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  Ab initio determination of the vibrational and electronic first hyperpolarizabilities of reference compounds for non-linear optical (NLO) applications. 3-Methyl 4-nitropyridine 1-oxide (POM) and N-(4-nitrophenyl)-(L)-prolinol (NPP)

  Champagne, B., Perpète, E. A., Legrand, T., Jacquemin, D. & André, J-M., 7 Jun 1998, In: Journal of the Chemical Society, Faraday Transactions. 94, 11, p. 1547-1553 7 p.

  Research output: Contribution to journal › Article › peer-review

  • 3-methyl-4-nitropyridine 1-oxide
  • prolinol
  • 4-nitrophenyl
  • Charge distribution
  • oxides

• Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models

  Champagne, B., André, J-M. & Öhrn, Y., 5 Mar 1996, In: International Journal of Quantum Chemistry. 57, 5, p. 811-821 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Excitation energy
  • Energy gap
  • Hydrogen
  • Extrapolation
  • Polarization

• Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set

  Bredas, J-L., André, J-M. & Delhalle, J., 1982, In: J. Molec. Struc. (Theochem). 87, p. 237-245 9 p.

  Research output: Contribution to journal › Article

• Ab initio Hartree-Fock investigation of π-conjugated compounds presenting large β^v/β^e ratio: Merocyanines

  Champagne, B., Legrand, T., Perpète, E. A., Quinet, O. & André, J-M., 1 Sep 1998, In: Collection of Czechoslovak Chemical Communications. 63, 9, p. 1295-1308 14 p.

  Research output: Contribution to journal › Article › peer-review

  • merocyanine
  • Molecules
  • Agglomeration

• Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains

  Champagne, B., Spassova, M., Jadin, J. B. & Kirtman, B., 1 Mar 2002, In: The journal of chemical physics. 116, 9, p. 3935-3946 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Polyacetylene Polymer
  • polyacetylene
  • Doping (additives)
  • Atoms
  • Alkalies

• Ab initio investigation of the electronic properties of coupled dithienylethenes

  Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In: Journal of Physical Chemistry Letters.

  Research output: Contribution to journal › Article › peer-review

• Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes

  Champagne, B., Mosley, D. H., Fripiat, J. G. & André, J-M., 1 Dec 1996, In: Physical Review B - Condensed Matter and Materials Physics. 54, 4, p. 2381-2389 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronic properties
  • polythiophene
  • Torsional stress
  • torsion
  • Ionization potential

• Ab Initio Investigation of the Hydration of Deprotonated Amino Acids

  Michaux, C., Wouters, J., Perpète, E. A. & Jacquemin, D., 1 Apr 2009, In: Journal of the American Society for Mass Spectrometry. 20, 4, p. 632-638 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Hydration
  • alanylglycine
  • Complexation
  • Amino Acids
  • Gibbs free energy

• Ab initio investigation of the n → π* transitions in thiocarbonyl dyes

  Jacquemin, D., Wathelet, V. & Perpète, E., 2006, In: Journal of physical chemistry A. 110, p. 9145-9152 8 p.

  Research output: Contribution to journal › Article

• Ab initio investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push-pull oligomers

  Perpète, E. & Jacquemin, D., 2007, In: International Journal of Quantum Chemistry. 107, p. 2066-2074 9 p.

  Research output: Contribution to journal › Article

• Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chains

  Mosley, D., Fripiat, J., Champagne, B. & André, J-M., 1994, In: International Journal of Quantum Chemistry. 28, p. 451-467 17 p.

  Research output: Contribution to journal › Article › peer-review

• Ab Initio Investigation of the Stereochemistry Effects on 1H and 13C NMR Chemical Shifts of Poly(vinyl chloride) Oligomers.

  D'Antuono, P., Botek, E., Champagne, B., Wieme, J., Reyniers, MF., Marin, G., Adriaensens, P. & Gelan, J., 2005, In: Chemical Physics Letters. 411, 1-3, p. 207-213 7 p.

