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Title: Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

Authors:
; ; ;  [1];  [2]; ; ; ; ;  [3];  [2]
  1. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States; Synopsys, Inc., Mountain View, California 94043, United States
  2. Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
  3. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388677
DOE Contract Number:  
SC0001015
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 23; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Mercado, Rocio, Vlaisavljevich, Bess, Lin, Li-Chiang, Lee, Kyuho, Lee, Yongjin, Mason, Jarad A., Xiao, Dianne J., Gonzalez, Miguel I., Kapelewski, Matthew T., Neaton, Jeffrey B., and Smit, Berend. Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b03393.
Mercado, Rocio, Vlaisavljevich, Bess, Lin, Li-Chiang, Lee, Kyuho, Lee, Yongjin, Mason, Jarad A., Xiao, Dianne J., Gonzalez, Miguel I., Kapelewski, Matthew T., Neaton, Jeffrey B., & Smit, Berend. Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks. United States. doi:10.1021/acs.jpcc.6b03393.
Mercado, Rocio, Vlaisavljevich, Bess, Lin, Li-Chiang, Lee, Kyuho, Lee, Yongjin, Mason, Jarad A., Xiao, Dianne J., Gonzalez, Miguel I., Kapelewski, Matthew T., Neaton, Jeffrey B., and Smit, Berend. Wed . "Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks". United States. doi:10.1021/acs.jpcc.6b03393.
@article{osti_1388677,
title = {Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks},
author = {Mercado, Rocio and Vlaisavljevich, Bess and Lin, Li-Chiang and Lee, Kyuho and Lee, Yongjin and Mason, Jarad A. and Xiao, Dianne J. and Gonzalez, Miguel I. and Kapelewski, Matthew T. and Neaton, Jeffrey B. and Smit, Berend},
abstractNote = {},
doi = {10.1021/acs.jpcc.6b03393},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 23,
volume = 120,
place = {United States},
year = {2016},
month = {6}
}

Works referencing / citing this record:

CCDC 1579479: Experimental Crystal Structure Determination: REKYIS : catena-[(μ-2,5-dioxybenzene-1,4-dicarboxylato)-diaqua-di-cobalt hydrate]
dataset, October 2017