Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Verploegh, Ross J.; Kulkarni, Ambarish; Boulfelfel, Salah Eddine; Haydak, Jonathan C.; Tang, Dai; Sholl, David S.

doi:10.1021/acs.jpcc.9b00733

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Journal Article · Tue Mar 05 23:00:00 EST 2019 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.9b00733· OSTI ID:1611124

Verploegh, Ross J. ^[1]; Kulkarni, Ambarish ^[2]; Boulfelfel, Salah Eddine ^[3]; Haydak, Jonathan C. ^[3]; Tang, Dai ^[3]; ^[3]

School of Chemical &, Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0100, United States; DOE/OSTI
SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, 450 Serra Mall, Stanford, California 94305, United States
School of Chemical &, Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0100, United States

Not provided.

Research Organization:: UNIVERSITY OF MINNESOTA; Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0008688

OSTI ID:: 1611124

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 14 Vol. 123; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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