Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

2017 ◽  
Vol 146 (3) ◽  
pp. 034501 ◽  
Author(s):  
B. G. del Rio ◽  
L. E. González ◽  
D. J. González
Keyword(s):  
Ab Initio ◽  
Dynamic Properties ◽  
Bulk Liquid ◽  
Ab Initio Study

An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface

2016 ◽  
Vol 28 (10) ◽  
pp. 107105 ◽  
Author(s):  
Beatriz G. del Rio ◽  
David J. González ◽  
Luis E. González
Keyword(s):  
Ab Initio ◽  
Bulk Liquid ◽  
Ab Initio Study ◽  
Vapor Interface ◽  
Atomic Transport ◽  
Liquid Vapor

scholarly journals Ab-initio study of several static and dynamic properties of liquid palladium and platinum

2017 ◽  
Vol 151 ◽  
pp. 03002 ◽  
Author(s):  
L. E. González ◽  
D. J. González ◽  
Mohammad Riazuddin Molla ◽  
A. Z. Ziauddin Ahmed ◽  
G. M. Bhuiyan
Keyword(s):  
Ab Initio ◽  
Dynamic Properties ◽  
Ab Initio Study

scholarly journals Orbital free ab initio study of static and dynamic properties of some liquid transition metals

2017 ◽  
Vol 151 ◽  
pp. 03001 ◽  
Author(s):  
G. M. Bhuiyan ◽  
Mohammad Riazuddin Molla ◽  
A. Z. Ziauddin Ahmed ◽  
L. E. Gonzalez ◽  
D. J. Gonzalez
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Dynamic Properties ◽  
Ab Initio Study ◽  
Liquid Transition ◽  
Orbital Free

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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