2021 Annual Meeting

Session: New Developments in Computational Catalysis I: Method Accuracy and Kinetic Modeling

Chair

Co-Chairs

Paul Meza-Morales, Celmson University

Presentations

08:00 AM

(265a) Adsorption Rates and Free Energies Calculations of Methanol-Pt(111) Under Liquid Solvent: Development and Assessment of an Interfacial Force Field
Rachel Getman, Paul Meza-Morales

08:20 AM

(265b) Beyond Conventional Transition State Theory in Catalysis: Applications of Matrix Completion Methods
Shaama Mallikarjun Sharada, Stephen Jon Quiton, Selin Bac, Kareesa Kron

08:40 AM

(265c) Performance Appraisal of Coverage-Explicit Mean-Field Microkinetic Modelling Strategies
Anshuman Goswami, William Schneider

09:00 AM

(265d) Development of Models for Calculation of Elementary Electrochemical Activation Barriers with Density Functional Theory
Michael J. Janik, Naveen Agrawal, Sharad Maheshwari

09:20 AM

(265f) When does the choice of DFT functional matter in computational catalysis? The case of methane-to-methanol
Aditya Nandy, Vyshnavi Vennelakanti, Heather Kulik

09:40 AM

(265g) Using Reaction Mechanism Generator to Investigate the Catalytic Synthesis of MeOH
Christopher Blais, Judit Zádor, Emily Mazeau, Eric D. Hermes, C Franklin Goldsmith, Oscar H. Diaz-Ibarra, Richard H. West, Eric J. Bylaska, Maciej Gierada, Habib N. Najm, Cosmin Safta, Su Sun, Sevy Harris