférence intitulée « Unraveling the structure and properties of helical polymers: The interplay between theory and experiment », lors du 10th Japan-Belgium Seminar on Polymer Science (Liège, 2006)

Conférence : Présentation de la conférence intitulée « Investigations on Sum-Over-States expressions for the first hyperpolarizability of push-pull pi-conjugated systems », lors du Material-Oriented Quantum Chemistry Symposium (Osaka, Japon, 2006)

Conférence : Présentation de la conférence intitulée « About the evaluation of linear and nonlinear polarizabilities using DFT - recent and less recent aspects », lors du meeting COST D26 - WG 10 + chairman du WG 10 (Stockholm, Suède, 2006)

Conférence : Présentation de la conférence intitulée « Ab Initio Polymer Quantum Theory : Structural and Vibrational Properties », lors du 46th Sanibel Symposia (St Simons Island, Georgia, USA, 2006)

Conférence : Présentation d'une conférence intitulée « Nonlinear Optics: Design Aspects from Molecules to Materials » (ULg, 2005)

Conférence : Présentation de la conférence intitulée « Theoretical investigation of the nonlinear optical properties of chiral species », lors de l'ICCMSE 2005 Membre du comité d'organisation (Loutraki, Grèce, 2005)

Conférence : Présentation d'une conférence intitulée "Vibrational Spectroscopies and ab initio Simulations: The Raman Spectroscopy and its Nonlinear and Optically-Active Extensions", lors de SFC - Eurochem 2005. (Nancy (France), 2005)

Conférence : Présentation de la conférence intitulée "Quantum chemical tools for simulating and interpreting hyper Raman spectra",lors de l'ICAVS-3 (Delavan, Wisconsin, USA, 2005)

Conférence : ¿Quantum chemical approaches for simulating hyper Raman spectra¿, (Lunteren, Pays-Bas, 2005)

bijeenkomst van de CW-studiegroep Spectroscopie en Theorie

Séminaire : Séminaire résidentiel de la Faculté des Sciences Exposé : « La chiralité ou une autre dimension de la complexité moléculaire » Organisateur avec Vincent HALLET (Han-sur-Lesse, 2005)

Conférence : « Un voyage dans les spectroscopies vibrationnelles d¿hier, d¿aujourd¿hui et de demain » (UCL, Belgique, 2004)

école de doctorat de chimie de l'UCL

Conférence : « Quantum Theory and Simulation Aspects of the Design of Molecules for Nonlinear Optics Applications » (Vouliagmeni, Greece, 2004)

ICCMSE 2004

Conférence : Hyper-Raman Spectroscopy and Quantum Chemistry Simulations », (Vouliagmeni, Greece, 2004)

ICCMSE 2004

Séjour à l'étranger : Séjour de recherche au LPCM dans le cadre d'un projet CGRI (Bordeaux, France, 2004)

Formation : Vibrational spectroscopies and their simulations (Sofia, Bulgarie, 2004)

Séjour à l'étranger : Séjour de recherche à l'Académie bulgare des Sciences de Sofia, Institut de Chimie Organique, Laboratoire de Chimie Théorique (Sofia, Bulgarie, 2004)

Conférence : « From molecular structures to material properties : the in silico contribution » (liège, belgique, 2004)

annual SRC meeting

Conférence : « Quantum Theory and Design of Molecules for Nonlinear Optics », (Lucca, Italie, 2004)

?-TheoChem, a Conference in Honour of Professor Jacopo TOMASI,

Séjour à l'étranger : Séjour de recherche au LPCM de l'Université de Bordeaux dans le cadre d'un projet CGRI (Bordeaux, France, 2004)

Autre : Membre du jury d'agrégation de l'enseignement supérieur d'André PEREMANS (FUNDP, Namur, 2004)

Séjour à l'étranger : Séjour de recherche au Department of Chemistry, University of Ottawa (Ottawa, Canada, 2004)

Conférence : « Recent Aspects of Ab Initio Simulations of Vibrational Spectra » (Fribourg, Suisse, 2004)

Autre : Participation au jury de thèse de Gérard ZUBER, Université de Fribourg (Fribourg, Suisse, 2004)

Autre : Opponent for the PhD Thesis of Lasse Jensen (Groningen, Pays-Bas, 2004)

