Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory-Reference-Cited by-同舟云学术

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

Published:2017-12-18 Issue:20 Volume:24 Page:5006-5015
ISSN:0947-6539
Container-title:Chemistry - A European Journal
language:en
Short-container-title:Chem. Eur. J.

Author:

Gaggioli Carlo Alberto¹,Belpassi Leonardo²³^ORCID,Tarantelli Francesco²³⁴^ORCID,Harvey Jeremy N.⁵^ORCID,Belanzoni Paola²³⁴^ORCID

Affiliation:

1. Department of Chemistry; Chemical Theory Center and Supercomputing Institute; University of Minnesota; 207 Pleasant Street SE 55455-0431 Minneapolis Minnesota USA

2. Institute of Molecular Science and Technologies (ISTM)-; CNR; via Elce di Sotto 8 06123 Perugia Italy

3. Consortium for Computational Molecular and Materials Sciences (CMS); via Elce di Sotto 8 06123 Perugia Italy

4. Department of Chemistry; Biology and Biotechnology; University of Perugia; via Elce di Sotto 8 06123 Perugia Italy

5. Department of Chemistry; KU Leuven; Celestijnenlaan 200F B-3001 Heverlee Belgium

Funder

European Cooperation in Science and Technology

Publisher

Wiley

Subject

General Chemistry,Catalysis,Organic Chemistry

Reference61 articles.

1. Two-State Reactivity as a New Concept in Organometallic Chemistry

2. Spin-forbidden reactions: computational insight into mechanisms and kinetics

3. Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient

4. A direct method for the location of the lowest energy point on a potential surface crossing

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