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Cover Image, Volume 35, Issue 9
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23571
Subject(s) - cover (algebra) , solvation , citation , tetrahydrofuran , computer science , catalysis , ab initio , chemistry , combinatorics , information retrieval , computational chemistry , molecule , solvent , mathematics , world wide web , organic chemistry , engineering , mechanical engineering
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 .