𝔖 Bobbio Scriptorium
✦   LIBER   ✦

One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation

✍ Scribed by Dixon, Steven L.; Merz, Kenneth M.


Book ID
120024071
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
272 KB
Volume
44
Category
Article
ISSN
0022-2623

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


One-Dimensional Intercalation Compound 2
✍ Eliseo Ruiz; Michael C. Payne πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 272 KB πŸ‘ 3 views

The bonding and dynamic behavior of the one-dimensional intercalation compound 2 HgS Β΄SnBr 2 and its solid-state precursors HgS and SnBr 2 have been analyzed by means of pseudopotential plane wave calculations. Molecular dynamics simulations for the cinnabar HgS structure show large fluctuations of

On the validity of polarization and corr
✍ Michael J. S. Dewar; Andrew J. Holder πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 301 KB

A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini

Molecular dynamics and Enskog theory cal
✍ A. Frezzotti πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 433 KB

The Enskog equation is solved by a numerical method which combines finite difference discretization with Monte Carlo quadrature techniques for the evaluation of the collision integral. The method is applied to the study of two one-dimensional problems in the kinetic theory of a dense hard sphere gas