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Computing the Acidity of Liquids via Ab Initio Molecular Dynamics

✍ Scribed by Christian Simon; Giovanni Ciccotti; Michael L. Klein

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
113 KB
Volume
8
Category
Article
ISSN
1439-4235

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## Abstract __Ab initio__ computations indicate the existence of several stable and some unstable conformers in isolated Ξ± and Ξ² glucose molecules. All of the lower‐energy conformers exhibit a strikingly regular pattern of internal hydrogen bonding. Five such stable structures have been identified

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## Abstract __We present an integrated computational tool, rooted in density functional theory, the polarizable continuum model, and classical molecular dynamics employing spherical boundary conditions, to study the spectroscopic observables of molecules in solution. As a test case, a modified OPLS