In silico screening of metal–organic frameworks in separation applications
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Title
In silico screening of metal–organic frameworks in separation applications
Authors
Keywords
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Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 22, Pages 10593
Publisher
Royal Society of Chemistry (RSC)
Online
2011-05-03
DOI
10.1039/c1cp20282k
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- A comment on the flexibility of framework in molecular dynamics simulations of zeolites
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- (2009) D. Britt et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2008) Bjørnar Arstad et al. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
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- (2008) Fabrice Salles et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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