Benoît Champagne

Laboratoire de Chimie Théorique
Facultés Universitaires Notre-Dame de la Paix (FUNDP)
Unité Chimie Physique Théorique et Structurale (UGPTA)
Rue de Bruxelles, 61, B-5000 NAMUR (Belgium)
Tél. : 32 - (0)81 - 724554
Fax : 32 - (0)81 - 724567
e-mail :

 Research subject




Theoretical Study of the Evolution of Electronic Properties, Polarizabilities and Hyperpolarizabilities, in Homologous Series of Model Compounds.

Ph.D. Thesis (1992) :

Elaboration of Quantum Chemistry Procedures to Evaluate the Polarizabilities of Stereoregular Polymers.

Thesis of "Agrégation de l'Enseignement Supérieur" (2001) :

Elaboration of Quantum Chemistry Methods for the Evaluation of Vibrational Hyperpolarizabilities - Consequences for Nonlinear Optics.




J.M. André, D.H. Mosley, M.C. André, B. Champagne, E. Clementi, J.G. Fripiat, L. Leherte, L. Pisani, D.P. Vercauteren, and M. Vra ko

J.M. André, D.H. Mosley, M.C. André, B. Champagne, E. Clementi, J.G. Fripiat, L. Leherte, L. Pisani, D.P. Vercauteren, and M. Vra ko


Representative Articles




  •  B. Kirtman and B. Champagne
  • Nonlinear Optical Properties of Quasilinear Conjugated Oligomers/polymers Int. Rev. Phys. Chem. 16, 389-420 (1997).


  •   O. Quinet and B. Champagne

    Vibrational Second Hyperpolarizability of CH4-nFn Molecules with n = 0-4, J. Chem. Phys. 109, 10594-10602 (1998).


  •   B. Kirtman, C. Dykstra, and B. Champagne

    Major Intermolecular Effects on Nonlinear Electrical Response in a Hexatriene Model of Solid State Polyacetylene, Chem. Phys. Lett. 305, 132-138 (1999)


  •   S.J.A. van Gisbergen, P.R.T. Schipper, O.V. Gritsenko, E.J. Baerends, J.G. Snijders, B. Champagne, and B. Kirtman

    Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains, Phys. Rev. Lett. 83, 694-697 (1999).






  •   B. Kirtman, B. Champagne, and D.M. Bishop

    Electric Field Simulation of Substituents in Donor-Acceptor Polyenes: A Comparison with ab initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities, J. Am. Chem. Soc. 113, 8007-8012 (2000).


  •   J.L. Luis, M. Duran, B. Champagne, and B. Kirtman

    Determination of Vibrational Polarizabilities and Hyperpolarizabilities using Field Induced Coordinates, J. Chem. Phys. 122, 5203-5213 (2000).


  •   P. Fischer, D.S. Wiersma, R. Righini, B. Champagne, and A.D. Buckingham

    Three-Wave Mixing in Chiral Liquids, Phys. Rev. Lett. 85, 4253-4256 (2000).


  •   B. Champagne and B. Kirtman

    Theoretical Aspects of Conjugated Organic Molecules and Polymers for NLO devices, in Handbook of Advanced Electronic and Photonic Materials, edited by H.S. Nalwa (Academic Press, San Diego, 2001), Vol. 9, Chap. 2, 63-126.


  •   V. Cavillot and B. Champagne

    Time-Dependent Density Functional Theory Simulation of UV/visible Absorption Spectra of Zirconocene Catalysts, Chem. Phys. Lett. 354, 449-457 (2002).


  •   D. Jacquemin, B. Champagne, J.M. André, E. Deumens, and Y. Öhrn

    Integral Algorithm and Density Matrix Integration Scheme for ab initio Band Structure Calculations on Polymeric Systems, J. Comput. Chem. 23, 1430-1444 (2002).


  •   B.Champagne and D.M. Bishop

    Calculations of Nonlinear Optical Properties for the Solid State, Adv. Chem. Phys. 126, 41-92 (2003).


  •   M. Trabelsi, M. Salem, and B.Champagne

    Investigation of the configuration of alkyl phenyl ketone phenylhydrazones from ab initio 1H NMR chemical shifts, Org. Biomol. Chem. 1, 3839-3844 (2003).


  •   M. Nakano, T. Nitta, K. Yamaguchi, B. Champagne, and E. Botek

    Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral pi-conjugated system, J. Phys. Chem. A 108, 4105-4111 (2004).


  •   B. Champagne, J.M. André, E. Botek, E. Licandro, S. Maiorana, A. Bossi, K. Clays, and A. Persoons

    Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses, CHEMPHYSCHEM 5, 1438-1442 (2004).


