scholarly journals Role of electron localization in density functionals

2014 ◽  
Vol 90 (24) ◽  
Author(s):  
M. J. P. Hodgson ◽  
J. D. Ramsden ◽  
T. R. Durrant ◽  
R. W. Godby
Keyword(s):  
Electron Localization ◽  
Density Functionals

The role of the Lewis acid−base properties in the supramolecular association of 1,2,5-chalcogenadiazoles

2013 ◽  
Vol 91 (5) ◽  
pp. 338-347 ◽  
Author(s):  
Anthony F. Cozzolino ◽  
Philip J.W. Elder ◽  
Lucia Myongwon Lee ◽  
Ignacio Vargas-Baca
Keyword(s):  
Topological Analysis ◽  
Structural Features ◽  
Lewis Acidity ◽  
Electron Localization ◽  
Dispersion Forces ◽  
Acid Base ◽  
Lewis Bases ◽  
The Individual ◽  
Secondary Bonding

The secondary bonding interactions that link the supramolecular structures assembled by 1,2,5-chalcogenadiazoles were analyzed through explicit orthogonalization of molecular orbitals (NBO), topological analysis of the electron density (AIM), and the electron localization function (ELF). The results of these analyses are consistent with a bonding description that attributes important covalent and electrostatic character to these interactions. Application of these analyses to the individual molecules highlighted the structural features from which each of those contributions originates, namely the polarity and modest strength of the E–N bond. Both of these effects increase along the series S, Se, Te. Perturbations to the heterocycle electronic structure that result in a weaker and more polar E–N bond cause an increase in the Lewis acidity at the chalcogen centre, which in turn leads to stronger secondary bonding interactions with Lewis bases. Additionally, the contribution of dispersion forces is not negligible and is most important in the case of sulfur.

Role of Electron Localization in Intense-Field Molecular Ionization

1995 ◽  
Vol 75 (15) ◽  
pp. 2819-2822 ◽  
Author(s):  
Tamar Seideman ◽  
M. Yu. Ivanov ◽  
P. B. Corkum
Keyword(s):  
Electron Localization ◽  
Intense Field ◽  
Molecular Ionization

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

2011 ◽  
Vol 13 (38) ◽  
pp. 17242 ◽  
Author(s):  
Maurício J. Piotrowski ◽  
Paulo Piquini ◽  
Ladir Cândido ◽  
Juarez L. F. Da Silva
Keyword(s):  
Transition Metal ◽  
Atomic Structure ◽  
Electron Localization ◽  
Atom Clusters

Origin of high carrier concentration in amorphous wide-bandgap oxides: Role of disorder in defect formation and electron localization in In2O3−x

2020 ◽  
Vol 127 (17) ◽  
pp. 175701 ◽  
Author(s):  
J. E. Medvedeva ◽  
I. A. Zhuravlev ◽  
C. Burris ◽  
D. B. Buchholz ◽  
M. Grayson ◽  
...  
Keyword(s):  
Carrier Concentration ◽  
Defect Formation ◽  
Wide Bandgap ◽  
Electron Localization ◽  
High Carrier Concentration ◽  
High Carrier

scholarly journals Partial electron localization in a finite-size superlattice placed in an electric field

2018 ◽  
Vol 52 (4) ◽  
pp. 474
Author(s):  
K.R. Vlasov ◽  
M.A. Pyataev ◽  
A.V. Shorokhov
Keyword(s):  
Electric Field ◽  
Probability Density ◽  
Finite Size ◽  
Electron Localization ◽  
Quantitative Criterion

AbstractPartial electron localization in a finite-size superlattice placed in an electric field is considered. The role of electric field in forming of quasilocalized states is investigated. A quantitative criterion for the degree of partial localization is suggested based on analysis of maximal probability density of finding an electron at a given point. It is found that with increase in the electric field the degree of localization does not increase monotonically. Furthermore, the localization is affected stronger by the amplitude of superlattice potential than by the electric field.

scholarly journals The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

2017 ◽  
Vol 15 (37) ◽  
pp. 7860-7868 ◽  
Author(s):  
S. Stepanović ◽  
D. Angelone ◽  
M. Gruden ◽  
M. Swart
Keyword(s):  
Spin State ◽  
Catalytic Mechanism ◽  
Spin States ◽  
Density Functionals

Intradiol vs. extradiol selectivity of Fe(iii)-complexes explained by spin-state consistent density functionals.

scholarly journals Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals

2017 ◽  
Vol 38 (17) ◽  
pp. 1509-1514 ◽  
Author(s):  
Juan Carlos Sancho-García ◽  
Ángel José Pérez-Jiménez ◽  
Marika Savarese ◽  
Éric Brémond ◽  
Carlo Adamo
Keyword(s):  
Density Functionals
Sign in / Sign up

Export Citation Format

Share Document