Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design

Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang; Smit, Berend; Neaton, Jeffrey B.

doi:10.1021/cm502760q

Title: Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design

Journal Article · Tue Feb 10 00:00:00 EST 2015 · Chem. Mater.

DOI:https://doi.org/10.1021/cm502760q· OSTI ID:1210262

Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang; Smit, Berend; Neaton, Jeffrey B.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001015

OSTI ID:: 1210262

Journal Information:: Chem. Mater., Vol. 27; 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

Country of Publication:: United States

Language:: English

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