2020 Virtual AIChE Annual Meeting

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

Chair

Howe, J., Texas Tech University

Co-Chairs

Gunasooriya, G. T. K. K., Technical University of Denmark
Walker, E., University of South Carolina

Presentations

08:00 AM

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

08:15 AM

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

08:30 AM

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

08:45 AM

(427d) Stability and Dynamics of Subnanometer Clusters in a CO Atmosphere Via Machine Learning-Assisted Multiscale Modeling
Wang, Y., Su, Y. Q., Hensen, E., Vlachos, D.

09:00 AM

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

09:15 AM

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

09:30 AM

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