| A chirality-based quantum leap CD Aiello, JM Abendroth, M Abbas, A Afanasev, S Agarwal, AS Banerjee, ... ACS nano 16 (4), 4989-5035, 2022 | 102 | 2022 |
| Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations AS Banerjee, P Suryanarayana, JE Pask Chemical Physics Letters 647, 31-35, 2016 | 85 | 2016 |
| Adaptively compressed exchange operator for large-scale hybrid density functional calculations with applications to the adsorption of water on silicene W Hu, L Lin, AS Banerjee, E Vecharynski, C Yang Journal of chemical theory and computation 13 (3), 1188-1198, 2017 | 48 | 2017 |
| Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures AS Banerjee, P Suryanarayana Journal of the Mechanics and Physics of Solids 96, 605-631, 2016 | 39 | 2016 |
| Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations AS Banerjee, L Lin, W Hu, C Yang, JE Pask The Journal of chemical physics 145 (15), 2016 | 39 | 2016 |
| A spectral scheme for Kohn–Sham density functional theory of clusters AS Banerjee, RS Elliott, RD James Journal of Computational Physics 287, 226-253, 2015 | 39 | 2015 |
| Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations AS Banerjee, L Lin, P Suryanarayana, C Yang, JE Pask Journal of chemical theory and computation 14 (6), 2930-2946, 2018 | 37 | 2018 |
| Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes S Ghosh, AS Banerjee, P Suryanarayana Physical Review B 100 (12), 125143, 2019 | 36 | 2019 |
| Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures AS Banerjee Journal of the Mechanics and Physics of Solids 154, 104515, 2021 | 14* | 2021 |
| Density functional methods for Objective Structures: Theory and simulation schemes AS Banerjee | 12 | 2013 |
| Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes HM Yu, AS Banerjee Journal of Computational Physics 456, 111023, 2022 | 11 | 2022 |
| Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain S Pathrudkar, HM Yu, S Ghosh, AS Banerjee Physical Review B 105 (19), 195141, 2022 | 9 | 2022 |
| Particle image velocimetry studies of an incipient spot in the Blasius boundary layer AS Banerjee, AC Mandal, J Dey Experiments in fluids 40, 928-941, 2006 | 7 | 2006 |
| Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves S Agarwal, AS Banerjee Journal of Computational Physics 496, 112551, 2024 | 6* | 2024 |
| Harmonic analysis on isometry groups of objective structures and its applications to objective density functional theory. AS Banerjee | 4 | 2011 |
| Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning S Pathrudkar, P Thiagarajan, S Agarwal, AS Banerjee, S Ghosh arXiv preprint arXiv:2308.13096, 2023 | 2 | 2023 |
| The Biological Qubit: Calcium Phosphate Dimers, Not Trimers S Agarwal, DR Kattnig, CD Aiello, AS Banerjee The Journal of Physical Chemistry Letters 14 (10), 2518-2525, 2023 | 2 | 2023 |
| The dynamical ensemble of the posner molecule is not symmetric S Agarwal, CD Aiello, DR Kattnig, AS Banerjee The Journal of Physical Chemistry Letters 12 (42), 10372-10379, 2021 | 2 | 2021 |
| A spectral scheme for Kohn-Sham density functional theory of helical structures S Agarwal, A Banerjee APS March Meeting Abstracts 2021, C19. 001, 2021 | 2 | 2021 |
| Bicrystallography-informed Frenkel–Kontorova model for interlayer dislocations in strained 2D heterostructures MT Ahmed, C Wang, AS Banerjee, NC Admal Mechanics of Materials 190, 104903, 2024 | 1 | 2024 |
Chao YangLawrence Berkeley National LaboratoryVerified email at lbl.gov
