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Journal Publications / Preprints

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

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  • Md. T. Ahmed, C. WangA.S. Banerjee and N. Admal (2023): Bicrystallography-informed Frenkel-Kontorova model for interlayer dislocations in strained 2D heterostructures; [Submitted, arXiv Link]

  • S. Pathrudkar, P. Thiagarajan, S. Agarwal, A.S. Banerjee* and S. Ghosh (2023): Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning;  [Submitted, 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

  • A.S. BanerjeeDensity Functional Methods for Objective Structures: Theory and Simulation Schemes;                                      Ph.D. Thesis; University of Minnesota, Minneapolis, USA. [.pdf]

  • A.S. Banerjee: Harmonic analysis on isometry groups of Objective Structures and its applications to Objective Density Functional Theory; M.S. Thesis; University of Minnesota, Minneapolis, USA. 

  • A.S. BanerjeeIntroductory notes on Center Manifold Theory. (Developed as part of a class on Elastic Stability.)

  • A.S. Banerjee: Numerical simulation studies on cavity flows;  Undergraduate Thesis;  Indian Institute of Technology, Kharagpur, India .  

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