  Research output: Contribution to journal › Article

• Ab initio investigation of the structures and properties of polyaminoborane

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

  Research output: Contribution to journal › Article

• Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules

  Champagne, B., Fischer, P. & Buckingham, A. D., 24 Nov 2000, In: Chemical Physics Letters. 331, 1, p. 83-88 6 p.

  Research output: Contribution to journal › Article › peer-review

  • propylene oxide
  • Excitation energy
  • Density functional theory
  • Ethylene Oxide
  • Arabinose

• Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether

  Quinet, O. & Champagne, B., 1 Mar 2004, In: Theoretical Chemistry Accounts. 111, 2-6, p. 390-394 5 p.

  Research output: Contribution to journal › Article › peer-review

  • dimethyl ether
  • Raman scattering
  • Ethane
  • ethylene
  • ethane

• Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n = 3–8)

  Champagne, B., Guillaume, M., Bégué, D. & Pouchan, C., 20 Mar 2007, In: Journal of computational methods in sciences and engineering. 7, p. 297-304

  Research output: Contribution to journal › Article › peer-review

• Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines

  Guillaume, M., Champagne, B., Markova, N., Enchev, V. & Castet, F., 4 Oct 2007, In: Journal of physical chemistry A. 111, 39, p. 9914-9923 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Rayleigh scattering
  • Harmonic generation
  • Imines
  • Optical properties
  • Amines

• Ab Initio Investigations of Polymethineimine Chains for Nonlinear Optics

  Jacquemin, D., Perpète, E., Champagne, B., André, J-M. & Kirtman, B., 2002, In: Recent Res. Devel. Phys. Chem.. 6, p. 145-165 21 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio longitudinal polarizabilities of conjugated stereoregular polymers with a carbon backbone

  Champagne, B. & Öhrn, Y., 28 Jan 1994, In: Chemical Physics Letters. 217, 5-6, p. 551-558 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Conjugated polymers
  • Carbon
  • Polyynes
  • carbon
  • polydiacetylene

• Ab initio methods for simulating and interpreting hyper-Raman spectra of molecules

  Champagne, B., 2006, In: Lecture series on computer and computational sciences. 6, p. 317-323 7 p.

  Research output: Contribution to journal › Article

• Ab initio polarizability and first hyperpolarizability of a push-pull polyene in the sum-over-states CI singles scheme

  Champagne, B., Mosley, D. H., André, J-M., Spassova, M., Monev, V. & Kanev, I., 1999, In: Comptes rendus de l'Académie bulgare des sciences. 50, 6, p. 79-82 4 p.

  Research output: Contribution to journal › Article

• AB-INITIO prediction of extremely large 1st hyperpolarizability of polyphosphaacetylene and polyphosphasilyne

  Zhang, DY., Pouchan, C., Perpète, E. & Jacquemin, D., 2005, In: Chemical Physics Letters. 416, 4-6, p. 277-281 5 p.

  Research output: Contribution to journal › Article

• Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne

  Zhang, D. Y., Pouchan, C., Perpète, E. & Jacquemin, D., 2005, In: Chemical Physics Letters. 416, 4-6, p. 277-281 5 p.

  Research output: Contribution to journal › Article

• Ab Initio QM Calculation of the Electric Field Convergence Versus Atomic Basis Sets in Periodic Models of Proton-Substituted Zeolites

  Larin, A. V., Trubnikov, D. N. & Vercauteren, D. P., 1 Dec 2007, In: Internat. J. Quantum Chem.. 107, 15, p. 3137-3150 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Zeolites
  • chabazite
  • zeolites
  • Electrostatics
  • Protons

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

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

  Research output: Contribution to journal › Article › peer-review

  • Quantum theory
  • 3-hydroxybutanal
  • Proline
  • Stereoselectivity
  • quantum mechanics

• Ab initio quantum chemical calculations of polarizabilities of polymeric systems

  Champagne, B., Fripiat, J. & André, J-M., 1994, In: Nonlinear optics. 6, p. 229-261 33 p.

