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Yang Publishes Cover Article in Journal of Computational Chemistry

Chemical engineering graduate student Jin Yang will have research featured in the cover article of the January 5, 2013, issue of the Journal of Computational Chemistry. The title of the article, which will start on page 60 of the issue, is “Adsorption of Oxygenated Aromatics.” Yang is being co-advised by Paul Dauenhauer from the Chemical Engineering Department and Ashwin Ramasubramaniam from the Mechanical and Industrial Engineering Department. As the journal describes Yang’s research, “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."

The citation continues: “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.”

The Journal of Computational Chemistry is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.

According to the Journal Citation Reports, the journal has an impact factor of 4.583, ranking it 26th out of 154 journals in the category "Chemistry, Multidisciplinary." (November 2012)