EDMA: a computer program for topological analysis of discrete electron densities. Journal of Applied Crystallography. Roč. 45, Part 3 (2012), 575-580

0427052 - FZÚ 2014 RIV US eng O - Ostatní výsledky
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.
2012
Institucionální podpora: RVO:68378271
Klíčová slova: discrete electron density * maximum entropy method * atoms in molecules
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
http://dx.doi.org/10.1107/S0021889812016068

Článek v Journal of Applied Crystallography. Roč. 45, Part 3 (2012), 575-580. UT WOS:000304402500027. Anotace: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/11104/0232664