Article ID Journal Published Year Pages File Type
5411756 Journal of Molecular Liquids 2013 7 Pages PDF
Abstract
Time dependences of a) O⋯Ow distance and b) number of first-shell waters, as obtained from first 10 ps of the HF/MM MD simulation.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Characteristics of the “Hypercoordination” of hydroxide (OH−) in water: A comparative study of HF/MM and B3LYP/MM MD simulations
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