𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Study of reaction mechanisms by semiempirical methods I

✍ Scribed by J. PancíŘ

Publisher
Springer
Year
1973
Tongue
English
Weight
380 KB
Volume
29
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Comparison of linear-scaling semiempiric
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis
✍ Stephen J. Titmuss; Peter L. Cummins; Alistair P. Rendell; Andrey A. Bliznyuk; J 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 182 KB

## Abstract QM/MM methods have been developed as a computationally feasible solution to QM simulation of chemical processes, such as enzyme‐catalyzed reactions, within a more approximate MM representation of the condensed‐phase environment. However, there has been no independent method for checking

Reconsideration of solvent effects calcu
Reconsideration of solvent effects calculated by semiempirical quantum chemical methods
✍ Miroslaw Szafran; Mati M. Karelson; Alan R. Katritzky; Jacek Koput; Michael C. Z 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 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