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Research Output 1997 2016

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Article
2009

Extensive TD-DFT benchmark: Singlet-excited states of organic molecules

Jacquemin, D., Wathelet, V., Perpete, E. & Adamo, C., 2009, In : Journal of Chemical Theory and Computation. 5, 9, p. 2420-2435

Research output: Contribution to journalArticle

Spectral properties of spirooxazine photochromes: TD-DFT insights

Perrier, A., Maurel, F., Perpete, E., Wathelet, V. & Jacquemin, D., 2009, In : Journal of physical chemistry A. 113, 46, p. 13004-13012

Research output: Contribution to journalArticle

2007
2006
2005

Effects of chain substitution on the structures and properties of polyphosphinoborane

Jacquemin, D., Wathelet, V. & Perpète, E., 2004, In : Macromolecules. 37, p. 5040-5046 7 p.

Research output: Contribution to journalArticle

Theoretical investigation of substituted anthraquinone dyes

Jacquemin, D., Preat, J., Charlot, M., Wathelet, V., André, J-M. & Perpète, E., 2004, In : Journal of chemical physics. 121, 4, p. 1736-1743 8 p.

Research output: Contribution to journalArticle

1998

Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Wathelet, V., Champagne, B., Mosley, D. H., Perpète, É. A. & André, J-M., 19 Feb 1998, In : Journal of Molecular Structure: THEOCHEM. 425, 1-2, p. 95-100 6 p.

Research output: Contribution to journalArticle

Vibrational spectra
Molecular Dynamics Simulation
Molecular dynamics
plane waves
Railroad cars
1997

Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics

Wathelet, V., Champagne, B., Mosley, D. H., André, J-M. & Massidda, S., 5 Sep 1997, In : Chemical Physics Letters. 275, 5-6, p. 506-512 7 p.

Research output: Contribution to journalArticle

Vibrational spectra
diatomic molecules
Molecular dynamics
plane waves
Railroad cars