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Author

  • Benoit CHAMPAGNE
2011

(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

Nakano, M., Fukui, H., Minami, T., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B., Botek, E., Kubo, T., Ohta, K. & Kamada, K., 1 Dec 2011, In : Theoretical Chemistry Accounts. 130, 4-6, p. 711-724 14 p.

Research output: Contribution to journalArticle

Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis

Rodríguez, S. D., Bernik, D. L., Méreau, R., Castet, F., Champagne, B. & Botek, E., 1 Dec 2011, In : Journal of Physical Chemistry C. 115, 47, p. 23315-23322 8 p.

Research output: Contribution to journalArticle

Atomic and molecular nonlinear optics: Theory, experiment and computation: A homage to the pioneering work of Stanislaw Kielich (1925-1993)

Maroulis, G., Bancewicz, T., Champagne, B. & Buckingham, A. D., 1 May 2011, IOS Press.

Research output: Book/Report/JournalBook

Effects of the nature and length of the π-conjugated bridge on the second-order nonlinear optical responses of push-pull molecules including 4,5-dicyanoimidazole and their protonated forms

Plaquet, A., Champagne, B., Kulhánek, J., Bureš, F., Bogdan, E., Castet, F., Ducasse, L. & Rodriguez, V., 9 Dec 2011, In : ChemPhysChem. 12, 17, p. 3245-3252 8 p.

Research output: Contribution to journalArticle

1 Downloads (Pure)
4 Downloads (Pure)

Enhancement of second hyperpolarizabilities in open-shell singlet slipped-stack dimers composed of square planar nickel complexes involving o-semiquinonato type ligands

Fukui, H., Shigeta, Y., Nakano, M., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 17 Feb 2011, In : Journal of physical chemistry A. 115, 6, p. 1117-1124 8 p.

Research output: Contribution to journalArticle

Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers (Theor Chem Acc, DOI 10.1007/s00214-010-0871-y)

Nakano, M., Fukui, H., Minami, T., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B., Botek, E., Kubo, T., Ohta, K. & Kamada, K., 1 Dec 2011, In : Theoretical Chemistry Accounts. 130, 4-6, p. 725-726 2 p.

Research output: Contribution to journalArticle

Fingerprints for structural defects in poly(thienylene vinylene) (PTV): A joint theoretical-experimental nmr study on model molecules

Diliën, H., Marin, L., Botek, E., Champagne, B., Lemaur, V., Beljonne, D., Lazzaroni, R., Cleij, T. J., Maes, W., Lutsen, L., Vanderzande, D. & Adriaensens, P. J., 27 Oct 2011, In : Journal of physical chemistry B. 115, 42, p. 12040-12050 11 p.

Research output: Contribution to journalArticle

From molecular to macroscopic engineering: Shaping hydrogen-bonded organic nanomaterials

Yoosaf, K., Llanes-Pallas, A., Marangoni, T., Belbakra, A., Marega, R., Botek, E., Champagne, B., Bonifazi, D. & Armaroli, N., 7 Mar 2011, In : Chemistry: A European Journal. 17, 11, p. 3262-3273 12 p.

Research output: Contribution to journalArticle

Open Access

Giant enhancement of the second hyperpolarizabilities of open-shell singlet polyaromatic diphenalenyl diradicaloids by an external electric field and donor-acceptor substitution

Nakano, M., Minami, T., Yoneda, K., Muhammad, S., Kishi, R., Shigeta, Y., Kubo, T., Rougier, L., Champagne, B., Kamada, K. & Ohta, K., 5 May 2011, In : Journal of Physical Chemistry Letters. 2, 9, p. 1094-1098 5 p.

Research output: Contribution to journalArticle

Open Access
File
65 Downloads (Pure)

Interuniversity Scientific Computing Facility

Vigneron, J-P., Champagne, B., Deparis, O., Henrard, L., Lambin, P., Vercauteren, D. P., Wautelet, F. & Wouters, J., 2011, In : Nanotechnologies. p. 101-102 2 p.

Research output: Contribution to journalArticle

Nonlinear optical switching behavior in the solid state: A theoretical investigation on anils

Ségerie, A., Castet, F., Kanoun, M. B., Plaquet, A., Liégeois, V. & Champagne, B., 13 Sep 2011, In : Chemistry of Materials. 23, 17, p. 3993-4001 9 p.

Research output: Contribution to journalArticle

Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units

Yoneda, K., Nakano, M., Fukui, H., Minami, T., Shigeta, Y., Kubo, T., Botek, E. & Champagne, B., 20 Jun 2011, In : ChemPhysChem. 12, 9, p. 1697-1707 11 p.

