Département de chimie moléculaire

Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane., Cordova, Felipe, L Doriol Joubert, Ipatov Andrei, Casida Mark E., Filippi Claudia, and Vela Alberto. , J. Chem. Phys., Volume 127, Number 16, p.164111/1–164111/18, (2007)

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states., Ipatov, Andrei, Cordova Felipe, Doriol Loic Joubert, and Casida Mark E. , J. Mol. Struct. THEOCHEM, Volume 914, Number 1-3, p.60–73, (2009)

Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane., Huix-Rotllant, Miquel, Natarajan Bhaarathi, Ipatov Andrei, C Wawire Muhavini, Deutsch Thierry, and Casida Mark E. , Phys. Chem. Chem. Phys., Volume 12, Number 39, p.12811–12825, (2010)

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores., Huix-Rotllant, Miquel, Ipatov Andrei, Rubio Angel, and Casida Mark E. , Chem. Phys., Volume 391, Number 1, p.120–129, (2011)