Conférence : « Theoretical Investigations on Helicenes », (Leuven, Belgique, 2004)

COST D14 joint meeting

Conférence : « Calculations of nonlinear optical properties for the solid state : the case of 2-methyl-4-nitroaniline crystal" ( Académie Bulgare des Sciences, Sofia, Bulgaria, 2003)

Séjour à l'étranger : Séjour de recherche à l' Académie des Sciences de Sofia, Institut de Chimie Organique, Laboratoire de Chimie Théorique dans le cadre d'un accord CGRI (Sofia, Bulgarie, 2003)

Autre : Membre du jury d'Habilitation à Diriger des Recherches de Vincent RODRIGUEZ (Bordeaux, France, 2003)

Conférence : « Ab Initio Simulations of Vibrational Raman, hyper-Raman, and Sum-Frequency Generation Spectra » (Tromsø-Trondheim (Norway), 2003)

A Coastal Voyage in Quantum Chemistry», Tromsø-Trondheim (Norway)

Conférence : « Ab Initio Simulations of Vibrational Spectra of Molecules », (Porto, Portugal, 2003)

« Computer Modelling of Chemical and Biological Systems », CERC3 meeting,

Conférence : "Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline (MNA) Clusters " (UCL, LLN (Belgique), 2003)

Exc!ting meeting

Conférence : Simulation des spectres de vibration par les méthodes de la chimie quantique: aspects méthodologiques et appliqués » (, Université de Bordeaux I, France, 2003)

Séjour à l'étranger : Collaboration CGRI avec le LPCM de l'Université de Bordeaux (Bordeaux, France, 2003)

Autre : Membre du jury de Thèse de Christophe HUMBERT (FUNDP, Namur, 2003)

Conférence : "Chimie in silico " (UCL, LLN (Belgique), 2003)

réunion ICAFOC

Colloque : Colloque du Groupe Français de Spectroscopie Vibrationnelle, « Spectroscopies Raman et infrarouge des matériaux polymères » (Louvain-La-Neuve, 2002)

Simulation des spectres de vibration par les méthodes de la chimie quantique : aspects méthodologiques et appliqués

Séjour à l'étranger : Séjour de recherche à l'Académie Bulgare des Sciences (Sofia, 2002)

conférence : "Time-Dependent Density Functional Theory Simulation of UV/visible Absorption Spectra of Zirconocene Catalysts"

Conférence : von Humboldt research conference on computational chemistry (Velicko Turnovo, 2002)

conférence orale:"AB INITIO SIMULATIONS OF RAMAN AND HYPER-RAMAN SPECTRA"

Séjour à l'étranger : Dipartimento di Chimica e Chimica Industriale, Università di Pisa (Italy), Dir. : Professor Jacopo TOMASI.. (Pise, 2002)

travaux sur la simulation des effets de l'environnement sur les réponses moléculaires

Conférence : Réunion Annuelle de la Société Royale de Chimie, « La Chimie, une science d¿actualité» (Namur, 2002)

présentation de posters en collaboration avec V. Cavillot, M. Guillaume, O. Quinet et E. Botek

Conférence : 8ème rencontre des Chimistes théoriciens francophones (Strasbourg, 2002)

conférence:"SIMILATIONS AB INITIO DES SPECTRES RAMAN ET HYPER-RAMAN"

Conférence : WATOC 02 meeting (Lugano, 2002)

Poster:"Simulation of Raman and hyper-Raman spectra"

Autre : Membre du Jury de Thèse de Raphaël LEPLAE (FUNDP, Namur, 2002)

Conférence : Belgian Polymer Group meeting (Houffalize, 2002)

poster : "Time-Dependent Density Functional Theory Simulation of UV/visible Absorption Spectra of Zirconocene Catalysts"

Séjour à l'étranger : Department of Chemistry, University of Ottawa (Canada), Dir. : Prof. David M. BISHOP. (Ottawa, 2002)

rédaction d'un article de revue sur la détermination des réponses nonlinéaires de phases solides

Conférence : 42th Sanibel Symposia (Gainesville (Floride), 2002)

poster : "Ab initi simulations of Raman and hyperRaman spectra"

