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Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch.
Zhou, Guoqing; Nebgen, Ben; Lubbers, Nicholas; Malone, Walter; Niklasson, Anders M N; Tretiak, Sergei.
Affiliation
  • Zhou G; Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089, United States.
  • Nebgen B; Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
  • Lubbers N; Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
  • Malone W; Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
  • Niklasson AMN; Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
  • Tretiak S; Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
J Chem Theory Comput ; 16(8): 4951-4962, 2020 Aug 11.
Article in En | MEDLINE | ID: mdl-32609513
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies Language: En Journal: J Chem Theory Comput Year: 2020 Document type: Article Affiliation country: Country of publication:
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies Language: En Journal: J Chem Theory Comput Year: 2020 Document type: Article Affiliation country: Country of publication: