Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions

Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions

Bibliografiset tiedot
Päätekijä: Tomacruz, Jan Goran T. (Tekijä)
Muut tekijät: Joey D. Ocon (adviser.), Padama, Allan Abraham B. (adviser.)
Aineistotyyppi: Opinnäyte
Kieli:English
Julkaistu: Quezon City College of Engineering, University of the Philippines Diliman 2022.
Aiheet:
Density functionals.
Machine learning.
Linkit:Abstract