Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

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

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@article{84ba3850872c4c56b985b16bed5a7e6f,

title = "Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design",

author = "Kyuho Lee and Howe, {Joshua D.} and Li-Chiang Lin and Berend Smit and Neaton, {Jeffrey B.}",

year = "2015",

doi = "10.1021/cm502760q",

language = "English (US)",

volume = "27",

pages = "668--678",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society",

number = "3",

}

TY - JOUR

T1 - Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

AU - Lee, Kyuho

AU - Howe, Joshua D.

AU - Lin, Li-Chiang

AU - Smit, Berend

AU - Neaton, Jeffrey B.

PY - 2015

Y1 - 2015

U2 - 10.1021/cm502760q

DO - 10.1021/cm502760q

M3 - Article

SN - 0897-4756

VL - 27

SP - 668

EP - 678

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 3

ER -