One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation
β 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
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π SIMILAR VOLUMES
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
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
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