Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions.

Aldossary, Abdulrahman; Gimferrer, Martí; Mao, Yuezhi; Hao, Hongxia; Das, Akshaya K; Salvador, Pedro; Head-Gordon, Teresa; Head-Gordon, Martin.

Aldossary A; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley California 94720, United States.
Gimferrer M; Institut de Química Computacional i Catàlsi and Departament de Química, Universitat de Girona, 17003 Girona, Catalonia Spain.
Mao Y; Department of Chemistry and Biochemistry, San Diego State University, San Diego, California 92182, United States.
Hao H; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley California 94720, United States.
Das AK; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley California 94720, United States.
Salvador P; Institut de Química Computacional i Catàlsi and Departament de Química, Universitat de Girona, 17003 Girona, Catalonia Spain.
Head-Gordon T; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley California 94720, United States.
Head-Gordon M; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley California 94720, United States.

J Phys Chem A ; 127(7): 1760-1774, 2023 Feb 23.

Article en En | MEDLINE | ID: mdl-36753558

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article