Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion.

Penrod, Katheryn A; Burgess, Maximiliano Aldo; Akbarian, Dooman; Dabo, Ismaila; Woodward, W H Hunter; van Duin, Adri C T

Penrod, Katheryn A; Burgess, Maximiliano Aldo; Akbarian, Dooman; Dabo, Ismaila; Woodward, W H Hunter; van Duin, Adri C T.

Afiliação

Penrod KA; Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Burgess MA; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Akbarian D; Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Dabo I; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Woodward WHH; Analytical Science, The Dow Chemical Company, Midland, Michigan 48667, USA.
van Duin ACT; Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.

J Chem Phys ; 155(21): 214104, 2021 Dec 07.

Article em En | MEDLINE | ID: mdl-34879661

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos País de publicação: Estados Unidos

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