A Hybrid Density Functional Theory/Molecular Mechanics Study of Nickel−Iron Hydrogenase:  Investigation of the Active Site Redox States

1999 ◽  
Vol 121 (18) ◽  
pp. 4468-4477 ◽  
Author(s):  
Patricia Amara ◽  
Anne Volbeda ◽  
Juan Carlos Fontecilla-Camps ◽  
Martin J. Field
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Nickel Iron Hydrogenase ◽  
Nickel Iron ◽  
Redox States ◽  
Iron Hydrogenase ◽  
Hybrid Density Functional

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.

scholarly journals A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

2015 ◽  
Vol 113 (17-18) ◽  
pp. 2842-2854 ◽  
Author(s):  
Arindam Bankura ◽  
Biswajit Santra ◽  
Robert A. DiStasio ◽  
Charles W. Swartz ◽  
Michael L. Klein ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Systematic Study ◽  
Density Functional ◽  
Van Der Waals ◽  
Chloride Ion ◽  
Ion Solvation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional
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