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Classical and ab initio molecular dynamics in the presence and absence of the explicit tetrahydrofuran (THF) solvent, and associated continuum methods, have shown the importance of explicit solvation in accurately modeling the structural, energetic, and dynamical properties of a chemical-hydrogen storage catalyst. The cover shows the bi-functional Ru catalyst surrounded by THF molecules from classical MD, as presented by Sateesh Bandaru, Niall J. English, and J. M. D. MacElroy on page 683.