Stabilization Effect of Surface Impurities on the Structure of Ultrasmall ZrO2Nanoparticles: An Ab-Initio Study

2015 ◽  
Vol 119 (27) ◽  
pp. 15618-15626 ◽  
Author(s):  
Roberto Grena ◽  
Olivier Masson ◽  
Laura Portal ◽  
Fabien Rémondière ◽  
Abid Berghout ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Stabilization Effect ◽  
Effect Of Surface

Peptide models XI. Substitution effects on peptide chains. The magnitude of side-chain–backbone interactions in oligopeptides HCO-(NHCHRCO)n-NH2 for R=CH3. An ab initio study

1995 ◽  
Vol 73 (10) ◽  
pp. 1563-1572 ◽  
Author(s):  
M.A. McAllister ◽  
G. Endredi ◽  
J. Ladik ◽  
W. Viviani ◽  
A. Perczel ◽  
...  
Keyword(s):  
Ab Initio ◽  
Stabilization Energy ◽  
Side Chain ◽  
Substitution Effects ◽  
Appreciable Effect ◽  
Ab Initio Study ◽  
Peptide Models ◽  
Stabilization Effect

The stabilization effect of the Me group with respect to H has been determined for peptides of the type HCO-(NH-CHR-CO)n-NH2 for 1 ≤ n ≤ 3. It was found that for the Me group the stabilization energy was in the vicinity of 5.4 kcal/mol. The site of substitution had no appreciable effect on the stabilization energy. The stabilization energy for monomethyl substitution (R=CH3) ranged from 5.21 to 5.60 kcal/mol. For dimethyl substitution the values were between 10.53 and 10.81 kcal/mol, and for trimethyl substitution it was 15.99 kcal/mol. Keywords: stabilization effects of substituents, oligopeptide conformations, ab initio study on HCO-(NHCHRCO)n-NH2.

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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