Results 251 to 260 of about 7,750,015 (291)

Hydration-dependent exciton-phonon coupling in a metal-organic framework photocatalyst. [PDF]

Nat Commun
Mouriño B, Alvertis A, Smith A, Domingues NP, Ebrahim FM, Champagne A, Neaton JB, Smit B.   +7 more
europepmc   +1 more source

Aromaticity recovery as a driving force for electron transfer and radical addition in 5-hydroxy-1,4-naphthoquinone derivatives. [PDF]

RSC Adv
My Hao NT, Dieu Ly LT, Thanh PN, Le Huyen T, Vo QV, Ngo ST, Thong NM, Huong DQ, Nam PC.   +8 more
europepmc   +1 more source

Eliminating delocalization error through localized orbital scaling correction with orbital relaxation from linear response. [PDF]

J Chem Phys
Fan Y, Yu J, Du J, Yang W.
europepmc   +1 more source

Electron Localization Function at the Correlated Level [PDF]

Journal of Chemical Physics, 2006
The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal
Eduard Matito, Miquel Solà i Puig, Bernard Silvi   +2 more
exaly   +6 more sources

Electron Localization Function for Transition-Metal Compounds

Theoretical Chemistry Accounts, 2002
The analysis of the electron localization function of molecules and solids needs to involve the atomic core regions as well to reveal a more detailed insight into the bonding situation.
Miroslav Kohout, Frank R. Wagner, Yuri Grin   +2 more
exaly   +4 more sources

Electron Localization Functions and Local Measures of the Covariance

Journal of Chemical Sciences, 2005
The electron localization measure proposed by Becke and Edgecombe is shown to be related to the covariance of the electron pair distribution. Just as with the electron localization function, the local covariance does not seem to be, in and of itself, a useful quantity for elucidating shell structure.
Paul W. Ayers
exaly   +3 more sources

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ELF: The Electron Localization Function

Angewandte Chemie International Edition in English, 1997
Abstract The chemical bond is always considered from different points of view, depending or on the chemical and physical aspects to be examined. In both cases, description of the chemical bond are chosen that are appropriate for the particular research or application.
Andreas Savin, Thomas Fässler, Steffen Wengert   +2 more
exaly   +2 more sources

Comparative Experimental Electron Density and Electron Localization Function Study of Thymidine Based on 20 K X-Ray Diffraction Data [PDF]

Acta Crystallographica Section B: Structural Science, 2008
From a high-resolution X-ray data set (sin theta/lambda = 1.1 A(-1)) measured at 20 K the electron-density distribution of the nucleoside thymidine was derived by a classical multipole refinement and by application of the invariom formalism. Owing to the
Christian B Hübschle, Simon Grabowsky, Birger Dittrich   +2 more
exaly   +2 more sources

Meaning and Functional Form of the Electron Localization Function [PDF]

Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica, 2011
The electron localization function (ELF) is an important tool to study electronic structure. In this article, the concept of electron localization is introduced and the overlap between the physical meaning and functional form of the ELF is discussed in detail from two points of view: electron pair density and kinetic energy density.
Fei-Wu Chen
exaly   +2 more sources