Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

Published 2014 View Full Article

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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
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 10, Issue 4, Pages 1477-1488
Publisher
American Chemical Society (ACS)
Online
2014-02-26
DOI
10.1021/ct500094w

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