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Structure and Dynamics of Hydrated Ag (I): Ab Initio Quantum Mechanical-Molecular Mechanical Molecular Dynamics Simulation

โœ Scribed by Armunanto, Ria; Schwenk, Christian F.; Rode, Bernd M.


Book ID
127273239
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
131 KB
Volume
107
Category
Article
ISSN
1089-5639

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Structure and dynamics of hydrated NH: A
โœ Pathumwadee Intharathep; Anan Tongraar; Kritsana Sagarik ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 367 KB ๐Ÿ‘ 2 views

## Abstract A combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to investigate solvation structure and dynamics of NH in water. The most interesting region, the sphere includes an ammonium ion and its first hydration shell, was t