Equation of state of U2Mo up-to Mbar pressure range: Ab-initio study

2018 ◽  
Author(s):  
D. Mukherjee ◽  
B. D. Sahoo ◽  
K. D. Joshi ◽  
T. C. Kaushik
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Pressure Range ◽  
Ab Initio Study

Ab initio study of thermodynamically consistent equation of state of warm dense aluminum plasma

2016 ◽  
Vol 23 (9) ◽  
pp. 092710 ◽  
Author(s):  
Xiang Gao ◽  
Liang Chen ◽  
Ramón Valencia ◽  
Weiyi Xia ◽  
Weiwei Gao ◽  
...  
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Aluminum Plasma ◽  
Consistent Equation

scholarly journals Equation of State for Shock Compressed Xenon in the Ionization Regime: ab Initio Study

2012 ◽  
Vol 58 (1) ◽  
pp. 160-164 ◽  
Author(s):  
Cong Wang ◽  
Yun-Jun Gu ◽  
Qi-Feng Chen ◽  
Xian-Tu He ◽  
Ping Zhang
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Ab Initio Study

Ab initio study of lattice dynamics and thermal equation of state of Ni

2012 ◽  
Vol 407 (3) ◽  
pp. 330-334 ◽  
Author(s):  
Zhao-Yi Zeng ◽  
Cui-E Hu ◽  
Ling-Cang Cai ◽  
Fu-Qian Jing
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Lattice Dynamics ◽  
Ab Initio Study ◽  
Thermal Equation ◽  
Thermal Equation Of State

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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