Bandaru, SateeshSateeshBandaruEnglish, Niall J.Niall J.EnglishMacElroy, J. M. DonJ. M. DonMacElroy2014-01-092015-04-052014 Wiley2014-04Journal of Computational Chemistryhttp://hdl.handle.net/10197/5214Classical and ab initio, density functional theory- and semiempirical-based molecular simulation, including molecular dynamics, have been carried out to compare and contrast the effect of explicit and implicit solvation representation of tetrahydrofuran (THF) solvent on the structural, energetic, and dynamical properties of a novel bifunctional arene ruthenium catalyst embedded therein. Particular scrutiny was afforded to hydrogen-bonding and energetic interactions with the THF liquid. It was found that the presence of explicit THF solvent molecules is required to capture an accurate picture of the catalyst's structural properties, particularly in view of the importance of hydrogen bonding with the surrounding THF molecules. This has implications for accurate modeling of the reactivity of the catalyst.enThis is the author's version of the following article:S. Bandaru, N.J. English and J.M.D. MacElroy (2014) "Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study" Journal of Computational Chemistry, 35(9): 683-691 which has been published in final form at http://dx.doi.org/10.1002/jcc.23514Molecular dynamicsExplicit solvationImplicit solvationHydrogen-storage catalystRMSDJournal Article35968369110.1002/jcc.235142013-12-18https://creativecommons.org/licenses/by-nc-nd/3.0/ie/