A theoretical model to investigate chemical processes in solution is described. It is based on the use of a coupled density functional/molecular mechanics Hamiltonian. The most interesting feature of the method is that it allows a detailed study of the solute's electronic distribution and of its flu
✦ LIBER ✦
A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water
✍ Scribed by Iñaki Tuñón; Marilia Teresa C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López
- Book ID
- 106240714
- Publisher
- Springer-Verlag
- Year
- 1995
- Tongue
- English
- Weight
- 166 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1610-2940
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