Sep 2026
Quantum-mechanical descriptors and machine learning for energy materials: a proof-of-concept computational framework
A proof-of-concept computational framework that integrates physics-guided quantum-mechanical modelling with data-driven machine learning to explore correlations between quantum characteristics and energy-material performance indicators and validate the internal consistency of the proposed workflow is presented.
R. Nikam, P. Thokal, Yogesh A. Bhavsar et al.
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