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Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

✍ Scribed by Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M.


Book ID
120023350
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
285 KB
Volume
103
Category
Article
ISSN
0021-9606

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## Abstract Based on a systematic investigation of trajectories of __ab initio__ quantum mechanical/molecular mechanical simulations of numerous cations in water a standardized procedure for the evaluation of mean ligand residence times is proposed. For the characterization of reactivity and struct