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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
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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
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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
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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
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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
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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, 1Research output: Contribution to journal › Article › peer-review
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Ab initio Hartree-Fock investigation of π-conjugated compounds presenting large βv/βe 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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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. 297-304Research output: Contribution to journal › Article › peer-review
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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