Results 21 to 30 of about 7,750,015 (291)
, 2023 The chapter presents an overview of selected topological analysis of electron localization function (ELF) published worldwide, either important to the development of methodology or illustrating its applications to a variety of chemical problems such as ...
Gordon, A. J., Berski, S.
core +1 more source
Localization and Delocalization in Solids from Electron Distribution Functions
Journal of Chemical Theory and Computation, 2022 The extent of electron localization and delocalization in molecular and condensed phases has been the subject of intense scrutiny over the years. In Chemistry, where real, instead of momentum space viewpoints are many times closer to intuition, a plethora of localization descriptors exist, including a family of indices invariant under orbital ...
A. Gallo-Bueno +3 more
openaire +4 more sources
Electron Localization Function as Information Measure
The Journal of Physical Chemistry A, 2005 The conditional two-electron probability function, which defines the electron localization function (ELF) of Becke and Edgecombe in the Kohn-Sham theory, is interpreted as the nonadditive (interorbital) Fisher information contained in the electron distribution.
Nalewajski, Roman +2 more
openaire +3 more sources
Localizing electron density errors in density functional theory [PDF]
Physical Chemistry Chemical Physics, 2019 The accuracy of different density functional approximations is assessed through the use of quantum chemical topology on molecular electron densities.
Rubén Laplaza +2 more
openaire +3 more sources
One-dimensional electron localization in semiconductors coupled to electromagnetic cavities [PDF]
, 2023 Electrical conductivity of one-dimensional (1d) disordered solids decays exponentially with their length, which is a celebrated manifestation of the localization phenomenon.
Alymov, Georgy +3 more
core +1 more source
Journal of Materials Research and Technology, 2022 In this study, optical response, lithiation and charge transfer in existing M2SnC MAX phases with electron localization function (ELF) were investigated for the first time using the density functional theory (DFT).
M.A. Hadi +6 more
doaj +1 more source
Time-dependent electron localization function [PDF]
Physical Review A, 2005 In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and the breaking of chemical bonds, and can thus provide a visual understanding of complex reactions involving the ...
Burnus, Tobias +2 more
openaire +2 more sources
Nanomaterials, 2021 This paper focuses on modeling a disordered system of quantum dots (QDs) by using complex networks with spatial and physical-based constraints. The first constraint is that, although QDs (=nodes) are randomly distributed in a metric space, they have to ...
Lucas Cuadra, José Carlos Nieto-Borge
doaj +1 more source
Improved calculations of mean ionization states with an average-atom model
Physical Review Research, 2023 The mean ionization state (MIS) is a critical property in dense plasma and warm dense matter research, for example, as an input to hydrodynamics simulations and Monte Carlo simulations.
Timothy J. Callow +2 more
doaj +1 more source
Computational Analysis of Electrochemical Behavior and Fullerene-Based Adsorbents for Extraction of Acetamiprid [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2023 Using density functional methods, the results of the analysis of traditional adsorbents and adsorbents based on nanosized particles capable of trapping acetamiprid molecules in fruits and plants are presented.
Moslem Basij, Razieh Razavi
doaj +1 more source