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Initiative for Computational Catalysis

Inaugural Workshop of the Initiative for Computational Catalysis

  • Organized by
  • Angel Rubio, Ph.D.Distinguished Research Scientist, CCQ, Flatiron Institute
  • Timothy Berkelbach, Ph.D.Visiting Scholar, CCQ, Flatiron Institute
Date & Time


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.

  • Speakersplus--large
    Nog ArtrithUtrecht University
    Luigi BonatiItalian Institute of Technology, Genoa
    Ismaila DaboPennsylvania State University
    Andreas GruneisVienna University of Technology
    Boris KozinskyHarvard University
    Fang LiuEmory University
    Andrew PetersonBrown University
    Jutta RogalNew York University
    Andrew RosenPrinceton University
    Mariana RossiMPI for Structure and Dynamics of Matter, Hamburg
    Yang Shao-HornMassachusetts Institute of Technology
    Sandeep SharmaUniversity of Colorado Boulder
    Valerie WelbornVirginia Polytechnic Institute and State University
    Robert WexlerWashington University in St. Louis
  • Agendaplus--large

    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 PetersonThe fundamental drivers of electrochemical barriers
    10:00 - 10:45 AM (35+10) Ismaila DaboComputational 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 KozinskyMolecular 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 RosenHeterogeneous Catalysts with Unique Electronic Structure Properties Identified from High-Throughput Quantum Chemistry
    2:45 - 3:30 PM (35+10) Sandeep SharmaAccurate 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 PMBreak
    4:30 - 5:30 PMDiscussion
    5:30 - 7:00 PM Reception

    Tuesday, Feb. 20

    8:00 - 9:00 AM Breakfast
    9:00 - 9:45 AM (35+10) Mariana RossiThe 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 LiuComputational 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 WexlerPredicting 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-HornElectrochemistry for climate actions
    4:45 - 5:45 PM (1hr)Discussions and Closing Remarks
  • Participantsplus--large
    Victor BatistaYale University
    Emily CarterPrinceton University
    Cynthia FriendKavli Foundation & Harvard University
    Giulia GalliUniversity of Chicago
    Antoine GeorgesCCQ
    Hardy GrossHebrew University
    Tony HeinzStanford University
    Tom KalilSchmidt Futures
    Peter LittlewoodUniversity of Chicago
    Nicola MarzariEPFL
    Caitlin McCandlerUC Berkeley
    Jeff MillerKavli Foundation
    Andrew MillisCCQ
    Christian ReeceHarvard University
    Karsten ReuterFHI Berlin
    Benjamin ShiUniversity of Cambridge
    David SpergelSimons Foundation
    Nicola LanatàRochester Institute of Technology

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