Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate

2003 ◽  
Vol 107 (44) ◽  
pp. 9463-9478 ◽  
Author(s):  
Amity Andersen ◽  
Emily A. Carter
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Dimethyl Ether ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Chain Branching ◽  
Functional Theory ◽  
Hybrid Density Functional

Exploring the role of vacancy defects in the optical properties of LiMgPO4

2020 ◽  
Vol 22 (28) ◽  
pp. 16244-16257 ◽  
Author(s):  
Pampa Modak ◽  
Brindaban Modak
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Structure Calculation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Hybrid Density Functional

A systematic electronic structure calculation employing hybrid density functional theory has been carried out to explore the role of all possible vacancy defects in neutral and charged states in the optical properties of LiMgPO4.

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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