๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Calculating atomic charges in molecules and crystals by a new electronegativity equalization method

โœ Scribed by Stepan S. Batsanov


Book ID
113806117
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
190 KB
Volume
1006
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


A method for calculating atomic charges
โœ John Mullay ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 599 KB

A simple electronegativity method is used to calculate atomic charges for molecules of interest to biochemistry. These include purines, pyrimidines, and amino acids. Results are compared to those obtained from other theoretical methods (ab initio and semiempirical) as well as to nuclear magnetic res

A new model for calculating atomic charg
โœ Johann Gasteiger; Mario Marsili ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ French โš– 218 KB

Although the qualitative concept of partial charges of atoms in molecules is widely accepted and used among chemists, the assignment of quantitative values is met with difficulties. Experimental methods give only indirect access to atomic charges and different interpretations might result in varying