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Application of the electron localization function of radical systems
(2003)
An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its α-spin and β-spin contributions has been performed. Methyl and ...
Electron localization function as a measure of electron delocalization and aromaticity
(2011)
The Electron Localization Function (ELF) has played in the last time an important role in understanding the special characteristics of the chemical bond. The chemical interpretation of the ELF as an indicator of the regions ...
Disorder-free weak dynamic localization in deformable lattices
(Institute of Physics Publishing, 2018)
© 2018 IOP Publishing Ltd.We study the electron transport in a deformable lattice modeled in the semiclassical approximation as a discrete nonlinear elastic chain where acoustic phonons are in thermal equilibrium at ...
On the location of the electron lone pair of XeF6 and related molecules
(Elsevier, 2003)
Theoretical results based on the use of the electron localization function confirmed, for the first time, the predictions of the valence shell electron pair repulsion model about the electron lone pair on the XeF6 and ...
Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
(American Chemical Society, 2011-07)
This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the ...
On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector
(2017)
The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such ...
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
(John Wiley & Sons Inc, 2018-07)
This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of ...
Electronic localization in organic conjugated polymers.
(Sociedade Brasileira de Pesquisas em Materiais.Campos do Jordão, 2013-09-29)
Conjugated polymers are promising organic materials for the development of
photovoltaic devices, and the main opto-electronic features are currently under intense
study. Concerning the effects induced by disorder effects, ...
Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules
(2017)
The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in ...