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Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identification of Small Molecule Solution-Phase Reactions.
Le, Hung M; Kumar, Sushant; May, Nathan; Martinez-Baez, Ernesto; Sundararaman, Ravishankar; Krishnamoorthy, Bala; Clark, Aurora E.
Affiliation
  • Le HM; Department of Chemistry, Washington State University, Pullman, Washington 99164, United States.
  • Kumar S; Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
  • May N; Department of Mathematics and Statistics, Washington State University, Vancouver, Washington 98686, United States.
  • Martinez-Baez E; Department of Chemistry, Washington State University, Pullman, Washington 99164, United States.
  • Sundararaman R; Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
  • Krishnamoorthy B; Department of Mathematics and Statistics, Washington State University, Vancouver, Washington 98686, United States.
  • Clark AE; Department of Chemistry, Washington State University, Pullman, Washington 99164, United States.
J Chem Theory Comput ; 18(3): 1286-1296, 2022 Mar 08.
Article in En | MEDLINE | ID: mdl-35225611
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Diagnostic_studies / Prognostic_studies Language: En Journal: J Chem Theory Comput Year: 2022 Document type: Article Affiliation country: United States
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Diagnostic_studies / Prognostic_studies Language: En Journal: J Chem Theory Comput Year: 2022 Document type: Article Affiliation country: United States