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We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters (n=4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in...
We present a theoretical study of the structure and dynamics of protonated water clusters by means of quantum chemical calculations and ab initio molecular dynamics simulations. We have considered the clusters H + (H 2 O) n for four different sizes corresponding to n=5, 9, 17 and 21. We have first looked at the solvation states of the excess proton in several lower energy structures...
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