Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David

Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David.

Afiliação

Heinen J; Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098X, Amsterdam, The Netherlands.
Burtch NC; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive NW, Atlanta, Georgia, 30332, US.
Walton KS; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive NW, Atlanta, Georgia, 30332, US.
Fonseca Guerra C; Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.
Dubbeldam D; Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098X, Amsterdam, The Netherlands.

Chemistry ; 22(50): 18045-18050, 2016 Dec 12.

Article em En | MEDLINE | ID: mdl-27805761

Palavras-chave

Cu-BTC; ab initio calculations; metal-organic frameworks; molecular orbital theory; open metal sites

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2016 Tipo de documento: Article País de afiliação: Holanda

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