## Abstract An __ab initio__ quantum mechanical charge field (QMCF) molecular dynamics simulation has been performed to study the structural and dynamical properties of a dilute aqueous HCl solution. The solute molecule HCl and its surrounding water molecules were treated at Hartree‐Fock level in c
An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water
✍ Scribed by Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode
- Book ID
- 116380033
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 954 KB
- Volume
- 980
- Category
- Article
- ISSN
- 2210-271X
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