Quantum chemical design of open-shell nonlinear optical materials

Project: Research

Financement F.R.S.-FNRS - JSPS

Status	Finished
Effective start/end date	1/04/14 → 31/12/21

A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability
Fukuda, K., Fujiyoshi, J. Y., Matsui, H., Nagami, T., Takamuku, S., Kitagawa, Y., Champagne, B. & Nakano, M., 1 May 2017, In: Organic Chemistry Frontiers. 4, 5, p. 779-789 11 p.
Research output: Contribution to journal › Article › peer-review
Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems
Nakano, M., Fukuda, K., Ito, S., Matsui, H., Nagami, T., Takamuku, S., Kitagawa, Y. & Champagne, B., 2017, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 121, 4, p. 861-873 13 p.
Research output: Contribution to journal › Article › peer-review
Theoretical investigation of curved π-conjugated fullerene flakes: open-shell character, aromaticity, and third-order nonlinear optical property
Fukuda, K., Fujiyoshi, J. Y., Minamida, Y., Nagami, T., Matsui, H., Ito, S., Kishi, R., Kitagawa, Y., Champagne, B. & Nakano, M., 1 Apr 2017, In: Journal of Physical Organic Chemistry. 30, 4, p. 7-11 5 p., e3581.
Research output: Contribution to journal › Article › peer-review

PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)
CHAMPAGNE, B. (CoI), De Vos, D. (PI), Van der Auweraer, M. (CoI), Jérôme, C. (CoI), Lazzaroni, R. (CoI), Marin, G. (CoI), Jonas, A. (CoI), Du Prez, F. (CoI), Vanderzande, D. (CoI), Van Tendeloo, G. (CoI), Van Speybroeck, V. (CoI), NENON, S. (Researcher) & STAELENS, N. (Researcher)
1/04/12 → 30/09/17
Project: Research
consortium des équipements de calcul intensif
Champagne, B. (CoI)
1/01/11 → 31/12/22
Project: Research

Project Details