Inaugural Workshop of the Initiative for Computational Catalysis
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Organized by
Angel Rubio, Ph.D.Distinguished Research Scientist, CCQ, Flatiron Institute Co-Director, Initiative for Computational Catalysis, Flatiron Institute
Timothy Berkelbach, Ph.D.Co-Director, Initiative for Computational Catalysis, 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.
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
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