Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.

Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco; Harvey, Jeremy N; Belanzoni, Paola.

Afiliação

Gaggioli CA; Department of Chemistry, Chemical Theory Center and Supercomputing Institute, University of Minnesota, 207âPleasant Street SE, 55455-0431, Minneapolis, Minnesota, USA.
Belpassi L; Institute of Molecular Science and Technologies (ISTM)-, CNR, via Elce di Sottoâ8, 06123, Perugia, Italy.
Tarantelli F; Consortium for Computational Molecular and Materials Sciences (CMS)2, via Elce di Sottoâ8, 06123, Perugia, Italy.
Harvey JN; Institute of Molecular Science and Technologies (ISTM)-, CNR, via Elce di Sottoâ8, 06123, Perugia, Italy.
Belanzoni P; Consortium for Computational Molecular and Materials Sciences (CMS)2, via Elce di Sottoâ8, 06123, Perugia, Italy.

Chemistry ; 24(20): 5006-5015, 2018 Apr 06.

Article em En | MEDLINE | ID: mdl-29088506