Conférence : Meeting on Nanotechnologies, Academy of Sciences (Bruxelles, 2002)

présentation d'un poster

Ab initio quantum chemical description of molecular wires and rectifyers

Séjour à l'étranger : Séjour à l'Université de Nantes (Université de Nantes, France, 2001)

Conférence : " Aspects Méthodologiques des Techniques Numériques et Analytiques de Différentiation - Applications en Optique non Linéaire et à la Spectroscopie Raman",

Autre : Membre du jury de thèse de Karine EVAIN (Nantes, France, 2001)

Séjour à l'étranger : Séjour à l'Université de Bordeaux I (Bordeaux, France, 2001)

Contribution orale: " Prédiction des Propriétés Optiques non Linéaires par les Méthodes de la Chimie Quantique : Méthodologie et Applications aux Molécules en Phase Gazeuse et aux Cristaux Moléculaires"

Séjour à l'étranger : Visitre à l'Académie Bulgare des Sciences de Sofia (Sofia, Bulgaria, 2001)

Contribution orale: " The pros and the cons in using Density Functional Theory Schemes for the Evaluation of Molecular Hyperpolarizabilities"

Conférence : XIVth Canadian Symposium of Theoretical Chemistry, (Ottawa, Canada, 2001)

Réunion : Annual meeting of the COST P2 Action (Budapest, Hungary, 2001)

Contribution orale: Theoretical Approach to the Design of Organic Molecular and Polymeric Nonlinear Optical Materials "

Conférence : VIth QSCP ( Bulgaria, Sofia, 2001)

Contribution orale: " Theoretical Approach to the Design of Organic Molecular and Polymeric Nonlinear Optical Materials "

Conférence : 221st ACS national meeting, (San Diego (California), USA, 2001)

" Field-Induced Geometrical Relaxation Effects in Molecular Rectifyers by ab initio Quantum Chemical Calculations "

Conférence : 221st ACS national meeting (San Diego (California), USA, 2001)

Contribution orale : " Multiple Taylor series expansions in geometry optimization of stereoregular polymers "

Activités avec simple participation

Comité scientifique : Membre du jury de thèse de Noan NIVARLET (Namur, 2007)
Séjour à l'étranger : Séjour à l'Université de Osaka (Osaka, 2007)
Séjour à l'étranger : Séjour de recherche à l'ISM de l'Université de Bordeaux I (Bordeaux, France, 2007)
Comité scientifique : Membre du jury de thèse de Javier PEREZ-MORENO (Leuven, 2007)
Comité scientifique : Membre du jury de thèse de Matej HALASA (Namur, 2007)
Séjour à l'étranger : Séjour à l'Université de Bordeaux I (LPCM) (Bordeaux, France, 2006)
Comité scientifique : Membre du jury de Thèse de Samia ZRIG (Leuven, 2006)
Séjour à l'étranger : Séjour de recherche au LPCM de l'Université de Bordeaux I (Bordeaux, 2006)
Comité scientifique : Membre du jury de Thèse de Jacques HAESLER (Fribourg (Suisse), 2006)
Comité scientifique : Membre du jury de Thèse de Slimane ZEGGARI (Lille (France), 2005)
Comité scientifique : Membre du jury HDR de Didier BÉGUÉ (Pau (France), 2005)
Séjour à l'étranger : Séjour de recherche au LPCM de l'Université de Bordeaux I (Bordeaux, 2005)
Comité scientifique : Membre du Jury de Thèse de Emmanuelle HENNEBICQ (UMH, Mons, 2005)
Comité scientifique : Membre du Jury de thèse de Meta VAN FAASSEN (Groningen (Nl), 2005)
Comité scientifique : Membre du Comité d'édition de Theorical Chemistry Accounts (, 2005)
Réunion : Kick-Off meeting of the P8 Cost Action « Materials and Systems for Optical Data Storage and Processing » (Berlin, 2002)
Séminaire : Chirality in Physics and Chemistry (Leuven, 2002): meeting dans le cadre du PAI 05/03
Conférence : Nonlinear Optical Properties of Interfaces (Nijmegen, Pays-Bas, 2001)
Conférence : Contact Forum WOG ¿ Density Functional Theory (KUL, Leuven, Belgique, 2001)

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 Si_n(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