Research output: Contribution to journalArticle

Origin of the enhancement of the second hyperpolarizabilities in open-shell singlet transition-metal systems with metal-metal multiple bonds

Fukui, H., Nakano, M., Shigeta, Y. & Champagne, B., 18 Aug 2011, In : Journal of Physical Chemistry Letters. 2, 16, p. 2063-2066 4 p.

Research output: Contribution to journalArticle

Open Access
File
22 Downloads (Pure)

Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: Relationships with their aromaticity/antiaromaticity

Motomura, S., Nakano, M., Fukui, H., Yoneda, K., Kubo, T., Carion, R. & Champagne, B., 14 Dec 2011, In : Physical Chemistry Chemical Physics. 13, 46, p. 20575-20583 9 p.

Research output: Contribution to journalArticle

Theoretical assessment of new molecules for second-order nonlinear optics

Labidi, S. N., Kanoun, M. B., de Wergifosse, M. & Champagne, B., 2011, In : International Journal of Quantum Chemistry. 111, 7-8, p. 1583-1595 13 p.

Research output: Contribution to journalArticle

Theoretical investigation of raman optical activity signatures of Tröger's base

Liégeois, V. & Champagne, B., 24 Nov 2011, In : Journal of physical chemistry A. 115, 46, p. 13706-13713 8 p.

Research output: Contribution to journalArticle

Third-order nonlinear optical properties of open-shell supermolecular systems composed of acetylene linked phenalenyl radicals

Nakano, M., Kishi, R., Yoneda, K., Inoue, Y., Inui, T., Shigeta, Y., Kubo, T. & Champagne, B., 11 Aug 2011, In : Journal of physical chemistry A. 115, 31, p. 8767-8777 11 p.

Research output: Contribution to journalArticle

2012

Combined experimental-theoretical NMR study on 2,5-bis(5-aryl-3- hexylthiophen-2-yl)-thiazolo[5,4-d]thiazole derivatives for printable electronics

Van Mierloo, S., Liégeois, V., Kudrjasova, J., Botek, E., Lutsen, L., Champagne, B., Vanderzande, D., Adriaensens, P. & Maes, W., 1 May 2012, In : Magnetic Resonance in Chemistry. 50, 5, p. 379-387 9 p.

Research output: Contribution to journalArticle

Electron donor solvent effects on the (hyper) polarizabilities of a solute presenting singlet diradical character

Takahashi, H., Kubota, K., Fukui, H., Bonness, S., Yoneda, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Nakano, M., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 899-902 4 p.

Research output: Contribution to journalArticle

1 Downloads (Pure)

Electron spin resonance spectra of nitroxyl radicals

Botek, E., Zarycz, N., Champagne, B., Sciannaméa, V. & Detrembleur, C., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 841-843 3 p.

Research output: Contribution to journalArticle

2 Downloads (Pure)

Enhanced intramolecular charge transfer in new type donor-acceptor substituted perylenes

Vasilev, A. A., Li, C., Müllen, K., De Mey, K., Asselberghs, I., Clays, K., Champagne, B., Angelova, S. E. & Spassova, M. I., 1 Nov 2012, In : Journal of physical chemistry. C. 116, 43, p. 22711-22719 9 p.

Research output: Contribution to journalArticle

22 Downloads (Pure)

Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems

Fukui, H., Nakano, M. & Champagne, B., 27 Feb 2012, In : Chemical Physics Letters. 527, p. 11-15 5 p.

Research output: Contribution to journalArticle

1 Downloads (Pure)

Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: Effects of the group, of the period, and of the charge of the metal atom

Fukui, H., Inoue, Y., Yamada, T., Ito, S., Shigeta, Y., Kishi, R., Nakano, M. & Champagne, B., 7 Jun 2012, In : Journal of physical chemistry A. 116, 22, p. 5501-5509 9 p.

Research output: Contribution to journalArticle

Experimental and theoretical investigations of reference molecules for nonlinear optics: The example of acetonitrile

Bogdan, E., Rodriguez, V., Castet, F., Ducasse, L., Plaquet, A. & Champagne, B., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 555-558 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

1 Downloads (Pure)
11 Downloads (Pure)

Functionalized dithienylthiazolo[5, 4-d]thiazoles for solution-processable organic field-effect transistors

Van Mierloo, S., Vasseur, K., Van Den Brande, N., Boyukbayram, A. E., Ruttens, B., Rodriguez, S. D., Botek, E., Liégeois, V., D'Haen, J., Adriaensens, P. J., Heremans, P., Champagne, B., Van Assche, G., Lutsen, L., Vanderzande, D. J. & Maes, W., 1 Oct 2012, In : ChemPlusChem. 77, 10, p. 923-930 8 p.

