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

2015 ◽  
Vol 27 (3) ◽  
pp. 668-678 ◽  
Author(s):  
Kyuho Lee ◽  
Joshua D. Howe ◽  
Li-Chiang Lin ◽  
Berend Smit ◽  
Jeffrey B. Neaton
Keyword(s):  
Density Functional Theory ◽  
Small Molecule ◽  
Density Functional ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Molecule Adsorption ◽  
Open Site ◽  
Metal Organic

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

A density functional theory study of a series of functionalized metal-organic frameworks

2006 ◽  
Vol 420 (1-3) ◽  
pp. 256-260 ◽  
Author(s):  
Daejin Kim ◽  
Tae Bum Lee ◽  
Sang Beom Choi ◽  
Ji Hye Yoon ◽  
Jaheon Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic

Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study

ChemPhysChem ◽  
2011 ◽  
Vol 13 (1) ◽  
pp. 245-249 ◽  
Author(s):  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Pipat Khongpracha ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic

Ethane C–H bond activation on the Fe(iv)–oxo species in a Zn-based cluster of metal–organic frameworks: a density functional theory study

2017 ◽  
Vol 19 (5) ◽  
pp. 3782-3791 ◽  
Author(s):  
Sarawoot Impeng ◽  
Siwarut Siwaipram ◽  
Sareeya Bureekaew ◽  
Michael Probst
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic

The generation of a Fe(iv)–oxo complex and its reactivity for C–H bond activation of ethane have been theoretically unraveled.

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