Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions-Reference-Cited by-同舟云学术

Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions

Published:2022-11-28 Issue:12 Volume:18 Page:7671-7682
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chen Wenqi¹^ORCID,Zhang Pengchao¹^ORCID,Truhlar Donald G.²^ORCID,Zheng Jingjing³,Xu Xuefei¹^ORCID

Affiliation:

1. Center for Combustion Energy, Department of Energy and Power Engineering, and Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing100084, China

2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MinnesotaMN55455-0431, United States

3. Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut06492, United States

Funder

Office of Science

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00952

Reference77 articles.

1. Importance of quartic anharmonicity for bending partition functions in transition-state theory