2022 Annual Meeting

Session: New Developments in Computational Catalysis: Efficiency and Automation

Chair

Montemore, M., Tulane University

Co-Chair

Presentations

08:00 AM

(684a) Towards Catalysis Informatics: How the Particularities of Catalytic Data Impact Machine Learning

08:18 AM

(684b) Predicting the Morphology of Metal Nanoparticles Decorated with p-Block Promoters on-the-Fly

08:36 AM

(684c) Machine Learning Screening of Alloy Surfaces for Catalytic Stability in Reaction Conditions

08:54 AM

(684d) Towards Swift Predictions of Metal Ad-Atom Diffusion Barriers and Surface Energies for Enhanced Understanding of Sintering and Catalysts Durability

09:12 AM

(684e) Developing a Theoretical Model to Unravel the Importance of Adsorbate Effects in Chemisorption on Surface Alloys

09:30 AM

(684f) Theory-Infused Neural Network for Interpretable Reactivity Prediction

09:48 AM

(684g) Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery

10:06 AM

(684h) A Computational Workflow for Intermetallic Catalyst Discovery for Selective Hydrogenation Reactions