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2015

Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B. & Botek, E., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 30-34 5 p. 4906627. (AIP Conference Proceedings; vol. 1642).

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

Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches

Plaquet, A., Champagne, B., Ducasse, L., Bogdan, E. & Castet, F., 2015, AIP Conference Proceedings. American institute of physics, Vol. 1642. p. 481-487 7 p. 4906725

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

Relationship between second hyperpolarizability and diradical character in open-shell singlet metal-metal multiply bonded systems

Fukui, H., Botek, E., Champagne, B., Shigeta, Y. & Nakano, M., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 245-248 4 p. 4906663. (AIP Conference Proceedings; vol. 1642).

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

Solvent effects on the nonlinear optical responses of anil derivatives

Plaquet, A., Bogdan, E., Antonov, L., Rodriguez, V., Ducasse, L., Champagne, B. & Castet, F., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 488-496 9 p. 4906726. (AIP Conference Proceedings; vol. 1642).

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

Static electric field effect on third-order nonlinear optical (NLO) properties of singlet diradical molecules: Toward the realization of an electric field induced open-shell NLO switch

Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Champagne, B., Botek, E., Ohta, K., Kamada, K. & Kubo, T., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 477-480 4 p. 4906724. (AIP Conference Proceedings; vol. 1642).

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

Theoretical modeling of the linear and nonlinear optical properties of organic crystals within the rigorous local field theory (RLFT)

Seidler, T., Stadnicka, K. & Champagne, B., 30 Mar 2015, 4th International Congress in Advances in Applied Physics and Materials Science, APMAS 2014. American institute of physics, Vol. 1653. 020096

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

Open Access
2012

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)

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

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)

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)

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)
2010

Raman optical activity study of the signatures associated to (TG) and (GG) conformations of isotactic polypropylene chains using mode localization method

Liégeois, V., Jacob, C. R., Champagne, B. & Reiher, M., 1 Jan 2010, AIP Conference Proceedings. American institute of physics, Vol. 1267. p. 100-101 2 p. (AIP Conference Proceedings; vol. 1267).

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

2009

Analytical Time-Dependent Hartree-Fock Scheme to Evaluate the Vibrational (Hyper)Polarizabilities

Liégeois, V. & Champagne, B., 2009, Computational methods in science and engineering: Advances in computational science. Maroulis, G. & Theodore, E. (eds.). American institute of physics, Vol. 1148. p. 693-696 4 p. (AIP Conference Proceedings; vol. 1148).

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

Methods for simulating and interpreting vibrational spectra of molecules

Champagne, B., Guthmuller, J., Liegeois, V. & Quinet, O., 1 Jan 2009, COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science. American institute of physics, Vol. 1108. p. 30-42 13 p. (AIP Conference Proceedings; vol. 1108).

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

Nonlinear optical properties of photoswitchable fluorescent proteins

Asselberghs, I., Flors, C., De Meulenaere, E., Champagne, B., Vanderleyden, J. & Clays, K., 26 Oct 2009, Proceedings of SPIE - The International Society for Optical Engineering. Vol. 7403. 74030P

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

2008

Multi-scale approach to the design of ferroelectric liquid crystals for NLO applications

Soldera, A., Perreault, F. & Champagne, B., 1 Jan 2008, AIP Conference Proceedings. Vol. 1046. p. 52-55 4 p.

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

Spin state dependence of second hyperpolarizabilities of zethrenes

Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Jan 2008, AIP Conference Proceedings. Vol. 1046. p. 15-18 4 p.

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

2007

Computing oscillator strengths and related properties

Champagne, B., 1 Dec 2007, AIP Conference Proceedings. 2 ed. Vol. 963. p. 167-170 4 p.

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

Multi-scale simulations for materials and life sciences

Castet, F., Champagne, B., Nakano, M. & Takahashi, H., 1 Dec 2007, AIP Conference Proceedings. 2 ed. Vol. 963. p. 285-286 2 p.

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

Multi-scale simulations for materials and life sciences

Castet, F., Champagne, B., Nakano, M. & Takahashi, H., 1 Dec 2007, AIP Conference Proceedings. 1 ed. Vol. 963. p. 350-378 29 p.

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

Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ

Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Dec 2007, AIP Conference Proceedings. 2 ed. Vol. 963. p. 102-105 4 p.

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