  •   O. Quinet, B. Champagne, and V. Rodriguez

    Polarization effects on the hyper-Raman spectra of carbon tetrachloride: a joint experimental-theoretical study, J. Chem. Phys. 121, 4705-4710 (2004).


  •   M. Guillaume, E. Botek, B. Champagne, F. Castet, and L. Ducasse

    Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxide (POM) crystal, J. Chem. Phys. 121, 7390-7400 (2004).


  •   A.A. Mani, Z. D. Schultz, Y. Caudano, B. Champagne, C. Humbert, L. Dreesen, A.A. Gewirth, J.O. White, P.A. Thiry, and A. Peremans

    Orientation of Thiophenol Adsorbed on Silver Determined by Nonlinear Vibrational Spectroscopy of the Carbon Skeleton, J. Phys. Chem. B 108, 16135-16138 (2004).





  •   B. Champagne

    Ab Initio Polymer Quantum Theory, in Molecular Simulation Methods for Predicting Polymer Properties, edited by V. Galiatsatos (Wiley & Sons, New York, 2005), 1-46.


  •   O. Quinet, V. Liegeois, and B. Champagne

    TDHF schemes for evaluating the dipole-quadrupole polarizability and its geometry derivatives, J. Chem. Theory Comput. 1, 444-452 (2005).


  •   F. Bulat, A. Toro-Labbe, B. Champagne, B. Kirtman, and W. Yang

    DFT (Hyper)polarizabilities of push-pull pi-conjugated systems. Treatment of exact exchange and role of correlation, J. Chem. Phys. 123, 014319 (2005).


  •   Ph. d'Antuono, E. Botek, B. Champagne, J. Wieme, M.F. Reyniers, Guy B. Marin, P.J. Adriaensens, and J. M. Gelan

    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).


  •   M. Guillaume and B. Champagne

    Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model, Phys. Chem. Chem. Phys. 7, 3284 - 3289 (2005).


  •   C. Desmarets, B. Champagne, A. Walcarius, C. Bellouard, R. Omar-Amrani, A. Ahajji, Y. Fort, and R. Schneider

    Facile Synthesis and Characterization of Naphthidines as a New Class of Highly Nonplanar Electron Donors Giving Robust Radical Cations, J. Org. Chem. 71, 1351-1361 (2006).


  •   M. Nakano, R. Kishi, N. Nakagawa, S. Ohta, H. Takahashi, S.I. Furukawa, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, S. Yamada, and K. Yamaguchi

    Second Hyperpolarizabilities of Bisimidazole and Bistriazole Benzenes : Diradical Character and Spin State Dependences, J. Phys. Chem. A 110, 4238-4243 (2006).


  •   L. Sanguinet, J.L. Pozzo, M. Guillaume B. Champagne, F. Castet, L. Ducasse, E. Maury, J. Soulié F. Mancois, F. Adamietz, and V. Rodriguez

    Acidoswitchable NLO-phores : benzimidazolo[2,3-b]oxazolidines, J. Phys. Chem. B 110, 10672-10682 (2006).


  •   B. Champagne, M. Guillaume, and F. Zutterman

    TDDFT Investigation of the Optical Properties of Cyanine Dyes, Chem. Phys. Lett. 425, 105-109 (2006).


  •   B. Champagne and B. Kirtman

    Alternative Sum-Over-States expressions for the first hyperpolarizability of push-pull pi-conjugated systems, J. Chem. Phys. 125, 024101 (7 pages) (2006).


  •   Ph. d'Antuono, E. Botek, B. Champagne, M. Spassova, and P. Denkova

    Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes, J. Chem. Phys. 125, 144309 (2006).


  •   E. Lamparska, V. Liégeois, O. Quinet, and B. Champagne

    Theoretical determination of the vibrational Raman optical activity signatures of helical polypropylene chains, Chem. Phys. Chem. 7, 2366-2376 (2006).


  •   E. Botek, F. Castet, and B. Champagne

    Theoretical Investigation of the Second-Order Nonlinear Optical Properties of Helical Pyridine-Pyrimidine Oligomers, Chem. Eur. J. 12, 8687-8695 (2006).


  •   A. Rogowska, S. Kuhl, R. Schneider, A. Walcarius, and B. Champagne

    Theoretical Investigation of the EPR Hyperfine Coupling Constants in Amino Derivatives, PCCP 9, 828-836 (2007).


  •   F. Perreault, B. Champagne, and A. Soldera

    Theoretical Design of Sulfinate-Based Ferroelectric Liquid Crystals Displaying Second-Order Nonlinear Optical Properties, Chem. Phys. Lett. 440, 116-120 (2007)


  •   M. Nakano, R. Kishi, S. Ohta, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, E. Botek, and B. Champagne

    Enhancement of the Third-Order Nonlinear Optical Properties of Symmetric Diradical Systems: Relation with the Magnetic Interaction, Phys. Rev. Lett. 99, 033001 (2007).


