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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 journalArticle

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 journalArticle

Ab Initio Calculations
Electronic Structure
Electronic structure
Polymers
Polypropylene

Ab initio calculations of the polarizability and hyperpolarizabilities of infinite periodic polymers by the sum-over-states approach

BARBIER, N. V., Delhalle, J. & André, J-M., 1988, Nonlinear optical properties of polymers. Heeger, A. J., Orenstein, J. & Ulrich, J. A. (eds.). Vol. 109. p. 143-148 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 journalArticle

autocorrelation
line shape
dipoles
pressure broadening
Doppler effect

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 journalArticle

Polyacetylenes
polyacetylene
Extrapolation
extrapolation
Bond length
Chain length
oligomers
Oligomers
Hartree approximation
Polyenes
Carbon Disulfide
nuclear relaxation
carbon disulfide
electronics
Electron correlations

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 journalArticle

Excitation energy
Extrapolation
Hydrogen
Poles
Polymers

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 journalArticle

Molecules
Agglomeration
merocyanine

Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers

Champagne, B., Mosley, D., Fripiat, J. & André, J-M., 1993, Nonlinear optical properties of organic materials V. David, J. (ed.). Bellingham (Wash): Society of photo-optical instrumentation engineers, Vol. 1775. p. 236-247 12 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 journalArticle

Polyacetylenes
polyacetylene
Doping (additives)
Alkalies
Atoms

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 journalArticle

Electronic properties
Torsional stress
torsion
Ionization potential
polypyrroles

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 journalArticle

Hydration
alanylglycine
Amino Acids
Valine
Entropy

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

Ethylene Oxide
Arabinose
Excitation energy
Density functional theory
Molecules

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 journalArticle

Ethane
ethane
Raman scattering
ethers
ethylene

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 journalArticle

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 journalArticle

Bearings (structural)
Rayleigh scattering
Imines
Harmonic generation
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 journalArticle

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 journalArticle

Conjugated polymers
Carbon
carbon
polymers
Polyacetylenes

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 journalArticle

Ab initio polymer quantum theory

Champagne, B., 2005, Molecular simulation methods for predicting polymer properties. Galiatsatos, V. (ed.). New York: Wiley, p. 1-46 46 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 journalArticle

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 journalArticle

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 journalArticle

Zeolites
zeolites
Protons
Electrostatics
Electric fields

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 journalArticle

Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality

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 journalArticle

Ab initio reduced matrix elements for H216O for Modified Complex Robert-Bonamy calculations

Vispoel, B. & Gamache, R., 2018.

Research output: Contribution to conferencePoster

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 journalArticle

oligomers
Oligomers
Conformations
Polymers
Substitution reactions

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 journalArticle

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 journalArticle

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 journalArticle

Ab initio study of the influence of molecular structure on the static polarizability of conjugated chains

BODART, N. V., Delhalle, J. & André, J-M., 1985, Electronic properties of conjugated polymers and related compounds. Kuzmany, H. (ed.). Vol. 63. p. 191-193 3 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Ab initio summation over states/SCI for static and dynamic hyperpolarizabilities of small molecules

Champagne, B., Spassova, M., Monev, V., Mosley, D., André, J-M. & Kanev, I., 2000, Quantum systems in chemistry and physics. A: Basic problems and model systems. Alfonso, H. L. (ed.). London: Kluwer academic, p. 101-125 25 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 journalArticle

Betaine
Biomimetics
Liquids
Anserine
Thiourea