Results 281 to 290 of about 1,054,616 (313)

Photochemically induced 1,3-butadiene ring-closure from the topological analysis of the electron localization function viewpoint.

ChemPhysChem, 2022
Cristian Guerra, Leandro Ayarde, M. Duque, E. Chamorro   +3 more
semanticscholar   +1 more source

Markovian approach of the electron localization functions

International Journal of Quantum Chemistry, 2005
AbstractBy combining the path integral description of Markovian processes in terms of conditional probabilities with the catastrophe topological concepts alternative electron localization classes of functions (ELFs) are formulated, consistent with the Heisenberg and Pauli principles, complementing and augmenting the previous work of Becke and Edgecombe.
openaire   +1 more source

Electron Localization Function in Full-Potential Representation for Crystalline Materials

The Journal of Physical Chemistry A, 2005
The electron localization function (ELF) is implemented in the first-principles, all-electron, full-potential local orbital method. This full-potential implementation increases the accuracy with which the ELF can be computed for crystalline materials.
Ormeci, A., Rosner, H., Wagner, F., Kohout, M., Grin, Y.   +4 more
openaire   +3 more sources

Electronic Transport Calculations Using Maximally-Localized Wannier Functions

Communications in Theoretical Physics, 2011
I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functional theory (DFT). The DFT eigenvectors are then transformed into a set of maximally localized Wannier functions (MLWFs) [N. Marzari and D. Vanderbilt,
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

Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF).

Journal of Physical Chemistry A, 2015
E. Makarewicz, A. Gordon, S. Berski
semanticscholar   +1 more source

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions.

Physical Chemistry, Chemical Physics - PCCP, 2014
Diana Yepes, J. Murray, P. Pérez, L. Domingo, P. Politzer, P. Jaque   +5 more
semanticscholar   +1 more source

A Simple Measure of Electron Localization in Atomic and Molecular-Systems

, 1990
A. Becke, Kenneth Edgecombe
semanticscholar   +1 more source

Electron localization function study on the chemical bonding in a real space for tetrahedrane, cubane, adamantane, and dodecahedrane and their perfluorinated derivatives and radical anions.

Journal of Physical Chemistry A, 2014
S. Berski, A. Gordon, Z. Latajka
semanticscholar   +1 more source

Computational Tools for the Electron Localization Function Topological Analysis

Computers and Chemistry, 1999
S. Noury, X. Krokidis, F. Fuster, B. Silvi   +3 more
semanticscholar   +1 more source