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scholarly journals Ab initio predictions of structures and physical properties of the KCuX (X = Se and Te) phases under pressure

2022 ◽  
Vol 30 ◽  
pp. e00616
Author(s):  
M. Boualleg ◽  
B. Bennecer ◽  
F. Kalarasse
Keyword(s):  
Physical Properties ◽  
Ab Initio

Thermodynamic assessment of the Ga–La and Ga–Pr systems supported by ab-initio calculations

Calphad ◽  
2022 ◽  
Vol 76 ◽  
pp. 102387
Author(s):  
S. Boudraa ◽  
Y. Djaballah ◽  
Y. Mansouri ◽  
A. Belgacem Bouzida
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermodynamic Assessment

Coralloid-Pt nanodendrites decorated nanoporous gold films with exceptional ORR performance and ab initio DFT studies

2022 ◽  
Vol 578 ◽  
pp. 152117
Author(s):  
Conghui Si ◽  
Xuejiao Yan ◽  
Qifang Lu ◽  
Enyan Guo ◽  
Jing Luo ◽  
...  
Keyword(s):  
Ab Initio ◽  
Nanoporous Gold ◽  
Gold Films ◽  
Dft Studies ◽  
Ab Initio Dft

scholarly journals Ab initio calculations of material properties for modeling debris: FY21 Progress Report

2022 ◽  
Author(s):  
David Abrecht ◽  
Pablo Moresco ◽  
Erik Nykwest ◽  
Ashley Shields
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Material Properties ◽  
Progress Report

Ab-initio study of lead-free double Perovskites Cs2AgZBr6 (Z = Bi, Sb) for Solar cells and other renewable energy applications

2022 ◽  
Vol 306 ◽  
pp. 122781
Author(s):  
Muhammad Waqas Mukhtar ◽  
M. Ramzan ◽  
Muhammad Rashid ◽  
Altaf Hussain ◽  
Muhammad Imran ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Solar Cells ◽  
Ab Initio ◽  
Lead Free ◽  
Double Perovskites ◽  
Ab Initio Study ◽  
Energy Applications

scholarly journals The impact of anionic vacancies on the mechanical properties of NbC and NbN: An ab initio study

2022 ◽  
Vol 203 ◽  
pp. 111113
Author(s):  
P.W. Muchiri ◽  
K.K. Korir ◽  
N.W. Makau ◽  
G.O. Amolo
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
The Impact

Ab initio simulation of rarefied flows of gaseous mixtures in the system of microbeams with different temperatures

2022 ◽  
Vol 131 ◽  
pp. 105872
Author(s):  
Xiaowei Wang ◽  
Zhijun Zhang ◽  
Feng Han ◽  
Wenqing Zhang ◽  
Shiwei Zhang
Keyword(s):  
Ab Initio ◽  
Gaseous Mixtures ◽  
Ab Initio Simulation ◽  
Rarefied Flows ◽  
Different Temperatures

Chalcogens’ impurities and a single F-center in perovskite SrHfO3 compound: Ab initio calculations

2022 ◽  
Vol 138 ◽  
pp. 106271
Author(s):  
S. Dahbi ◽  
N. Tahiri ◽  
O. El Bounagui ◽  
H. Ez-Zahraouy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
F Center
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