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

Autor:	Markos A. Katsoulakis, Gerhard R. Wittreich, Daniel J. Robinson, Geun Ho Gu, Dionisios G. Vlachos
Rok vydání:	2021
Předmět:	Physics Entropy (classical thermodynamics) Propagation of uncertainty General Energy Enthalpy Statistical physics Physical and Theoretical Chemistry Surface reaction Uncertainty quantification Surfaces Coatings and Films Electronic Optical and Magnetic Materials
Zdroj:	The Journal of Physical Chemistry C. 125:18187-18196
ISSN:	1932-7455 1932-7447
DOI:	10.1021/acs.jpcc.1c04754
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e614b6a0e27d1f6eba46fdc123194660 https://doi.org/10.1021/acs.jpcc.1c04754 Zobrazit plný text záznamu