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The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|February 25, 2026
CHIPS-TB: Evaluating Tight-Binding Models for Metals, Semiconductors, and InsulatorsIn Jun Park, Kamal ChoudharyJournal of Physics. Condensed Matter : an Institute of Physics Journal|July 5, 2021
Quantum computation for predicting electron and phonon properties of solidsKamal ChoudharyThe Journal of Physical Chemistry Letters|October 17, 2025
SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic TableKamal ChoudharyThe Journal of Physical Chemistry Letters|July 1, 2025
MicroscopyGPT: Generating Atomic-Structure Captions from Microscopy Images of 2D Materials with Vision-Language TransformersKamal ChoudharyThe Journal of Physical Chemistry Letters|June 27, 2024
AtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials DesignKamal ChoudharyThe Journal of Physical Chemistry Letters|February 20, 2025
DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns Using a Generative Pretrained TransformerKamal ChoudharyComputational Materials Science|March 14, 2020
Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculationsKamal Choudhary, Francesca TavazzaMaterials Futures|June 6, 2024
Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep LearningDaniel Wines, Kamal ChoudharyJournal of Computational Chemistry|August 4, 2025
BenchQC: A Benchmarking Toolkit for Quantum ComputationNia Pollard, Kamal ChoudharyPhysical Review Materials|June 5, 2023
Fast and accurate prediction of material properties with three-body tight-binding model for the periodic tableKevin F Garrity, Kamal ChoudharyPageof 7