  Research output: Contribution to journal › Article

• Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide

  Bredas, J-L., Dufey, M., Fripiat, J. & André, J-M., 1983, In: Molecular physics. 49, 6, p. 1451-1460 10 p.

  Research output: Contribution to journal › Article

• Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field - Determination of the absolute molecular configuration

  Champagne, B. & Quinet, O., 16 Aug 2014, In: SCIENCE CHINA Chemistry. 57, 10, p. 1405-1408 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Electric fields
  • Liquids

• Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups

  Jacquemin, D., Champagne, B. & Kirtman, B., 1 Oct 1997, In: The journal of chemical physics. 107, 13, p. 5076-5087 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Oligomers
  • Conformations
  • oligomers
  • Substitution reactions
  • Polymers

• Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile

  Zhang, D., Pouchan, C., Jacquemin, D. & Perpète, E., 2005, In: Chemical Physics Letters. 408, 4-6, p. 226-231 6 p.

  Research output: Contribution to journal › Article

• Ab initio studies of the λ_max of naphthoquinones dyes

  Perpète, E., Lambert, C., Wathelet, V., Preat, J. & Jacquemin, D., 2007, In: Spectrochimica Acta Part A : Molecular and Biomolecular Spectroscopy. 68, p. 1326-1333 8 p.

  Research output: Contribution to journal › Article

• Ab initio study of the influence of aggregation on the infrared spectrum of acetonitrile

  MATHIEU, N. V., DEFRANCESCHI, N. V. & Delhalle, J., 1993, In: Internat. J. Quantum. Chem. Symp.. 45, p. 735-746 12 p.

  Research output: Contribution to journal › Article

• Ab initio tools for the accurate prediction of the visible spectra of anthraquinones

  Jacquemin, D., Wathelet, V., Preat, J. & Perpète, E., 2007, In: Spectrochimica Acta Part A : Molecular and Biomolecular Spectroscopy. 67, 2, p. 334-341 8 p.

  Research output: Contribution to journal › Article

• A biomimetic heteroditopic receptor for zwitterions in protic media

  Cornut, D., Moerkerke, S., Wouters, J., Bruylants, G. & Jabin, I., 2015, In: Chemistry - An Asian Journal. 10, 2, p. 440-446 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Betaine
  • Biomimetics
  • calix(6)arene
  • Liquids
  • Anserine

• A bio-process inspired synthesis of vaterite (CaCO<inf>3</inf>), directed by a rationally designed multifunctional protein, ChiCaSifi

  Wang, X. L., Xie, H., Su, B. L., Cheng, Y. B., Xie, J. J., Ping, H., Wang, M. H., Zhang, J. Y., Zhang, F. & Fu, Z. Y., 7 Aug 2015, In: Journal of Materials Chemistry C. 3, 29, p. 5951-5956 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Chitin
  • Calcium Carbonate
  • Proteins
  • Carrier Proteins
  • Synthetic Chemistry Techniques

• Abnormalities in cerebellum and brainstem in homozygous lurcher mice

  Résibois, A. & Goffinet, A., 1998, In: Neuroscience. 80, p. 175-190 16 p.

  Research output: Contribution to journal › Article

• Abnormal neural filtering of irrelevant visual information in depression

  Desseilles, M., Balteau, E., Sterpenich, V., Dang-Vu, T. T., Darsaud, A., Vandewalle, G., Albouy, G., Salmon, E., Peters, F., Schmidt, C., Schabus, M., Gais, S., Degueldre, C., Phillips, C., Luxen, A., Ansseau, M., Maquet, P. & Schwartz, S., 4 Feb 2009, In: The Journal of neuroscience : the official journal of the Society for Neuroscience. 29, 5, p. 1395-403 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Major Depressive Disorder
  • Depression
  • Visual Cortex
  • Magnetic Resonance Imaging
  • Cognitive Dysfunction

• Aborder en classe de français le rôle de l'image de soi dans l'argumentation

  Vrydaghs, D., Jan 2013, In: Échanges. 25, p. 19-24 6 p.

