Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water

Doctoral thesis English OPEN
Amira, Sami;
  • Publisher: Uppsala : Acta Universitatis Upsaliensis
  • Subject: Inorganic chemistry | Car-Parrinello molecular dynamics simulations | ab initio calculations | ion | copper | aluminium | metal ion | water | aqueous solution | solvation | Oorganisk kemi

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... View more
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