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@proceedings{857707,
author = {Novotná Jiroušková, Zuzana and Svobodová Vařeková, Radka and Vaněk, Jakub and Koča, Jaroslav},
booktitle = {Materials Structure, vol. 16, no. 1 (2009)},
keywords = {electronegativity equalizatiom method charge calculation},
language = {eng},
title = {Electronegativity Equalization Method - Fast Method For Charge Calculation},
year = {2009}
}
TY - CONF
ID - 857707
AU - Novotná Jiroušková, Zuzana - Svobodová Vařeková, Radka - Vaněk, Jakub - Koča, Jaroslav
PY - 2009
TI - Electronegativity Equalization Method - Fast Method For Charge Calculation
KW - electronegativity equalizatiom method charge calculation
N2 - We have already parameterized the Electronegativity Equalization Method on very large sets of organic, organohalogen and organometal molecules from the Cambridge database of crystallographic structures (CSD) and the National Cancer Institute 3D structure database (NCI DIS). Based on these training sets, very robust parameterization was performed and the number of so far parameterized elements was increased. The obtained parameters were carefully validated and resulting partial atomic charges were in a very good agreement with quantum mechanically calculated partial atomic charges.
ER -
NOVOTNÁ JIROUŠKOVÁ, Zuzana, Radka SVOBODOVÁ VAŘEKOVÁ, Jakub VANĚK a Jaroslav KOČA. Electronegativity Equalization Method - Fast Method For Charge Calculation. In \textit{Materials Structure, vol. 16, no. 1 (2009)}. 2009. ISSN~1211-5894.
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