𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A CNDO study of molecular interactions: Correction for short-range repulsive forces

✍ Scribed by O. V. Sizova; V. I. Baranovskii; N. V. Ivanova


Book ID
104924615
Publisher
SP MAIK Nauka/Interperiodica
Year
1987
Tongue
English
Weight
381 KB
Volume
27
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A force-field description of short-range
✍ Joseph M. Hayes; James C. Greer; David A. Morton–Blake πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 208 KB

## Abstract The use of Buckingham (exp‐6) van der Waals potentials in molecular dynamics (MD) simulations can quite successfully reproduce experimental thermodynamic data at low densities. However, they are less successful in producing a description of the repulsive regions of the potential energy

Optimization of a molecular mechanics fo
✍ Blandine Courcot; Adam J. Bridgeman πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 120 KB

## Abstract In this study, we have focussed on type‐II polyanions such as [M~7~O~24~]^6βˆ’^, and we have developed and validated optimized force fields that include electrostatic and van der Waals interactions. These contributions to the total steric energy are described by the nonbonded term, which