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Electronegativity-equalization method for the calculation of atomic charges in molecules

✍ Scribed by Mortier, Wilfried J.; Ghosh, Swapan K.; Shankar, S.

Book ID
118147651
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
713 KB
Volume
108
Category
Article
ISSN
0002-7863

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## Abstract We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not