Mixed Quantum/Classical Molecular Dynamics Simulations of the Hydrated Dielectron: The Role of Exchange in Condensed-Phase Structure, Dynamics, and Spectroscopy
β Scribed by Larsen, Ross E.; Schwartz, Benjamin J.
- Book ID
- 127202169
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 555 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
## Abstract We have explored the impact of a number of basic simulation parameters on the results of a recently developed hybrid molecular dynamicsβquantum mechanics (MDβQM) method (Mercer et al., J Phys Chem B 1999, 103, 7720). The method utilizes MD simulations to explore the groundβstate configu
## Abstract Simulations using __ab initio__ quantum mechanical charge field molecular dynamics (QMCF MD) and classical molecular dynamics using twoβbody and threeβbody potentials were performed to investigate the hydration of the Ca^2+^ ion at different temperatures. Results from the simulations de