  Research output: Contribution to journal › Article

• Aborder Hunger Games en classe de français? L'entrée du romanesque

  Vrydaghs, D., Sep 2014, In: Échanges. 28, p. 37-45 9 p.

  Research output: Contribution to journal › Article

• Aborder le post-exotisme d'Antoine Volodine en classe de français

  Vrydaghs, D., 2016, In: Échanges. 31, p. 2-13 12 p.

  Research output: Contribution to journal › Article

• Aborder le romanesque en classe de français

  Vrydaghs, D., 2011, In: Enjeux. 82, p. 65-91 27 p.

  Research output: Contribution to journal › Article › peer-review

• About the mechanism of sterol biosynthesis

  Krief, A., Schauder, J-R., Guittet, E., Herve Du Penhoat, C. & Lallemand, J-Y., 1 Jan 1987, In: Journal of the American Chemical Society. 109, 25, p. 7910-7911 2 p.

  Research output: Contribution to journal › Article › peer-review

• About the mechanism of the rearrangement of β-hydroxyalkylselenides to ketones

  Krief, A., Laboureur, J. L., Evrard, G., Norberg, B. & Guittet, E., 1 Jan 1989, In: Tetrahedron Letters. 30, 5, p. 575-576 2 p.

  Research output: Contribution to journal › Article › peer-review

  • Stereochemistry
  • Ketones

• About the relations between polarizability and Hartree-Fock instabilities. Part 1. The hydrogen molecule

  Champagne, B., Deguelle, V. & André, J-M., 20 Feb 1995, In: Journal of Molecular Structure: THEOCHEM. 332, 1-2, p. 93-104 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Electron correlations
  • Hydrogen
  • configuration interaction
  • electric dipoles
  • Molecules

• A bovine 'Ia-like' antigen detected by a xenogeneic monoclonal antibody

  Letesson, J-J., Coppe, P., Lostrie-Trussart, N. & Depelchin, A., 1983, In: Animal blood groups and biochemical genetics. 14, 4, p. 239-50 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Heterophile Antibodies
  • Histocompatibility Antigens Class II
  • monoclonal antibodies
  • Cattle
  • antigens

• A bracketing technique to ensure desirable convergence in univariate minimization.

  Mifflin, R. & Strodiot, J-J., 1989, In: Mathematical Programming. 43, p. 117-130 14 p.

  Research output: Contribution to journal › Article

• A bricolage perspective on service innovation

  Witell, L., Gebauer, H., Jaakkola, E., Hammedi, W., Patricio, L. & Perks, H., 1 Oct 2017, In: Journal of Business Research. 79, p. 290-298 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Bricolage
  • Service Innovation
  • New Service Development
  • Resources
  • Development Process

• A bridge between secondary and secular resonances inside the Hecuba gap

  Henrard, J., Watanabe, N. & Moons, M., 1995, In: Icarus. 115, p. 336-346 11 p.

  Research output: Contribution to journal › Article

• A brief history of filter methods

  Fletcher, R., Leyffer, S. & Toint, P., 2007, In: SIAG/ OPT Views-and-News. 18, 1, p. 2-12 11 p.

  Research output: Contribution to journal › Article › peer-review

• A Brucella abortus cstA mutant is defective for association with endoplasmic reticulum exit sites and displays altered trafficking in HeLa cells

  de Barsy, M., Mirabella, A., Letesson, J-J. & De Bolle, X., 2012, In: Microbiology. 158, Pt 10, p. 2610-8 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Brucella abortus
  • Brucella
  • HeLa Cells
  • Endoplasmic Reticulum
  • Calnexin