scholarly journals Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450

2007 ◽  
Vol 108 (4) ◽  
pp. 631-650 ◽  
Author(s):  
Mitsuo Shoji ◽  
Hiroshi Isobe ◽  
Toru Saito ◽  
Hirotaka Yabushita ◽  
Kenichi Koizumi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Chemical Bonds ◽  
Functional Theory ◽  
Theory Of Chemical Bonds ◽  
Hybrid Density Functional

scholarly journals Electronic structure of two-dimensional In and Bi metal on BN nanosheets

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9342-9347 ◽  
Author(s):  
Maolin Bo ◽  
Jibiao Li ◽  
Chuang Yao ◽  
Zhongkai Huang ◽  
Lei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Two Dimensional ◽  
Functional Theory ◽  
Hybrid Density Functional

The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT).

scholarly journals Covalency in AnCl3 (An = Th–No)

2021 ◽  
Author(s):  
Sophie Cooper ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Bond Lengths ◽  
Hybrid Density Functional

The geometric and electronic structures of AnCl3 are studied computationally using scalar relativistic, hybrid density functional theory (PBE0). The An–Cl bond lengths generally decrease across the 5f series, although there...

The instability of S vacancies in Cu2ZnSnS4

RSC Advances ◽  
2016 ◽  
Vol 6 (19) ◽  
pp. 15424-15429 ◽  
Author(s):  
Xiaoli Zhang ◽  
Miaomiao Han ◽  
Zhi Zeng ◽  
Hai Qing Lin
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
The Earth ◽  
Absorber Material ◽  
Earth Abundant ◽  
Screened Exchange ◽  
Hybrid Density Functional

The electronic structures of the possible charge states of vacancies in the earth-abundant solar cell absorber material Cu2ZnSnS4 (CZTS) are investigated using screened-exchange hybrid density functional theory.

scholarly journals Solid-state chemistry of glassy antimony oxides

2015 ◽  
Vol 3 (43) ◽  
pp. 11349-11356 ◽  
Author(s):  
Chang-Eun Kim ◽  
Jonathan M. Skelton ◽  
Aron Walsh ◽  
Aloysius Soon
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solid State ◽  
Electronic Structures ◽  
Density Functional ◽  
Solid State Chemistry ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Antimony Oxides ◽  
Hybrid Density Functional

Using hybrid density-functional theory (DFT) and ab initio molecular dynamics, we calculate and characterize glassy amorphous antimony oxides in elevated oxygen environments, and provide information on how their atomic and electronic structures change as a function of their oxygen environment.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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