𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Model for charged cluster stability based on polyhedral arrangement of point charges

✍ Scribed by John F. Mahoney; B.E. Kalensher; Julius Perel; Terry D. Lee


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
858 KB
Volume
83
Category
Article
ISSN
0168-1176

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Madelung fields from optimized point cha
✍ C. Sousa; J. Casanovas; J. Rubio; F. Illas πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 481 KB

A simple procedure devised to obtain optimized point charges to represent the Madelung potential is reported and applied to six different crystal structures occurring in ionic systems. Their use in ab initio cluster model calculations is discussed through some selected examples and results compared

Modeling environmental effects on charge
✍ Kathrin GΓΆtz; Florian Meier; Carlo Gatti; AsbjΓΆrn M. Burow; Marek Sierka; Joachi πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 232 KB

## Abstract The charge density and its Laplacian at the Liο£ΏC and Cο£ΏH bond critical points and other features of the electron density distribution of the methyl lithium crystal have been compared by density functional methods for (i) the isolated (LiCH~3~)~4~ tetramer or larger clusters, (ii) for qu

A point-charge force field for molecular
✍ Yong Duan; Chun Wu; Shibasish Chowdhury; Mathew C. Lee; Guoming Xiong; Wei Zhang πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 505 KB

## Abstract Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third‐generation point‐charge all‐atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtaine