EDMA: a computer program for topological analysis of discrete electron densities

0384219 - FZÚ 2013 RIV GB eng J - Článek v odborném periodiku
Palatinus, Lukáš - Prathapa, S.J. - van Smaalen, S.
EDMA: a computer program for topological analysis of discrete electron densities.
Journal of Applied Crystallography. Roč. 45, Part 3 (2012), 575-580. ISSN 0021-8898. E-ISSN 1600-5767
Výzkumný záměr: CEZ:AV0Z10100521
Klíčová slova: discrete electron density * maximum entropy method * atoms in molecules
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 3.343, rok: 2012

EDMA is a computer program for topological analysis of discrete electron densities according to Bader´s theory of atoms in molecules. It locates critical points of the electron density and calculates their principal curvatures. Furthermore, it partitions the electron density into atomic basins and integrates the volume and charge of these atomic basins. EDMA can also assign the type of the chemical element to atomic basins based on their integrated charges.
Trvalý link: http://hdl.handle.net/11104/0007245