Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping-Reference-Cited by-同舟云学术

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Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

Published:2019-06-05 Issue:7 Volume:15 Page:3929-3940
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Polyak Iakov¹^ORCID,Hutton Lewis¹,Crespo-Otero Rachel²^ORCID,Barbatti Mario³^ORCID,Knowles Peter J.¹^ORCID

Affiliation:

1. School of Chemistry, Cardiff University, Cardiff CF10 3AT, United Kingdom

2. School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, United Kingdom

3. Aix-Marseille Univ, CNRS, ICR, Marseille, France

Funder

Agence Nationale de la Recherche

European Regional Development Fund

Excellence Initiative of Aix-Marseille University (A*MIDEX)

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00396

Reference60 articles.

1. Ultrafast polyene dynamics: the ring opening of 1,3-cyclohexadiene derivatives

2. The Conservation of Orbital Symmetry

3. Symmetry control and photoinduced reactions

4. The Ultrafast Pathway of Photon-Induced Electrocyclic Ring-Opening Reactions: The Case of 1,3-Cyclohexadiene

5. Femtosecond photochemical ring opening of 1,3-cyclohexadiene studied by time-resolved intense-field ionization

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2. Ultrafast Photoinduced Dynamics in 1,3-Cyclohexadiene: A Comparison of Trajectory Surface Hopping Schemes†;Journal of Chemical Theory and Computation;2024-07-01

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