Title : Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions.

Pub. Date : 2002 Mar 6

PMID : 11866610






1 Functional Relationships(s)
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1 This procedure has been successfully applied to the Co2+-H2O open-shell system and, for the first time, Co-oxygen and Co-hydrogen pair potential functions have been determined and employed in MD simulations. Water complement C2 Homo sapiens