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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance.
Ko, Hsin-Yu; Jia, Junteng; Santra, Biswajit; Wu, Xifan; Car, Roberto; DiStasio, Robert A.
Affiliation
  • Ko HY; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
  • Jia J; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
  • Santra B; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
  • Wu X; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
  • Car R; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States.
  • DiStasio RA; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States.
J Chem Theory Comput ; 16(6): 3757-3785, 2020 Jun 09.
Article in En | MEDLINE | ID: mdl-32045232
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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: United States Country of publication: United States
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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: United States Country of publication: United States