Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks
2014
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Title
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks
Author(s)
Lin, L. C. ; Lee, K. ; Gagliardi, L. ; Neaton, J. B. ; Smit, B.
Published in
Journal of Chemical Theory and Computation
Volume
10
Issue
4
Pages
1477-1488
Date
2014
ISSN
1549-9618
Other identifier(s)
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Laboratories
LSMO
Record Appears in
Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LSMO - Laboratory of molecular simulation
Peer-reviewed publications
Work outside EPFL
Journal Articles
Published
Peer-reviewed publications
Work outside EPFL
Journal Articles
Published
Record creation date
2014-08-14