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physics.chem-ph2026
What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals
Abhishek Bhattacharjee, Kishan Kumar Mohanta, Subrata Jana +1
Machine-learning (ML) corrections to density functional approximations (DFAs) offer a route to improving electronic-structure predictions while retaining the efficiency of semiloca…
physics.chem-ph2026★ 1 cited
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Aditi Singh, Ram Dhari Pandey, Subrata Jana +3
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range char…