Inaugural Workshop of the Initiative for Computational Catalysis

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.

Speakers

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

Agenda

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

Participants

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

February 19, 2024

February 19, 2024

February 19, 2024

February 20, 2024

February 20, 2024