Advanced implementation of atomic charge calculation with electronegativity equalization

RAČEK, Tomáš, Radka SVOBODOVÁ VAŘEKOVÁ and Aleš KŘENEK. Advanced implementation of atomic charge calculation with electronegativity equalization. In SVOČ 2013 v Opavě. 2013.

Basic information

Original name

Advanced implementation of atomic charge calculation with electronegativity equalization

Authors

RAČEK, Tomáš, Radka SVOBODOVÁ VAŘEKOVÁ and Aleš KŘENEK

Edition

SVOČ 2013 v Opavě, 2013

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Other information

Language

English

Type of outcome

Konferenční abstrakt

Field of Study

10201 Computer sciences, information science, bioinformatics

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

Organization unit

Faculty of Informatics

Keywords in English

Electronegativity equalization method; EEM; empirical charges; QM charges; parameterization; parallelization; optimization