Mechanistic aspects of the dehydration and dehydrohalogenation of halo-hydroxyformaldoxime conformers. A quantum chemical model study

2002 ◽  
Vol 23 (13) ◽  
pp. 1266-1280 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Constantinos A. Tsipis
Keyword(s):  
Quantum Chemical ◽  
Chemical Model ◽  
Model Study ◽  
Quantum Chemical Model

Quantum chemical model study of the acyl migration in 2′(3′)-formylnucleosides

2006 ◽  
Vol 106 (6) ◽  
pp. 1346-1356 ◽  
Author(s):  
Miroslav A. Rangelov ◽  
Georgi N. Vayssilov ◽  
Dimiter D. Petkov
Keyword(s):  
Quantum Chemical ◽  
Acyl Migration ◽  
Chemical Model ◽  
Model Study ◽  
Quantum Chemical Model

Quantum chemical model study of the catalytic isomerization of olefins

1975 ◽  
Vol 24 (3) ◽  
pp. 454-459
Author(s):  
S. G. Gagarin ◽  
D. Gati ◽  
R. Z. Zakharyan ◽  
G. M. Zhidomirov ◽  
L. Ya. Margolis
Keyword(s):  
Quantum Chemical ◽  
Chemical Model ◽  
Model Study ◽  
Catalytic Isomerization ◽  
Quantum Chemical Model

F-CENTER IMPACT ON PHOTOELECTROCHEMICAL PROPERTIES IN HEMATITE

2010 ◽  
Vol 24 (18) ◽  
pp. 1963-1970 ◽  
Author(s):  
ARVIDS STASHANS ◽  
RICHARD RIVERA
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Oxygen Vacancy ◽  
Quantum Chemical ◽  
Vacancy Defect ◽  
Chemical Model ◽  
Photoelectrochemical Properties ◽  
Structural And Optical Properties ◽  
F Center ◽  
Quantum Chemical Model

Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect in hematite have been studied using a quantum-chemical model. Calculated absorption energies, 0.9 eV and 3.6 eV, are discussed in terms of the available experimental data. An explanation for the origin of experimentally observed electron depletion in hematite is proposed.

A Quantum-Chemical Model of Active Centers of Electrochemical Corrosion of Metals

2005 ◽  
Vol 41 (1) ◽  
pp. 7-14 ◽  
Author(s):  
I. N. Shapovalova ◽  
G. O. Tatarchenko ◽  
I. I. Zakharov ◽  
M. F. Tyupalo
Keyword(s):  
Quantum Chemical ◽  
Electrochemical Corrosion ◽  
Chemical Model ◽  
Active Centers ◽  
Quantum Chemical Model

Quantum chemical analysis of thermodynamics of 2D cluster formation of alkanes at the water/vapor interface in the presence of aliphatic alcohols

2015 ◽  
Vol 17 (43) ◽  
pp. 28901-28920 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Kartashynska ◽  
E. A. Belyaeva ◽  
V. B. Fainerman ◽  
D. Vollhardt ◽  
...  
Keyword(s):  
Water Vapor ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Cluster Formation ◽  
Chemical Model ◽  
Ionic Surfactants ◽  
Quantum Chemical Analysis ◽  
Vapor Interface ◽  
Monolayer Formation ◽  
Quantum Chemical Model

A quantum-chemical model for alkane monolayer formation is developed at the water/vapor interface containing non-ionic surfactants.

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