Research output: Contribution to journalArticle

Impact of antidot structure on the multiradical characters, aromaticities, and third-order nonlinear optical properties of hexagonal graphene nanoflakes

Yoneda, K., Nakano, M., Inoue, Y., Inui, T., Fukuda, K., Shigeta, Y., Kubo, T. & Champagne, B., 23 Aug 2012, In : Journal of physical chemistry. C. 116, 33, p. 17787-17795 9 p.

Research output: Contribution to journalArticle

Implementation of a vector potential method in an ab initio Hartree-Fock code

Tevekeliyska, V., Springborg, M., Champagne, B. & Kirtman, B., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 627-630 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Interuniversity Scientific Computing Facility

Vigneron, J-P., Champagne, B., Deparis, O., Henrard, L., Lambin, P., Vercauteren, D. P., Wautelet, F. & Wouters, J., 2012, In : Nanotechnologies. p. 173-174 2 p.

Research output: Contribution to journalLiterature review

Linear and nonlinear second order susceptibilities of molecular crystals

Botek, E., Champagne, B., Olejniczak, M. & Pecul, M., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 631-634 4 p.

Research output: Contribution to journalArticle

L'Oeuvre of Bernie Kirtman

Champagne, B., Gu, F. L., Luis, J. M. & Springborg, M., 1 Dec 2012, AIP Conference Proceedings. Vol. 1504. p. 522-543 22 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

5 Downloads (Pure)

Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems

Kishi, R., Bonness, S., Yoneda, K., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Tsuneda, T. & Nakano, M., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 651-654 4 p.

Research output: Contribution to journalArticle

Nanostructured cocrystals of a borazine with [60]fullerene

Kervyn De Meerendre, S., Nakanishi, T., Aimi, J., Saeki, A., Seki, S., Champagne, B. & Bonifazi, D., 1 Jan 2012, In : Journal of Physical Chemistry Letters. 41, 10, p. 1210-1212 3 p.

Research output: Contribution to journalArticle

Open Access
File
86 Downloads (Pure)

Nonlinear optical molecular switches as selective cation sensors

Champagne, B., Plaquet, A., Pozzo, J-L., Rodriguez, V. & Castet, F., 16 May 2012, In : Journal of the American Chemical Society. 134, 19, p. 8101-8103 3 p.

Research output: Contribution to journalArticle

One- and two-photon absorptions in open-shell singlet systems

Nakano, M., Yoneda, K., Kishi, R., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 136-143 7 p.

Research output: Contribution to journalArticle

Reference molecules for nonlinear optics: A joint experimental and theoretical investigation

Castet, F., Bogdan, E., Plaquet, A., Ducasse, L., Rodriguez, V. & Champagne, B., 14 Jan 2012, In : The journal of chemical physics. 136, 2

Research output: Contribution to journalArticle

Second hyperpolarizabilities of singlet diradical compounds and their radical ions

Fukui, H., Yoneda, K., Botek, E., Champagne, B. & Nakano, M., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 852-855 4 p.

Research output: Contribution to journalArticle

4 Downloads (Pure)

Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers

Castet, F., Méreau, R., Botek, E. & Champagne, B., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 559-563 5 p.

Research output: Contribution to journalArticle

2 Downloads (Pure)

Simulating and interpreting vibrational spectra of molecules: The resonant Raman spectra of rhodamine 6G

Champagne, B. & Guthmuller, J., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 928-931 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

4 Downloads (Pure)

Spin polarization and third-order nonlinear optical properties of open-shell singlet graphene nanoflakes

Nakano, M., Yoneda, K., Nagai, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 392-398 7 p.

Research output: Contribution to journalArticle

1 Downloads (Pure)

The odd electron density is the guide toward achieving organic molecules with gigantic third-order nonlinear optical responses

Yoneda, K., Nakano, M., Fukuda, K. & Champagne, B., 15 Nov 2012, In : Journal of Physical Chemistry Letters. 3, 22, p. 3338-3342 5 p.

Research output: Contribution to journalArticle

Open Access
File
29 Downloads (Pure)

Theoretical aspects on the evaluation and interpretation of the third-order nonlinear optical properties of diradical compounds

Champagne, B., Botek, E., Shimizu, A., Kubo, T., Kamada, K., Ohta, K., Kishi, R., Fukui, H., Takahashi, H. & Nakano, M., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 844-847 4 p.

Research output: Contribution to journalArticle

Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations

Shimizu, A., Hirao, Y., Kubo, T., Nakano, M., Botek, E. & Champagne, B., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 399-405 7 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

5 Downloads (Pure)

Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties.

Champagne, B., Guthmuller, J., Perreault, F. & Soldera, A., 5 Apr 2012, In : Journal of physical chemistry. C. 116, 13, p. 7552-7560 9 p.

Research output: Contribution to journalArticle