Density functional theory calculations on the active site of biotin synthase: mechanism of S transfer from the Fe2S2 cluster and the role of 1st and 2nd sphere residues

2015 ◽  
Vol 20 (7) ◽  
pp. 1147-1162 ◽  
Author(s):  
Atanu Rana ◽  
Subal Dey ◽  
Amita Agrawal ◽  
Abhishek Dey
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biotin Synthase ◽  
Functional Theory

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101216-101225 ◽  
Author(s):  
Renan Augusto Pontes Ribeiro ◽  
Sergio Ricardo de Lazaro ◽  
Carlo Gatti
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Multiferroic Properties ◽  
Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

Role of Zr in strengthening MoSi2 from density functional theory calculations

2018 ◽  
Vol 145 ◽  
pp. 470-476 ◽  
Author(s):  
Hui Zheng ◽  
Richard Tran ◽  
Xiang-Guo Li ◽  
Balachandran Radhakrishnan ◽  
Shyue Ping Ong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

2020 ◽  
Vol 49 (10) ◽  
pp. 3129-3137 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Catalyzed Reactions ◽  
Metal Catalyzed ◽  
Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

scholarly journals Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.

Bingel–Hirsch reaction mechanisms on TiSc2N@Ih-C80: the role of endohedral titanium nitride

2016 ◽  
Vol 18 (14) ◽  
pp. 9709-9714 ◽  
Author(s):  
Pei Zhao ◽  
Jing-Shuang Dang ◽  
Xiang Zhao
Keyword(s):  
Density Functional Theory ◽  
Titanium Nitride ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Both singly bonded monoadducts and cycloadducts were considered to investigate Bingel–Hirsch reaction on TiSc2N@C80 by density functional theory calculations.

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