Hybrid-Density Functional Theory, MO Study, and NBO Interpretation of Conformational Behaviors of 2-Halo-1,3-Dioxanes and Their Dithiane and Diselenane Analogs

2012 ◽  
Vol 187 (3) ◽  
pp. 305-320 ◽  
Author(s):  
Nasrin Masnabadi ◽  
Davood Nori-Shargh ◽  
Fatemeh Azarakhshi ◽  
Hadis Zamani Ganji ◽  
Maryam Abbasi Eshlaghi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional ◽  
Nbo Interpretation

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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