Unrevealing the nature of α-keratin EPR signal: an ab-initio study

2021 ◽  
Author(s):  
Nadia Babaei ◽  
Yavar Taghipour Azar ◽  
farhood Ziaie ◽  
Mehdi Janbazi
Keyword(s):  
Ab Initio ◽  
Experimental Studies ◽  
Ab Initio Study ◽  
Epr Signal

Fingernail as a biodosimetry material analyzed by the EPR technique has been of great attention in several experimental studies. One of the most challenging issues that should be addressed is...

scholarly journals Ab-Initio Study of the Electron-Phonon Interaction of a Single Fe Adatom on the MgO/Ag(100) Surface

Proceedings ◽  
2019 ◽  
Vol 26 (1) ◽  
pp. 33
Author(s):  
Garai-Marin ◽  
Ibañez-Azpiroz ◽  
Garcia-Goiricelaya ◽  
Gurtubay ◽  
Eiguren
Keyword(s):  
Ab Initio ◽  
Magnetic Moment ◽  
Experimental Studies ◽  
Quantum States ◽  
High Density ◽  
Ab Initio Study ◽  
Phonon Interaction ◽  
Storage Devices ◽  
Electron Phonon Interaction ◽  
Important Challenge

Controlling the magnetic moment of individual atoms is a technologically important challenge,with applications as high density storage devices. Breakthrough experimental studies have recentlyshown that it is possible to create stable magnetic quantum states in individual adatoms [1–3]. [...]

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

Ab initio study of pentacene on Au(001) surface

2005 ◽  
Vol 589 (1-3) ◽  
pp. 8-18 ◽  
Author(s):  
Kyuho Lee ◽  
Jaejun Yu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

scholarly journals Ab initio study of surface stress response to charging

2007 ◽  
Vol 78 (1) ◽  
pp. 13001 ◽  
Author(s):  
Y Umeno ◽  
C Elsässer ◽  
B Meyer ◽  
P Gumbsch ◽  
M Nothacker ◽  
...  
Keyword(s):  
Stress Response ◽  
Ab Initio ◽  
Surface Stress ◽  
Ab Initio Study
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