Publications

Badal Mondal, Julia Westermayr, und Ralf Tonner-Zech. Machine learning for accelerated bandgap prediction in strain-engineered quaternary III–V semiconductors. The Journal of Chemical Physics, (159)10AIP Publishing, September 2023. [PUMA: Crystal_lattices Density_functional_theory First-principle_calculations Machine_learning Optoelectronic_application Optoelectronic_devices Regression_analysis Semiconductors Support_vector_machine yaff] URL

Toni Oestereich, Ralf Tonner‐Zech, und Julia Westermayr. Decoding energy decomposition analysis: Machine‐learned Insights on the impact of the density functional on the bonding analysis. Journal of Computational Chemistry, (45)7:368–376, Wiley, November 2023. [PUMA: chemical_bonding density_functional_theory energy_decomposition_analysis feature_importance_analysis machine_learning zno] URL