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An examination of structural characteristics of phenylacetylene by vibronic and rovibronic simulations of ab initio data

✍ Scribed by Pugliesi, Igor; Tonge, Nicola M.; Hornsby, Karen E.; Cockett, Martin C. R.; Watkins, Mark J.


Book ID
120388233
Publisher
Royal Society of Chemistry
Year
2007
Tongue
English
Weight
860 KB
Volume
9
Category
Article
ISSN
1463-9076

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Structure and dynamics of hydrated NH: A
✍ Pathumwadee Intharathep; Anan Tongraar; Kritsana Sagarik πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 367 KB πŸ‘ 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