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Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks
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, BerendLanguage:
english
Journal:
The Journal of Physical Chemistry C
DOI:
10.1021/acs.jpcc.6b03393
Date:
May, 2016
File:
PDF, 2.71 MB
english, 2016