Research group featured on the cover of the CACDS Digest, April 2015

Our group’s research was featured on the cover of the April 2015 issue of the Center for Advanced Computing & Data Systems (CACDS) Digest. The article highlights our work on the role of water for CO oxidation over Au/TiO2 catalysts. Graduate student Hieu Doan developed a comprehensive model of the catalytically active site and reported […]

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Sashank Kasiraju wins Best Poster Award at the 2014 CAMD Summer School on Electronic Structure Theory and Materials Design

The 2014 CAMD Summer School on Electronic Structure Theory and Materials Design is co-sponsored by Psi-k & Danish Agency for Science, Technology and Innovation. It is held every two years at the Technical University of Denmark (DTU) and attracts a large number of high quality speakers and participants. 3rd year graduate student Sashank Kasiraju presented

Sashank Kasiraju wins Best Poster Award at the 2014 CAMD Summer School on Electronic Structure Theory and Materials Design Read More »

Our results on the effect of water during CO oxidation on gold are published in Science!

Graduate student Hieu Doan developed a comprehensive computational model for Au/TiO2 catalysts, which suggest a novel mechanism for CO oxidation in the presence of water. The work is a collaboration with Profs. Bert Chandler and Chris Pursell at Trinity University San Antonio. Gregory Mullen and Buddie Mullins have published a Perspective on the article, and

Our results on the effect of water during CO oxidation on gold are published in Science! Read More »