  •   M. Miura, Y. Aoki, and B. Champagne

    Assessment of Time-Dependent Density Functional Schemes for Computing the Oscillator Strengths of Benzene, Phenol, Aniline, and Fluorobenzene, J. Chem. Phys. 127, 084103 (2007).


  •   R. Kishi, M. Nakano, S. Ohta, A. Takebe, M. Nate, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, and E. Botek

    Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems, J. Chem. Theor. Comput. 3, 1699-1707 (2007)


  •   J. Guthmuller and B. Champagne

    Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents, J. Chem. Phys. 127, 164507 (2007).


  •   E. Botek and B. Champagne

    Circular dichroism of helical structures using semiempirical methods, J. Chem. Phys. 127, 204101 (2007).


  •   V. Liégeois, K. Ruud, and B. Champagne

    An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra, J. Chem. Phys. 127, 204105 (2007).


  •   B. Jansik, A. Rizzo, H. AAgren, and B. Champagne

    trong two-photon circular dichroism of in helicenes : a theoretical investigation, J. Chem. Theor. Comput. 4, 457-467 (2008).


  •   B. Kirtman, S. Bonness, A. Ramirez-Solis, B. Champagne, H. Matsumoto, and H. Sekino

    Calculation of electric dipole (hyper)polarizabilities by the long-range-correction scheme in density functional theory. Polydiacetylene/Polybutatriene oligomers, J. Chem. Phys. 128, 114108 (2008).


  •   A. Plaquet, M. Guillaume, B. Champagne, F. Castet, L. Ducasse, J.L. Pozzo, and V. Rodriguez

    In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches, PCCP 9, 6223-6332 (2008).


  •   J. Guthmuller and B. Champagne

    Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory: Vibronic and Solvent Effects, J. Phys. Chem. A 112, 3215-3223 (2008).


  •   A. Bossi,E. Licandro, S. Maiorana, C. Rigamonti, S. Righetto, G.R. Stephenson, M. Spassova,E. Botek, and B. Champagne

    Theoretical and Experimental Investigation of Electric Field Induced Second Harmonic Generation in Tetrathia[7]helicenes, J. Phys. Chem. C 112, 7900-7907 (2008).


  •   V. Liégeois, B. Champagne, and P. Lazzeretti

    Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power, J. Chem. Phys. 128, 244107 (2008).


  •   I. Asselberghs, C. Flors, L. Ferrighi, E. Botek, B. Champagne, H. Mizuno, R. Ando, A. Miyawaki, J. Hofkens, M. Van der Auweraer, and K. Clays

    Second-harmonic generation in GFP-like proteins, J. Am. Chem. Soc. 130, 15713-15719 (2008).


  •   Ph. d'Antuono, E. Botek, B. Champagne, J. Wieme, M.F. Reyniers, G.B. Marin, P.J. Adriaensens, and J.M. Gelan

    A Joined Theoretical-Experimental Investigation on the 1H and 13C NMR Signatures of Defects in Poly(vinyl chloride), J. Phys. Chem. B 112, 14804-14818 (2008).


  •   F. Mancois, J.L. Pozzo, F. Adamietz, V. Rodriguez, L. Ducasse, F. Castet, A. Plaquet, and B. Champagne

    Multi-Addressable Molecular Switches with Large Nonlinear Optical Contrast, Chem. Eur. J. 15, 2560-2571 (2009).


  •   M. Matena, A. Llanes-Pallas, M. Enache, T. Jung, J. Wouters, B. Champagne, M. Stöhr, and D. Bonifazi

    Conformation-controlled Networking of H-bonded Assemblies on Surfaces, Chem. Commun 3525-3527 (2009).


  •   J. Guthmuller, F. Cecchet, D. Lis, Y. Caudano, A.A. Mani, P.A. Thiry, A. Peremans, and B. Champagne

    Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: Application to p-nitrothiophenol and 2,4-dinitroaniline, ChemPhysChem 10, 2132-2142 (2009).


  •   M. Nakano, K. Yoneda, R. Kishi, S. Bonness, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, E. Botek, and B. Champagne

    Remarkable Two-Photon Absorption in Open-Shell Singlet Systems, J. Chem. Phys. 131, 114316 (2009).


  •   J. Guthmuller, F. Zutterman, and B. Champagne

    Multimode simulation of dimer absorption spectra and exciton coupling energies from first principle calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimer, J. Chem. Phys. 131, 154302 (2009).


  •   J. Guthmuller, B. Champagne, C. Moucheron, and A. Kirsch-De Mesmaeker

    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, J. Phys. Chem. 114, 511-520 (2010).



    Last modifications: January 2010 -