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Publications
Proceedings
2020 Virtual AIChE Annual Meeting
Catalysis and Reaction Engineering Division
New Developments in Computational Catalysis II: Adsorption and Systems at Non-Ideal Conditions
2020 Virtual AIChE Annual Meeting
Session: New Developments in Computational Catalysis II: Adsorption and Systems at Non-Ideal Conditions
Chair
Paolucci, C.
Co-Chairs
Montemore, M.
, Tulane University
Mironenko, A. V.
, The University of Chicago
Presentations
08:00 AM
(488a) Grand Canonical Evolutionary Algorithm-Based Approach for Investigating Catalyst Surface Morphology
Ghanekar, P.
,
Greeley, J.
,
Hennig, R. G.
,
Kolluru, V. S. C.
08:15 AM
(488b) Including Anharmonicity in Adsorbate Partition Functions and How It Affects Theoretical Parameter Estimates for Desorption of Methanol from a Cu(111) Surface
Blondal, K.
,
Sargsyan, K.
,
Hermes, E.
,
Goldsmith, C. F.
,
Zádor, J.
,
Najm, H.
08:30 AM
(488c) Free Energy Surface of Nitrogen Dissociation on Ru(0001) from First Principles Molecular Dynamics with Enhanced Sampling Methods
Ludwig, T.
,
Lee, E. M. Y.
,
De Pablo, J.
,
Norskov, J.
08:45 AM
(488d) Modeling Adsorption Capacity of Ag/SSZ-13 Zeolite: A Bayesian Update from Experiments
Horvatits, C.
,
Walker, E.
,
Lee, J.
,
Kyriakidou, E.
09:00 AM
(488e) Using Algorithmic Differentiation for the Top Down Identification of Intrinsic Kinetic Parameters from Transient Data
Yonge, A.
,
Kunz, M.
,
Fushimi, R.
,
Medford, A.
09:15 AM
(488f) Bayesian Chemisorption Model for Adsorbate-Specific Tuning of Electrocatalysis
Wang, S.
,
Pillai, H.
,
Omidvar, N.
,
Xin, H.
09:30 AM
(488g) Differentiable Optimization for the Prediction of Ground State Structures in Catalysis
Yoon, J.
,
Ulissi, Z.