## Abstract To investigate the solvation structure of the Cu^ii^ ion in liquid ammonia, ab initio quantum‐mechanical/molecular‐mechanical (QM/MM) molecular dynamics (MD) simulations were carried out at Hartree Fock (HF) and hybrid density functional theory (B3 LYP) levels. A sixfold‐coordinated spe
✦ LIBER ✦
“Learn on the Fly”: A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation
✍ Scribed by Csányi, Gabor; Albaret, T.; Payne, M. C.; De Vita, A.
- Book ID
- 120206616
- Publisher
- The American Physical Society
- Year
- 2004
- Tongue
- English
- Weight
- 612 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0031-9007
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