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Center for Atomic-Level Catalyst Design Theory Day 2011 February 18, 2011 Hosted by: David Sholl

Center for Atomic-Level Catalyst Design Theory Day 2011 February 18, 2011 Hosted by: David Sholl School of Chemical & Biomolecular Engineering Georgia Institute of Technology. Participants: University of Florida, Ohio State University,

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Center for Atomic-Level Catalyst Design Theory Day 2011 February 18, 2011 Hosted by: David Sholl

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  1. Center for Atomic-Level Catalyst Design Theory Day 2011 February 18, 2011 Hosted by: David Sholl School of Chemical & Biomolecular Engineering Georgia Institute of Technology Participants: University of Florida, Ohio State University, Oak Ridge National Lab, Pennsylvania State University, Clemson University, Georgia Institute of Technology 6 PIs, 5 PhD students, 3 postdocs

  2. Objectives Enhance communication and interaction between theory groups in the center Create forum for detailed technical discussions Provide introduction to new methods & approaches

  3. Agenda (8:30-2:00 Friday February 18) Research presentations (reports from specific EFRC projects) Lymarie Semidey-Flecha (ORNL), Aravind Asthagiri (Ohio State) David Bruce (Clemson), Yu-ting Cheng (University of Florida) Tom Manz (Georgia Tech), Mike Janik (Penn State) Methods talks (concise introduction to new methods) Mike Janik (Penn State) – electrode potential calculations Susan Sinnott (University of Florida) – COMB potentials Tom Manz (Georgia Tech) – DDEC charge assignment

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