Novel analysis of cation solvation using a graph theoretic approach.

Abstract

A new method for analyzing molecular dynamics simulation data is employed to study the solvent shell structure and exchange processes of mono-, di-, and trivalent metal cations in water. The instantaneous coordination environment is characterized in terms of the coordinating waters' H-bonding network, orientations, mean residence times, and the polyhedral… (More)
DOI: 10.1021/jp300193j

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Cite this paper

@article{Mooney2012NovelAO, title={Novel analysis of cation solvation using a graph theoretic approach.}, author={Barbara Logan Mooney and L. Ren{\'e} Corrales and Aurora E. Clark}, journal={The journal of physical chemistry. B}, year={2012}, volume={116 14}, pages={4263-75} }