2023 AIChE Annual Meeting

Session: New Developments in Computational Catalysis I: Physics-based Methods

Chair

Alexander V. Mironenko, The University of Chicago

Co-Chairs

Joshua Howe, Texas Tech University
Tibor Szilvasi, University of Alabama

Presentations

08:00 AM

(695a) Beyond Conventional Transition State Theory in Catalysis: Applications of Matrix Completion
Shaama Mallikarjun Sharada, Selin Bac, Jeongmin Chae, Urbashi Mitra

08:30 AM

(695b) CO2 Reduction on Copper: Mechanistic Analysis from Accurate Electronic Structure Methods.
Qing Zhao

08:50 AM

(695c) Multi-Scale Modeling of Electrocatalytic Processes within the Electrochemical Double Layer
Andrew Wong, Bolton Tran, Scott T. Milner, Derek Zhu, Michael Janik

09:10 AM

(695d) Development of Non-Empirical Tight Binding Theory for Efficient Quantum Chemical Calculations
Alanna Leung, Alexander Mironenko

09:50 AM

(695f) Boosting the Accuracy of Formation Enthalpies of Adsorbates from DFT through Error Cancellation
Bjarne Kreitz, C Franklin Goldsmith

10:10 AM

(695g) Fast and Accurate Assessment of Electronic Structure Changes of Nanocatalysts upon Alloying and Adsorption
Filippo Balzaretti