A new set of effective atomic charges of different conformers of alanine dipeptide is presented. These charges are obtained by fitting the electrostatic potential resulting from the ab initio SCF wave function of the system obtained in a 6-31G basis set. A specific fit procedure is used providing ch
β¦ LIBER β¦
Atomic charges in barbiturate crystal structures
β Scribed by John R. Ruble; Albert C. Wang; B.M. Craven
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 558 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0022-2860
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