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Hydration of Li[sup +] ion. An ab initio molecular dynamics simulation

โœ Scribed by Lyubartsev, A. P.; Laasonen, K.; Laaksonen, A.


Book ID
120375909
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
477 KB
Volume
114
Category
Article
ISSN
0021-9606

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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