AVS 66th International Symposium & Exhibition
    Fundamental Discoveries in Heterogeneous Catalysis Focus Topic Monday Sessions

Session HC+SS-MoM
Utilization of Theoretical Models, Machine Learning, and Artificial Intelligence for Heterogeneously-Catalyzed Reactions

Monday, October 21, 2019, 8:20 am, Room A212
Moderators: Liney Arnadottir, Oregon State University, Sharani Roy, University of Tennessee Knoxville

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Click a paper to see the details. Presenters are shown in bold type.

8:40am HC+SS-MoM2
Theoretical Study of Acetic Acid Decomposition on Pd (111) using Density Functional Theory
Kingsley Chukwu, L. Arnadottir, Oregon State University
9:00am HC+SS-MoM3 Invited Paper
Towards a Chemically Accurate Description of Reactions of Molecules with Transition Metal Surfaces
Geert-Jan Kroes, Leiden University, Netherlands
9:40am HC+SS-MoM5
The Apparent Activation Energy for Complex Mechanisms: A Simple Relationship via Degrees of Rate Control
Zhongtian Mao, C.T. Campbell, University of Washington
10:00am HC+SS-MoM6
First-Principles Kinetic Monte Carlo Simulation of CO Oxidation on PdO(101): Role of Oxygen Vacancies
Minkyu Kim, A. Asthagiri, The Ohio State University
11:20am HC+SS-MoM10 Invited Paper
Knowledge-Based Approaches in Catalysis and Energy Modelling
Karsten Reuter, Technical University of Munich, Germany