2020 Virtual AIChE Annual Meeting

Session: New Developments in Computational Catalysis I: Molecular Catalysts and Surface Dynamics

Chair

Joshua Howe, Texas Tech University

Co-Chairs

G. T. Kasun Kalhara Gunasooriya, Technical University of Denmark
Eric Walker, University of South Carolina

Presentations

08:00 AM

(427a) Scaling Relations in Homogeneous Catalysis: Analyzing the Buchwald-Hartwig Amination Reaction
Megha Anand, Jens Norskov

08:15 AM

(427b) Linear Free Energy Relationships for Molecular Catalysts: Promise or Pipe Dream?
Shaama Mallikarjun Sharada, Zhenzhuo Lan

08:30 AM

(427c) Breaking the Rules: Open Shell Systems Break Strong Scaling Relations and Allow Discovery of Materials with Improved Multiple Property Targeting
Aditya Nandy, Chenru Duan, Heather Kulik

08:45 AM

(427d) Stability and Dynamics of Subnanometer Clusters in a CO Atmosphere Via Machine Learning-Assisted Multiscale Modeling
Yifan Wang, Ya-qiong Su, Emiel Hensen, Dionisios Vlachos

09:00 AM

(427e) A Graph Theory-Based Approach to Determine Unique Configurations of Multidentate Adsorbates and High Adsorbate Coverages for Heterogeneous Catalysis
Siddharth Deshpande, Jeffrey Greeley

09:15 AM

(427f) Free Energies Calculations of Methanol-Pt(111) Under Liquid Solvent: Development and Assessment of an Interfacial Force Field
Paul Meza-Morales, Rachel B. Getman

09:30 AM

(427g) Predicting Diffusion Barriers in Alloy Nanocatalysts Using a Transition-State Cluster Expansion
Chenyang Li, Tim Mueller