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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

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [3];  [4];  [2]
  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; OSTI
  2. 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
  3. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MinnesotaMN55455-0431, United States
  4. Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut06492, United States
+ Show Author Affiliations
Not provided.
Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0015997
OSTI ID:
2420438
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 12 Vol. 18; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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