Matrix method of conformational optimization. Application to cyclic and polyhedral water clusters
β Scribed by M. V. Kirov
- Book ID
- 110563780
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1996
- Tongue
- English
- Weight
- 444 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0022-4766
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## Abstract A new topological method is presented to generate the isomer structures of compound clusters with well defined covalent bonds. This method, combined with density functional theory, has been used to perform global optimization of (TiO~2~)__~n~__ (__n__ = 1β6) clusters. Our comprehensive
A new conformational search method, molecular Ε½ . dynamicsαminimization MDM , is proposed, which combines a molecular dynamics sampling strategy with energy minimizations in the search for lowenergy molecular structures. This new method is applied to the search for low energy configurations of clust