2022 Annual Meeting

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

Chair

Alexander Mironenko, University of Illinois At Urbana-Champaign

Co-Chair

Luke Roling, Iowa State University

Presentations

12:30 PM

(709f) Efficient Predictions of Methane Steam Reforming Pathway Energetics
Sarah Stratton, Matthew Montemore

12:50 PM

(709b) Towards Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm
Shaama Mallikarjun Sharada, Stephen Jon Quiton, Selin Bac, Kareesa Kron, Jeongmin Chae, Urbashi Mitra

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.
Bolton Tran, Michael Janik, Scott T. Milner, Andrew Wong

01:30 PM

(709d) Microkinetic Modeling with Blowers-Masel Approximation to Scale Activation Energy Based on Enthalpy Change
Chao Xu, Richard H. West

01:50 PM

(709g) Elucidating the Dependence of Nanoparticle Stability & Reactivity Metrics on the Choice of Exchange Correlation Functionals Using a Data Driven Approach
Asmee Prabhu, Jaideep Soodan, Verena Streibel, Joakim Halldin Stenlid, Frank Abild-Pedersen, Tej Choksi