𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A new definition of atomic charges in molecules

✍ Scribed by Karl Jug

Publisher
Springer
Year
1973
Tongue
English
Weight
510 KB
Volume
31
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

A new model for calculating atomic charg
A new model for calculating atomic charges in molecules
✍ Johann Gasteiger; Mario Marsili πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 French βš– 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

Representation of molecules by atomic ch
Representation of molecules by atomic charges: A new population analysis
✍ Gyula Tasi; Imre Kiricsi; Horst FΓΆrster πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 609 KB

For the calculation of atomic charges in molecules, a new fast procedure based on extended Mulliken population analysis is presented. The reliability of the new population analysis is tested within the AM1 approximation and the results are compared in detail with those obtained by different methods

A method for calculating atomic charges
A method for calculating atomic charges in large molecules
✍ John Mullay πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 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