International Journal of Molecular Sciences | |
Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule | |
Radka Svobodová Vaᖞková1  Zuzana Jiroušková1  Jakub Vaněk1  Šimon Suchomel1  | |
[1] National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic; Tel.: +420 549 494 947, Fax: +420 549 492 556, E-mail: | |
关键词: Charge distribution; Electronegativity Equalization Method; Parameterization; Organohalogenes; Organometals; | |
DOI : 10.3390/i8070572 | |
来源: mdpi | |
【 摘 要 】
The Electronegativity Equalization Method (EEM) is a fast approach for charge calculation. A challenging part of the EEM is the parameterization, which is performed using
【 授权许可】
Unknown
© 2007 by MDPI (
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