Deductive molecular mechanics of four-coordinated carbon allotropes

2019 ◽  
Vol 21 (33) ◽  
pp. 18138-18148
Author(s):  
Ilya V. Popov ◽  
Victor V. Slavin ◽  
Andrei L. Tchougréeff ◽  
Richard Dronskowski
Keyword(s):  
Molecular Mechanics ◽  
Elastic Properties ◽  
Quantum Chemical ◽  
Energy Scale ◽  
Chemical Model ◽  
Carbon Allotropes ◽  
Quantum Chemical Model

We propose a semi-quantitative quantum-chemical model ranging the energies of four-coordinated carbon allotropes on the energy scale and providing efficient and precise estimates of their structure and elastic properties (hardness).

scholarly journals Relative stability of diamond and graphite as seen through bonds and hybridizations

2019 ◽  
Vol 21 (21) ◽  
pp. 10961-10969 ◽  
Author(s):  
Ilya V. Popov ◽  
Arno L. Görne ◽  
Andrei L. Tchougréeff ◽  
Richard Dronskowski
Keyword(s):  
Relative Stability ◽  
Quantum Chemical ◽  
Chemical Model ◽  
Carbon Allotropes ◽  
Structural Differences ◽  
Quantum Chemical Model

We propose a semi-quantitative quantum-chemical model correctly ranking the ubiquitous carbon allotropes diamond and graphite in terms of energy despite their drastic structural differences.

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 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 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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