Performance of van der Waals Corrected Functionals for Guest Adsorption in the M<sub>2</sub>(dobdc) Metal-Organic Frameworks.

Vlaisavljevich, Bess; Huck, Johanna; Hulvey, Zeric; Lee, Kyuho; Mason, Jarad A; Neaton, Jeffrey B; Long, Jeffrey R; Brown, Craig M; Alfè, Dario; Michaelides, Angelos; Smit, Berend

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M₂(dobdc) Metal-Organic Frameworks.

Vlaisavljevich, Bess; Huck, Johanna; Hulvey, Zeric; Lee, Kyuho; Mason, Jarad A; Neaton, Jeffrey B; Long, Jeffrey R; Brown, Craig M; Alfè, Dario; Michaelides, Angelos; Smit, Berend.

Afiliação

Hulvey Z; Center for Neutron Research, National Institute of Standards and Technology , Gaithersburg, Maryland 20899, United States.
Lee K; Department of Materials Science and Engineering, University of Maryland , College Park, Maryland 20742 United States.
Long JR; Kavli Energy Nanosciences Institute at Berkeley , Berkeley, California 94720, United States.
Alfè D; Center for Neutron Research, National Institute of Standards and Technology , Gaithersburg, Maryland 20899, United States.
Michaelides A; Department of Chemical and Biomolecular Engineering, University of Delaware , Newark, Delaware 19716, United States.
Smit B; Department of Earth Sciences, Thomas Young Centre and London Centre for Nanotechnology, University College London , Gower Street, London WC1E 6BT, United Kingdom.

J Phys Chem A ; 121(21): 4139-4151, 2017 Jun 01.

Article em En | MEDLINE | ID: mdl-28436661

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2017 Tipo de documento: Article

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