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Molecular hydrodynamic approach to dynamical correlations in quantum liquids

โœ Scribed by Rabani, Eran; Reichman, David R.


Book ID
121396530
Publisher
The American Physical Society
Year
2002
Tongue
English
Weight
63 KB
Volume
65
Category
Article
ISSN
1063-651X

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## Abstract To investigate the solvation structure of the Cu^ii^ ion in liquid ammonia, ab initio quantumโ€mechanical/molecularโ€mechanical (QM/MM) molecular dynamics (MD) simulations were carried out at Hartree Fock (HF) and hybrid density functional theory (B3โ€‰LYP) levels. A sixfoldโ€coordinated spe