𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Semiempirical quantum chemical methods: testing of physicochemical properties of acyclic and aromatic compounds

✍ Scribed by Alexei N. Pankratov; Andrew E. Shchavlev


Book ID
114142926
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
292 KB
Volume
392
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


On some ways of modifying semiempirical
✍ G. M. Zhidomirov; N. U. Zhanpeisov; I. L. Zilberberg; I. V. Yudanov πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 695 KB

The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are pre

Reconsideration of solvent effects calcu
✍ Miroslaw Szafran; Mati M. Karelson; Alan R. Katritzky; Jacek Koput; Michael C. Z πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 621 KB

AM1 and PM3 semiempirical calculations are reported for the solvent effects on the tautomeric equilibria of 2-pyridonel2-hydroxypyridine and 4-pyridone/4-hydroxypyridine in the gas phase and solution. The solvent effects on the tautomeric equilibria were investigated by self-consistent reaction fiel