Computational tools for the electron localization function topological analysis

DOI10.1016/S0097-8485(99)00039-XzbMATH Open0937.92034MaRDI QIDQ4933872

Bernard Silvi, X. Krokidis, Franck Fuster, Stéphane Noury

Publication date: 13 June 2000

Published in: Computers & Chemistry (Search for Journal in Brave)

zbMATH Keywords

chemical bondpopulationstopological analysiselectron localizationchemical structure of molecules

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Computational methods for problems pertaining to biology (92-08) Software, source code, etc. for problems pertaining to biology (92-04)

Related Items (3)

CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density. ⋮ Topological population analysis from higher order densities. I: Hartree-Fock level ⋮ Computation of vertex-based topological descriptors of organometallic monolayers of \(\mathrm{TM_3C_{12}S}_{12}\)

Uses Software

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