Density Functional Theory Analysis of Host–Guest Interactions in Cu(II)-Based Metal–Organic Frameworks for Pesticide Detection

2019 ◽  
Vol 2 (9) ◽  
pp. 5469-5474 ◽  
Author(s):  
Shibashis Halder ◽  
Arpita Barma ◽  
Corrado Rizzoli ◽  
Pritam Ghosh ◽  
Partha Roy
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Theory Analysis ◽  
Pesticide Detection ◽  
Functional Theory ◽  
Metal Organic

Substituent effects on through-space intervalence charge transfer in cofacial metal–organic frameworks

2021 ◽  
Author(s):  
Patrick W. Doheny ◽  
Carol Hua ◽  
Bun Chan ◽  
Floriana Tuna ◽  
David Collison ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Substituent Effects ◽  
Electronic Coupling ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural Modifications ◽  
Intervalence Charge Transfer ◽  
Metal Organic

Using a combined experimental, theoretical and density functional theory analysis, important insights into the effects of structural modifications on the degree of electronic coupling and rate of electron transfer are obtained for the framework [Zn(BPPFTzTz)(tdc)]·2DMF.

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

scholarly journals Density Functional Theory Analysis of Carboxylate-Bridged Diiron Units in Two-Dimensional Metal−Organic Grids

2006 ◽  
Vol 128 (17) ◽  
pp. 5634-5635 ◽  
Author(s):  
Ari P. Seitsonen ◽  
Magalí Lingenfelder ◽  
Hannes Spillmann ◽  
Alexandre Dmitriev ◽  
Sebastian Stepanow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensional ◽  
Theory Analysis ◽  
Functional Theory ◽  
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
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