Automated input structure generation for single-ended reaction path optimizations.

Geiger, Julian; Settels, Volker; Deglmann, Peter; Schäfer, Ansgar; Bergeler, Maike

Geiger, Julian; Settels, Volker; Deglmann, Peter; Schäfer, Ansgar; Bergeler, Maike.

Afiliação

Geiger J; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Tarragona, Spain.
Settels V; BASF SE, Ludwigshafen, Rhineland-Palatinate, Germany.
Deglmann P; BASF SE, Ludwigshafen, Rhineland-Palatinate, Germany.
Schäfer A; BASF SE, Ludwigshafen, Rhineland-Palatinate, Germany.
Bergeler M; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Tarragona, Spain.

J Comput Chem ; 43(24): 1662-1674, 2022 09 15.

Article em En | MEDLINE | ID: mdl-35866245

Assuntos

Algoritmos

Palavras-chave

quantum chemistry; reaction networks; reactivity prediction; single-ended reaction path optimization; transition-state optimization

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Algoritmos Tipo de estudo: Prognostic_studies Idioma: En Revista: J Comput Chem Ano de publicação: 2022 Tipo de documento: Article

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