EDMA: a computer program for topological analysis of discrete electron densities. Journal of Applied Crystallography. Roč. 45, Part 3 (2012), 575-580
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F12%3A00427052" target="_blank" >RIV/68378271:_____/12:00427052 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
EDMA: a computer program for topological analysis of discrete electron densities. Journal of Applied Crystallography. Roč. 45, Part 3 (2012), 575-580
Original language description
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 locatescritical 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.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů