Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory.

Rosen, Andrew S; Notestein, Justin M; Snurr, Randall Q

Rosen, Andrew S; Notestein, Justin M; Snurr, Randall Q.

Afiliação

Rosen AS; Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois, 60208.
Notestein JM; Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois, 60208.
Snurr RQ; Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois, 60208.

J Comput Chem ; 40(12): 1305-1318, 2019 05 05.

Article em En | MEDLINE | ID: mdl-30715733

Palavras-chave

computational catalysis; density functional theory; high-throughput screening; metal-organic frameworks; methane activation

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article