Inside Cover, Volume 34, Issue 1
Article first published online: 23 NOV 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 1, pages iii–iv, 5 January 2013
How to Cite
(2013), Inside Cover, Volume 34, Issue 1. J. Comput. Chem., 34: iii–iv. doi: 10.1002/jcc.23196
- Issue published online: 23 NOV 2012
- Article first published online: 23 NOV 2012
- Cited By
Conversion of biomass into useful aromatic chemicals in the aqueous phase requires an understanding of the fundamental catalytic chemistry of intermediate aromatic oxygenates on catalyst surfaces. As presented on page 60 by Jin Yang, Paul J. Dauenhauer, and Ashwin Ramasubramaniam, density functional theory calculations are used to elucidate the interaction between phloroglucinol and common hydrogenation catalysts, Pt and Pd. The importance of aqueous solvent effects on adsorption energies is quantified and shown to lead to an appreciable decrease in the binding between the molecule and the catalyst.