Calculation of atomic charges by an electronegativity equalization procedure
نویسندگان
چکیده
منابع مشابه
A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.
To further extend the EEM approach to improve its accuracy, a new approach, in which the different connectivities and hybridized states are introduced to represent the different chemical environments, has been developed. The C, O and N atoms are distinguished between different hybridized states. Different states of hydrogen atoms are defined according to their different connectivities. Furtherm...
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ژورنال
عنوان ژورنال: Inorganic Chemistry
سال: 1974
ISSN: 0020-1669,1520-510X
DOI: 10.1021/ic50141a028