Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional

Document Details

Document Type
Pub Defense Publication
Publication Date
Aug 11, 2021
Source ID
10.1021/acs.jpcc.1c04754

Entities

People

  • Daniel J. Robinson
  • Dionisios G. Vlachos
  • Gerhard R. Wittreich
  • Geun Ho Gu
  • Markos A Katsoulakis

Organizations

  • Air Force Office of Scientific Research
  • Division of Computing and Communication Foundations
  • KAIST
  • Office of Energy Efficiency and Renewable Energy
  • University of Massachusetts Amherst