Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions - Tomacruz, Jan Goran T.; Joey D. Ocon.; Padama, Allan Abraham B. (Quezon City College of Engineering, University of the Philippines Diliman, 2022)
Thesis (Master of Science in Chemical Engineering)--University of the Philippines, Diliman
Keywords: Density functionals; Machine learning