Ab initio simulation of the effect of the potential of water on the electronic structure of arginine

2011 ◽  
Vol 18 (3) ◽  
pp. 859-870 ◽  
Author(s):  
Xingrong Wang ◽  
Haoping Zheng
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Simulation

Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl−and CO32−Counteranions

2011 ◽  
Vol 115 (13) ◽  
pp. 3531-3537 ◽  
Author(s):  
Deyse G. Costa ◽  
Alexandre B. Rocha ◽  
Wladmir F. Souza ◽  
Sandra Shirley X. Chiaro ◽  
Alexandre A. Leitão
Keyword(s):  
Free Energy ◽  
Electronic Structure ◽  
Ab Initio ◽  
Gibbs Free Energy ◽  
Ab Initio Simulation

scholarly journals Effective n-type F-doped MoSe2 monolayers

RSC Advances ◽  
2017 ◽  
Vol 7 (43) ◽  
pp. 26673-26679 ◽  
Author(s):  
Xu Zhao ◽  
Xiaonan Zhang ◽  
Tianxing Wang ◽  
Shuyi Wei ◽  
Lin Yang
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Formation ◽  
First Principles ◽  
Formation Energy ◽  
Ab Initio Simulation ◽  
Transition Level ◽  
Simulation Package ◽  
First Principles Method

Using a first-principles method, based on the Vienna Ab-initio Simulation Package (VASP), we have studied the electronic structure, formation energy and transition level of a MoSe2 monolayer doped with V and VII atoms.

Ab initio simulation of the electronic structure of δ-Ta2O5 with oxygen vacancy and comparison with experiment

2011 ◽  
Vol 112 (6) ◽  
pp. 1035-1041 ◽  
Author(s):  
M. V. Ivanov ◽  
T. V. Perevalov ◽  
V. Sh. Aliev ◽  
V. A. Gritsenko ◽  
V. V. Kaichev
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio ◽  
Ab Initio Simulation ◽  
Comparison With Experiment
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