Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water
The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium. This thesis describes computer simulations of Al3+(aq), Fe2+...
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| Format: | Doctoral Thesis |
| Language: | English |
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Uppsala universitet, Institutionen för materialkemi
2005
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-5742 http://nbn-resolving.de/urn:isbn:91-554-6211-1 |