2022 Annual Meeting

Session: New Developments in Computational Catalysis: Physics-Based Methods

Chair

Mironenko, A., University of Illinois At Urbana-Champaign

Co-Chair

Roling, L., Iowa State University

Presentations

12:30 PM

(709f) Efficient Predictions of Methane Steam Reforming Pathway Energetics

12:50 PM

(709b) Towards Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

01:10 PM

(709c) A Combined Classical MD and DFT Approach for Modeling Ionic Adsorption on Metal Electrodes with Explicit Description of the Electrical Double Layer.

01:30 PM

(709d) Microkinetic Modeling with Blowers-Masel Approximation to Scale Activation Energy Based on Enthalpy Change

01:50 PM

(709g) Elucidating the Dependence of Nanoparticle Stability & Reactivity Metrics on the Choice of Exchange Correlation Functionals Using a Data Driven Approach