Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study
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|Title:||Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study||Authors:||Bandaru, Sateesh
English, Niall J.
MacElroy, J. M. Don
|Permanent link:||http://hdl.handle.net/10197/5214||Date:||Apr-2014||Online since:||2015-04-05T03:00:12Z||Abstract:||Classical 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.||Funding Details:||Science Foundation Ireland||Type of material:||Journal Article||Publisher:||Wiley||Journal:||Journal of Computational Chemistry||Volume:||35||Issue:||9||Start page:||683||End page:||691||Copyright (published version):||2014 Wiley||Keywords:||Molecular dynamics; Explicit solvation; Implicit solvation; Hydrogen-storage catalyst; RMSD||DOI:||10.1002/jcc.23514||Language:||en||Status of Item:||Peer reviewed|
|Appears in Collections:||Chemical and Bioprocess Engineering Research Collection|
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