Structure and dynamics of OH-(aq)
Article Abstract:
Three popular density functionals have been used to perform a virtual experiment on how different proposed solvation patterns for OH-(aq) influence the microscopic transport mechanism. It suggests that the solvation pattern of OH (super -) (aq) is not analogues to that of H+ (aq), implying that its structural diffusion mechanism cannot be a simple mirror image picture of the later.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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Computer simulation of proton solvating and transport in aqueous and biomolecular systems
Article Abstract:
Excess proton solvation and transport (PS and T) through computer modeling and simulation is described. There is a growing set of applications of the multistate empirical valence bond (MS-EVB) simulation methodology to study PS and T in a variety of contexts as well as the continued improvement and extensions of the model itself.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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Slow solvation dynamics of a water-nitrobenzene system
Article Abstract:
The results of the study related to the state of water in water-saturated nitrobenzene are outlined using various spectroscopic techniques. These changes are most likely caused by the rearrangement of the hydrogen-bonded water network.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2007
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