Publications by Year: 2013

Huix-Rotllant M, Filatov M, Gozem S, Schapiro I, Olivucci M, Ferré N. Assessment of density functional theory for describing the correlation effects on the ground and excited state potential energy surfaces of a retinal chromophore model. Journal of Chemical Theory and Computation [Internet]. 2013;9 (9) :3917 - 3932. Publisher's Version
Schapiro I, Sivalingam K, Neese F. Assessment of n-electron valence state perturbation theory for vertical excitation energies. Journal of Chemical Theory and Computation [Internet]. 2013;9 (8) :3567 - 3580. Publisher's Version
Schweinfurth D, Krzystek J, Schapiro I, Demeshko S, Klein J, Telser J, Ozarowski A, Su C-Y, Meyer F, Atanasov M, et al. Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: A combined structural, magnetometric, spectroscopic, and theoretical study. Inorganic Chemistry [Internet]. 2013;52 (12) :6880 - 6892. Publisher's Version
Huntress MM, Gozem S, Malley KR, Jailaubekov AE, Vasileiou C, Vengris M, Geiger JH, Borhan B, Schapiro I, Larsen DS, et al. Toward an understanding of the retinal chromophore in rhodopsin mimics. Journal of Physical Chemistry B [Internet]. 2013;117 (35) :10053 - 10070. Publisher's Version
El-Khoury PZ, Joseph S, Schapiro I, Gozem S, Olivucci M, Tarnovsky AN. Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories. Journal of Physical Chemistry A [Internet]. 2013;117 (44) :11271 - 11275. Publisher's Version