Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands.

Duan, Chenru; Ladera, Adriana J; Liu, Julian C-L; Taylor, Michael G; Ariyarathna, Isuru R; Kulik, Heather J

Duan, Chenru; Ladera, Adriana J; Liu, Julian C-L; Taylor, Michael G; Ariyarathna, Isuru R; Kulik, Heather J.

Afiliação

Duan C; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Ladera AJ; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Liu JC; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Taylor MG; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Ariyarathna IR; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

J Chem Theory Comput ; 18(8): 4836-4845, 2022 Aug 09.

Article em En | MEDLINE | ID: mdl-35834742

Assuntos

Complexos de Coordenação; Elementos de Transição; Complexos de Coordenação/química; Ligantes; Aprendizado de Máquina; Elementos de Transição/química

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Elementos de Transição / Complexos de Coordenação Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google