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A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation on Preferential Solvation of Na + in Aqueous Ammonia Solution

✍ Scribed by Tongraar, Anan; Rode, Bernd Michael


Book ID
126288706
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
69 KB
Volume
105
Category
Article
ISSN
1089-5639

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✍ Chinapong Kritayakornupong; Viwat Vchirawongkwin; Bernd M. Rode 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 579 KB

## 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