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Tailoring the structural properties and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles: DFTB calculations
(Elsevier B.V., 2020)
In this study, we perform a theoretical investigation using the density functional tight-binding (DFTB) approach for the structural analysis and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles ...
Rapidly predicting Kohn–Sham total energy using data-centric AI
(Nature Research, 2022)
Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of modern computational approaches to electronic structures, has provided significant improvements in materials sciences. Despite ...
Building Machine Learning systems for multi-atoms structures: CH3NH3PbI3 perovskite nanoparticles
(Elsevier, 2021)
In this study, we built a variety of Machine Learning (ML) systems over 23 different sizes of CH3NH3PbI3 perovskite nanoparticles (NPs) to predict the atoms in the NPs from their geometric locations. Our findings show that ...
