2023 AIChE Annual Meeting

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

Chair

Mironenko, A. V., The University of Chicago

Co-Chairs

Howe, J., Texas Tech University
Szilvasi, T., University of Alabama

Presentations

08:00 AM

(695a) Beyond Conventional Transition State Theory in Catalysis: Applications of Matrix Completion
Mallikarjun Sharada, S., Bac, S., Chae, J., Mitra, U.

08:30 AM

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

08:50 AM

(695c) Multi-Scale Modeling of Electrocatalytic Processes within the Electrochemical Double Layer
Wong, A., Tran, B., Milner, S. T., Zhu, D., Janik, M.

09:10 AM

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

09:50 AM

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

10:10 AM

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