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Journal Publications / Preprints

bold = member of Ab Initio Simulations Lab, * = corresponding author

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  • S. Pathrudkar, P. Thiagarajan, S. Agarwal, A.S. Banerjee* and S. Ghosh (2024): Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning[Accepted manuscript --  npj Computational Materials, arXiv Link]


  • C. D. Aiello, M. Abbas, J. Abendroth, A. Afanasev, S. AgarwalA. S. Banerjee, D. Beratan, J. Belling, et al. (2022): A Chirality-Based Quantum Leap: A Forward-Looking Review                                                                    ACS Nano, 16, 4, 4989–5035 (Editor's Choice Article) [.pdf]

Other Technical Writing / Theses

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