Inaugural Workshop of the Initiative for Computational Catalysis
- Organized by
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Angel Rubio, Ph.D.Co-Director, Initiative for Computational Catalysis, Flatiron Institute -
Timothy Berkelbach, Ph.D.Co-Director, Initiative for Computational Catalysis, Flatiron Institute
The workshop is organized by the new Initiative for Computational Catalysis. Our aim is to bring together a select group of theorists and experimentalists working in all areas of catalysis and related fields to assess the current state of the field and define directions for future research in computational catalysis. We aim for an intense workshop atmosphere, with ample time for collaboration and discussion, and ample time for questions during talks.
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Nog Artrith Utrecht University Luigi Bonati Italian Institute of Technology, Genoa Ismaila Dabo Pennsylvania State University Andreas Gruneis Vienna University of Technology Boris Kozinsky Harvard University Fang Liu Emory University Andrew Peterson Brown University Jutta Rogal New York University Andrew Rosen Princeton University Mariana Rossi MPI for Structure and Dynamics of Matter, Hamburg Yang Shao-Horn Massachusetts Institute of Technology Sandeep Sharma University of Colorado Boulder Valerie Welborn Virginia Polytechnic Institute and State University Robert Wexler Washington University in St. Louis -
Monday, Feb. 19
8:00 - 9:00 AM Breakfast 9:00 - 9:15 AM Angel Rubio & Timothy Berkelbach Welcome 9:15 - 10:00 AM (35+10) Andrew Peterson The fundamental drivers of electrochemical barriers 10:00 - 10:45 AM (35+10) Ismaila Dabo Computational modeling of (photo)electrocatalytic materials and interfaces 10:45 - 11:15 AM (30) Break 11:15 - 11:45 AM (35+10) Nong Artrith Machine Learning Prediction and Experimental Verification of Pt-Modified Nitride Catalysts for Ethanol Reforming 11:45 - 12:30 PM (35+10) Boris Kozinsky Molecular dynamics for dynamic molecular processes on catalytic surfaces 12:30 - 2:00 PM (1hr 30m) Lunch and Discussions 2:00 - 2:45 PM (35+10) Andrew Rosen Heterogeneous Catalysts with Unique Electronic Structure Properties Identified from High-Throughput Quantum Chemistry 2:45 - 3:30 PM (35+10) Sandeep Sharma Accurate quantum chemistry using Auxiliary field quantum Monte Carlo 3:30 - 4:15 PM (35+10) Andreas Gruneis Towards chemical accuracy for metals: averting the infrared catastrophe in coupled-cluster theory 4:15 - 4:30 PM Break 4:30 - 5:30 PM Discussion 5:30 - 7:00 PM Reception Tuesday, Feb. 20
8:00 - 9:00 AM Breakfast 9:00 - 9:45 AM (35+10) Mariana Rossi The role of surfaces in the dynamics of weakly-bound systems 9:45 - 10:30 AM (35+10) Luigi Bonati Combining machine learning and enhanced sampling methods to study catalytic processes at operando conditions: ammonia synthesis and decomposition on iron-based surfaces 10:30 - 11:00 AM (30) Break 11:00 - 11:45 AM (35+10) Jutta Rogal Enhanced sampling approaches for crystallisation and polymorphic transitions 11:45 - 12:30 PM (35 +10) Fang Liu Computational Discovery of Photoredox catalysts with high-throughput simulation and explainable machine learning 12:30 - 2:00 PM (1hr 30m) Lunch and Discussions 2:00 - 2:45 PM (35+10) Valerie Welborn Harnessing protein dynamics for enzymatic catalysis enhancement 2:45 - 3:30 PM (35+10) Robert Wexler Predicting the Equilibrium Structure of Catalyst Surfaces With Nested Sampling 3:30 - 4:00 PM (30) Break 4:00 - 4:45 PM (35+10) Yang Shao-Horn Electrochemistry for climate actions 4:45 - 5:45 PM (1hr) Discussions and Closing Remarks -
Victor Batista Yale University Emily Carter Princeton University Cynthia Friend Kavli Foundation & Harvard University Giulia Galli University of Chicago Antoine Georges CCQ Hardy Gross Hebrew University Tony Heinz Stanford University Tom Kalil Schmidt Futures Peter Littlewood University of Chicago Nicola Marzari EPFL Caitlin McCandler UC Berkeley Jeff Miller Kavli Foundation Andrew Millis CCQ Christian Reece Harvard University Karsten Reuter FHI Berlin Benjamin Shi University of Cambridge David Spergel Simons Foundation Nicola Lanatà Rochester Institute of Technology