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Publications
Proceedings
2022 Annual Meeting
Catalysis and Reaction Engineering Division
New Developments in Computational Catalysis: Efficiency and Automation
2022 Annual Meeting
Session: New Developments in Computational Catalysis: Efficiency and Automation
Chair
Montemore, M.
, Tulane University
Co-Chair
Paolucci, C.
Presentations
08:00 AM
(684a) Towards Catalysis Informatics: How the Particularities of Catalytic Data Impact Machine Learning
Mendes, P.
,
Vermeire, F.
,
Van Haute, T.
,
Thybaut, J.
08:18 AM
(684b) Predicting the Morphology of Metal Nanoparticles Decorated with p-Block Promoters on-the-Fly
Prabhu, A.
,
Choksi, T.
08:36 AM
(684c) Machine Learning Screening of Alloy Surfaces for Catalytic Stability in Reaction Conditions
Sulley, G.
,
Montemore, M.
,
Hamm, J.
08:54 AM
(684d) Towards Swift Predictions of Metal Ad-Atom Diffusion Barriers and Surface Energies for Enhanced Understanding of Sintering and Catalysts Durability
Deo, S.
,
Halldin Stenlid, J.
,
Abild-Pedersen, F.
09:12 AM
(684e) Developing a Theoretical Model to Unravel the Importance of Adsorbate Effects in Chemisorption on Surface Alloys
Saini, S.
,
Halldin Stenlid, J.
,
Abild-Pedersen, F.
09:30 AM
(684f) Theory-Infused Neural Network for Interpretable Reactivity Prediction
Wang, S. H.
,
Pillai, H.
,
Wang, S.
,
Achenie, L. E. K.
,
Xin, H.
09:48 AM
(684g) Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery
Kolluru, A.
,
Shuaibi, M.
,
Palizhati, A.
,
Das, A.
,
Wood, B.
,
Zitnick, C. L.
,
Kitchin, J.
,
Ulissi, Z.
,
Shoghi, N.
10:06 AM
(684h) A Computational Workflow for Intermetallic Catalyst Discovery for Selective Hydrogenation Reactions
Janik, M.
,
Nguyen, A.
,
Sharma, U.
,
Ulissi, Z.