Force-field development from electronic structure calculations with periodic boundary conditions: Applications to gaseous adsorption and transport in metal-organic frameworks

Journal of Chemical Theory and Computation

Volumn 10, Issue 4, 2014, Pages 1477-1488

  Lin, Li Chiang ^a   Lee, Kyuho ^a,b   Gagliardi, Laura ^c   Neaton, Jeffrey B ^a,b   Smit, Berend ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84898412623     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500094w     Document Type: Article

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