𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Simple method for reducting time of semiempirical quantum chemical calculations

✍ Scribed by S. A. Shatokhin; I. S. Perelygin

Publisher
SP MAIK Nauka/Interperiodica
Year
1989
Tongue
English
Weight
160 KB
Volume
29
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

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 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

Fragmentation of cyclobutane derivatives
Fragmentation of cyclobutane derivatives upon electron impact: transformation pathways elucidated by mass spectrometric methods and semiempirical quantum chemical calculations
✍ IstvΓ‘n PΓ‘linkΓ³; PΓ‘l TamΓ‘s SzabΓ³; BΓ©la TΓΆrΓΆk; ZoltΓ‘n Kele; IrΓ©n Kapocsi πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 72 KB πŸ‘ 2 views

The fragmentation behaviour of cyclobutane derivatives (carboxylic acids, esters, cyclobutanediols, silyl ethers of the hydroxy compounds) was first studied by the GC/MS method under electron impact (EI) ionization. Then, in order to establish the sequence of transformations, MS/MS, and in situ deut