Results 121 to 130 of about 223,340 (161)

PITX2C deficiency promotes arrhythmogenic remodelling via oxidative stress in atrial myocytes. [PDF]

J Mol Cell Cardiol Plus
Kim A, Gauvrit S, Vizeacoumar FS, Collins MM.   +3 more
europepmc   +1 more source

1,8-Naphthalimide: A Versatile Platform for the Design of Fluorescent Probes Targeting Hydrogen Sulfide in Biological Systems. [PDF]

Molecules
Grieser R, Fox-Belmonte S, Palencia H, Cao H.   +3 more
europepmc   +1 more source

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ELF: The Electron Localization Function

Angewandte Chemie International Edition in English, 1997
AbstractThe 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
exaly   +2 more sources

Computational tools for the electron localization function topological analysis

Computers & Chemistry, 1999
Summary: The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electron density and of the pair functions over the basins are described. These algorithms take advantage of the factorization of the Cartesian Gaussian functions which
Bernard Silvi, Franck Fuster, Xenophon Krokidis   +2 more
exaly   +4 more sources

Influence of core-valence separation of electron localization function

Journal of Computational Chemistry, 1997
The electron localization function (ELF) shows too-high values when computed from valence densities only (instead of using the total density). This effect is mainly found when d electrons are present in the outermost shell of the core. Although no pronounced qualitative differences could be noticed in the examples studied up to now, it is found that ...
Andreas Savin, Miroslav Kohout
exaly   +3 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 Richard Wagner, Yuri Grin   +2 more
exaly   +3 more sources

Electronic Loge Localized Functions for Be

The Journal of Chemical Physics, 1970
A model of complete loge localization is employed in the description of the electronic ground state wavefunction of the beryllium atom. The formal construction of loge localized functions by means of projection operators is discussed. The integrals over loge localized orbitals are approximated by integrals over Hartree–Fock (SCF) and Edmiston ...
Eduardo V. Ludeña, Viviana Amzel
openaire   +1 more source

Localization of electron group functions

International Journal of Quantum Chemistry, 1992
AbstractThe requirements of variational freedom of electron group functions and their spatial separation are basic statements of the group functions method as they are necessary for taking into account the intragroup electron correlation while neglecting the intergroup one. But these requirements seem to be inconsistent with one another.
Boris P. Zapol, Vladimir E. Puchin
openaire   +1 more source

Local electron–electron energy density functionals

The Journal of Chemical Physics, 1981
The total electron–electron interaction energy is derived using an electron gas model for inhomogeneous systems with a finite number of electrons. (AIP)
José L. Gázquez, Juvencio Robles
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Electron Localization Function

2020
Electron localization function (ELF) is a term used to measure the Pauli repulsion, i.e., which is the probability for an electron to be in the neighborhood of another electron which has the same spin. The concept of spatial localized electrons has been in the center of attention for scientists.
openaire   +1 more source