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WW10.01 - Computational Catalyst Search and Validation 
April 25, 2014   1:30pm - 2:00pm

Methods and software infrastructure for computational catalyst screening are presented. A special focus will be to illustrate how one can improve the reliability by including quantitative error estimation. A fitting methodology for empirical exchange-correlation functionals, which reproduces catalysis-relevant benchmark properties reasonably while allowing for quantitative error estimates, is presented. Methods for finding the morphology of the catalytic materials under reaction conditions together with models allowing the inclusion of adsorbate-adsorbate interactions in mean-field microkinetics are discussed.

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