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Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [3]
  1. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States
  2. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States; Department of Chemistry, Beijing Normal University, Beijing 100875, China
  3. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States; Departments of Bioengineering and Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States

Not provided.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1981877
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 2; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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