๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Molecular mechanics calculations on carboranes and metallocarboranes

โœ Scribed by Tatjana V. Timofeeva; Ulf Mazurek; Norman L. Allinger


Book ID
113258778
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
615 KB
Volume
363
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Molecular mechanics calculations (MM3) o
โœ Norman L. Allinger; Yi Fan ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 966 KB

## Abstract The structures of several sulfones, including dimethyl sulfone, methyl ethyl sulfone, methyl vinyl sulfone, and diphenyl sulfone, have been fit with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra have also

Combined quantum and molecular mechanics
โœ Ulf Ryde ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 281 KB

The combination of quantum mechanics and molecular mechanics (QM/MM) methods is one of the most promising approaches to study the structure, function and properties of proteins. The number of QM/MM applications on metalloproteins is steadily increasing, especially studies with density functional met

Molecular mechanics (MM3) calculations o
โœ Yi Fan; Norman L. Allinger ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 950 KB

## Abstract The MM3 force field has been extended to include azoxy compounds and also the related amine oxides, both aliphatic and aromatic. The structures of nine molecules were all well fit. The heats of formation for the aliphatic compounds were also well fit, and the vibrational spectra of eigh

Molecular mechanics calculations (MM3) o
โœ Elisheva Goldstein; Buyong Ma; Jenn-Huei Lii; Norman L. Allinger ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 839 KB

The MM3 force field has been extended to include the nitriles and alkynes. Structures, heats of formation, dipole moments and conformational equilibria for aliphatic nitriles and alkynes compounds are fitted to within experimental error. The vibrational spectra for aliphatic nitriles and alkynes wer