Functional Supramolecular Systems (PAI P6/27)

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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

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

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

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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
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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

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

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

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

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

Towards modelling the vibrational signatures of functionalized surfaces: Carboxylic acids on H-Si(111) surfaces

Tetsassi Feugmo, C. G., Champagne, B., Caudano, Y., Cecchet, F., Chabal, Y. J. & Liégeois, V., 28 Mar 2012, In : Journal of Physics: Condensed Matter . 24, 12, 11 p., 124111.

Research output: Contribution to journalArticle

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

Fukui, H., Inoue, Y., Kishi, R., Shigeta, Y., Nakano, M. & Champagne, B., 27 Jan 2012, In : Chemical Physics Letters. 523, p. 60-64 5 p.

Research output: Contribution to journalArticle

3 Downloads (Pure)
2013

Beta sheets with a twist: The conformation of helical polyisocyanopeptides determined by using vibrational circular dichroism

Schwartz, E., Liégeois, V., Koepf, M., Bodis, P., Cornelissen, J. J. L. M., Brocorens, P., Beljonne, D., Nolte, R. J. M., Rowan, A. E., Woutersen, S. & Champagne, B., 23 Sep 2013, In : Chemistry: A European Journal. 19, 39, p. 13168-13174 7 p.

Research output: Contribution to journalArticle

Diradicalology in Third-Order Nonlinear Optical Systems: Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl-Based Superpolyenes

Nakano, M., Kishi, R., Fukui, H., Minami, T., Yoneda, K., Minamide, S., Inoue, Y., Yamada, T., Ito, S., Muhammad, S., Shigeta, Y., Kubo, T. & Champagne, B., 15 Feb 2013, In : International Journal of Quantum Chemistry. 113, 4, p. 585-591 7 p.

Research output: Contribution to journalArticle

Reaction of 4H-cyclopenta[2,1-b:3,4-b′]dithiophenes with NBS - A route toward 2H-cyclopenta[2,1-b:3,4-b′]dithiophene-2,6(4H)-diones

Marin, L., Van Mierloo, S., Zhang, Y., Robeyns, K., Champagne, B., Adriaensens, P., Lutsen, L., Vanderzande, D. & Maes, W., 11 Mar 2013, In : Tetrahedron. 69, 10, p. 2260-2267 8 p.

Research output: Contribution to journalArticle

Theoretical insight into the inelastic electron tunneling spectra of an anil derivative

Ségerie, A., Liégeois, V., Champagne, B., Lin, L-L. & Luo, Y., 5 Dec 2013, In : Journal of physical chemistry A. 117, 48, p. 12783-12795 13 p.

Research output: Contribution to journalArticle

Trivalent organophosphorus reagent induced pinacol rearrangement of 4H-cyclopenta[2,1-b:3,4-b′]dithiophen-4-one

Marin, L., Adriaensens, P., Vanderzande, D., Bevk, D., Maes, W., Zhang, Y., Champagne, B., Robeyns, K. & Lutsen, L., 6 Feb 2013, In : Tetrahedron Letters. 54, 6, p. 526-529 4 p.

Research output: Contribution to journalArticle

2015

Prediction of first hyperpolarizability of fluorescent proteins

De Meulenaere, E., de Wergifosse, M., Botek, E., Vanderleyden, J., Champagne, B. & Clays, K., 2015, In : AIP Conference Proceedings. 1642, p. 522

Research output: Contribution to journalArticle