Performance of dispersion-corrected double hybrid density functional theory: A computational study of OCS-hydrocarbon van der Waals complexes

2013 ◽  
Vol 138 (16) ◽  
pp. 164319 ◽  
Author(s):  
Srimanta Pakhira ◽  
Kaushik Sen ◽  
Chandan Sahu ◽  
Abhijit K. Das
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
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

scholarly journals Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures

RSC Advances ◽  
2018 ◽  
Vol 8 (34) ◽  
pp. 18889-18895 ◽  
Author(s):  
Biao Wang ◽  
Xukai Luo ◽  
Junli Chang ◽  
Xiaorui Chen ◽  
Hongkuan Yuan ◽  
...  
Keyword(s):  
Charge Separation ◽  
Density Functional ◽  
Van Der Waals ◽  
Light Response ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Visible Light Response ◽  
Efficient Charge ◽  
Hybrid Density Functional ◽  
Photocatalytic Applications

In this work, we employ hybrid density functional theory to investigate HfS2-based van der Waals (vdW) heterojunctions for highly efficient photovoltaic and photocatalytic applications.

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