Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1, and T1 States-Reference-Cited by-同舟云学术

Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1, and T1 States

Published:2021-06-16 Issue:7 Volume:17 Page:4157-4168
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Guan Yafu¹,Xie Changjian²,Guo Hua³^ORCID,Yarkony David R.¹^ORCID

Affiliation:

1. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States

2. Institute of Modern Physics, Northwest University, Xi’an, Shaanxi 710069, People’s Republic of China

3. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States

Funder

National Natural Science Foundation of Chima

National Energy Reearch Scientific Computing Center (NERSC)

Center for Advanced Resxearch Computing (CARC)

Maryland Advanced Research Computing Center(MARCC)

Department of Energy Basic Energy Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00370

Reference65 articles.

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2. The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping

3. Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture

4. Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+

5. Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine

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