32 citations · 32 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2019★ 32 cited
A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications
Asif J. Chowdhury, Wenqiang Yang, Kareem E. Abdelfatah +3
Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex…
physics.chem-ph2017
Identifying Active Sites of the Water-Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty
Eric A. Walker, Donald Mitchell, Gabriel A. Terejanu +1
A comprehensive uncertainty quantification framework has been developed for integrating computational and experimental kinetic data and to identify active sites and reaction mechan…