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  Ab initio calculations of all-trans octatetraene and eigh isoelectronic conjugated chains : semiempirical heats of formation and stabilization energies

  YOUNANG, N. V., André, J-M. & Delhalle, J., 1992, In: Internat. J. Quantum. Chem.. 41, p. 243-271 29 p.

  Research output: Contribution to journal › Article

• Ab initio calculations of all-trans octatetrane and some isoelectronic conjugated chains : equilibrium geometry and longitudinal electric polarizability

  YOUNANG, N. V., Delhalle, J. & André, J-M., 1987, In: New Journal of Chemistry. 11, p. 403-407 5 p.

  Research output: Contribution to journal › Article

• Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH

  Zaleśny, R., Bartkowiak, W. & Champagne, B., 28 Oct 2003, In: Chemical Physics Letters. 380, 5-6, p. 549-555 7 p.

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

• Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches

  Jacquemin, D. & Perpète, E., 2006, In: Chemical Physics Letters. 429, 1-3, p. 147-152 6 p.

  Research output: Contribution to journal › Article

• Ab initio Calculations of the Electronic Structure of Helical Polymers

  André, J. M., Vercauteren, D. P., Bodart, V. & Fripiat, J. G., 1984, In: J. Comput. Chem.. 5, 6, p. 535-547 13 p.

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

• Ab initio calculations of the spectral shapes of CO₂ isolated lines including non-Voigt effects and comparisons with experiments

  Hartmann, J-M., Tran, H., Ngo, N. H., Landsheere, X., Chelin, P., Lu, Y., Liu, A-W., Hu, S-M., Gianfrani, L., Casa, G., Castrillo, A., Lepère, M., Delière, Q., Dhyne, M. & Fissiaux, L., 2 Jan 2013, In: Physical Review A - Atomic, Molecular, and Optical Physics. 87, 1

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

• Ab initio calculations of the static electric polarizability of infinite polymer chains

  BARBIER, N. V., Delhalle, J. & André, J-M., 1989, In: J. Mol. Struct.. 188, p. 299-312 14 p.

  Research output: Contribution to journal › Article

• Ab initio coupled and uncoupled Hartree–Fock calculations of the polarizabilities of finite and infinite polyacetylene chains

  Champagne, B., Mosley, D. H. & André, JM. M., 1 Jan 1993, In: International Journal of Quantum Chemistry. 48, 27 S, p. 667-685 19 p.

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

• Ab initio coupled Hartree-Fock investigation of the static first hyperpolarizability of model all-trans-polymethineimine oligomers of increasing size

  Champagne, B., Jacquemin, D., André, J-M. & Kirtman, B., 24 Apr 1997, In: Journal of physical chemistry A. 101, 17, p. 3158-3165 8 p.

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

• Ab initio CPHF calculations of the static polarizability and second hyperpolarizability of small molecules: comparisons between standard and moderately large basis sets augmented with diffuse functions

  Dory, M., Beudels, L., Fripiat, J., Delhalle, J., André, J-M. & Dupuis, M., 1992, In: International Journal of Quantum Chemistry. 42, p. 1577-1594 18 p.

  Research output: Contribution to journal › Article

• Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: application to model hydrogen chains

  Champagne, B., Mosley, D., Fripiat, J. & André, J-M., 1993, In: International Journal of Quantum Chemistry. 46, p. 1-17 17 p.

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

• Ab initio determination of the nuclear relaxation contribution to the second hyperpolarizability of carbon disulfide

  Champagne, B., 24 Apr 1998, In: Chemical Physics Letters. 287, 1-2, p. 185-188 4 p.

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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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 biocodicological analysis of the medieval library and archive from Orval Abbey, Belgium

  RUFFINI-RONZANI, N., Nieus, J-F., Soncin, S., Hickinbotham, S., DIEU, M., Bouhy, J., Charles, C., Ruzzier, C., Falmagne, T., Hermand, X., Collins, M. J. & DEPARIS, O., 2 Jun 2021, In: Royal Society Open Science. 8, 6, 210210.

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

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• 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

• 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

• 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