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Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian.
Schneider, Patrick E; Tao, Zhen; Pavosevic, Fabijan; Epifanovsky, Evgeny; Feng, Xintian; Hammes-Schiffer, Sharon.
Affiliation
  • Schneider PE; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.
  • Tao Z; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.
  • Pavosevic F; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.
  • Epifanovsky E; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Feng X; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA.
  • Hammes-Schiffer S; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.
J Chem Phys ; 154(5): 054108, 2021 Feb 07.
Article in En | MEDLINE | ID: mdl-33557565
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Full text: 1 Database: MEDLINE Language: En Year: 2021 Type: Article
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Full text: 1 Database: MEDLINE Language: En Year: 2021 Type: Article