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A potential for molecular dynamics simulations of structural and dynamic properties of hydrate aluminosilicates

โœ Scribed by P. Demontis; G.B. Suffritti; E.S. Fois; A. Gamba; G. Morosi

Book ID
113299934
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
682 KB
Volume
29
Category
Article
ISSN
0254-0584

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Structure and dynamics of hydrated NH: A
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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