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ChemInform Abstract: ELF: The Electron Localization Function

ChemInform, 1997
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
A. SAVIN, R. NESPER, S. WENGERT, T. F. FAESSLER   +3 more
openaire   +1 more source

A modified version of the electron localization function (ELF)

International Journal of Quantum Chemistry, 1998
Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization function (ELF). Its principal differences with the original ELF are that it does not depend on the orbitals and it reduces to zero ...
openaire   +1 more source

Localization of electron wave functions in disordered systems

Journal of Non-Crystalline Solids, 1972
Abstract A numerical study of the localization of electron wave functions in the tight-binding model in two dimensions is presented. Both positionally and site-energy (binary as well as continuous) disordered arrays are used. Some of the results are that for continuous site-energy disorder nearly all wave functions become localized as the range of ...
openaire   +1 more source

An Electron Localization Function Study of the Lone Pair

The Journal of Physical Chemistry A, 2000
Electron localization function (ELF) theory is used to characterize lone pairs in a variety of situations. Using the lone pair basin attractor locations, lone pair distances from their parent nucleus may be defined as well as the angular disposition of the lone pair with regard to its neighboring atoms and bond basin centers.
openaire   +1 more source

An Introduction to the Electron Localization Function

2009
P Fuentealba, D Guerra, A Savin
openaire   +2 more sources

Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data

Acta Crystallographica Section B: Structural Science, 2008
Christian Hübschle, Simon Grabowsky, Birger Dittrich   +2 more
exaly  

Sigma–pi separation of the electron localization function and aromaticity

Journal of Chemical Physics, 2004
Renato Contreras, William Tiznado
exaly  

The electron localization function (ELF) and its relatives: interpretations and difficulties

Computational and Theoretical Chemistry, 2005
Andreas Savin
exaly  

On the Importance of Clar Structures of Polybenzenoid Hydrocarbons as Revealed by the π-Contribution to the Electron Localization Function

Symmetry, 2010
Henrik Ottosson, Sébastien Villaume
exaly  

Charge-Shift Bonding—A Class of Electron-Pair Bonds That Emerges from Valence Bond Theory and Is Supported by the Electron Localization Function Approach

Chemistry - A European Journal, 2005
Sason Shaik, Bernard Silvi, Philippe Hiberty   +2 more
exaly