scholarly journals Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models

2020 ◽  
Vol 124 (20) ◽  
pp. 4053-4061 ◽  
Author(s):  
R. A. Vargas−Hernández
Keyword(s):  
Density Functional ◽  
Bayesian Optimization ◽  
Functional Models ◽  
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.

Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78864-78873 ◽  
Author(s):  
Subhi Baishya ◽  
Ramesh Ch. Deka
Keyword(s):  
Density Functional ◽  
Water Gas Shift ◽  
Hybrid Density Functional Theory ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Cationic Monomer ◽  
Shift Reaction ◽  
Supported Gold ◽  
Water Gas ◽  
Hybrid Density Functional

Neutral gold monomer supported on faujasite (Au0/FAU) exhibits superior catalytic activity towards water gas shift reaction compared to cationic monomer.

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