Arpan Kundu

Arpan Kundu

I am a computational chemist with expertise in quantum chemistry, advanced multi-scale simulation methods, and open-source scientific software developments.

Publications

2 minute read

Publications are ordered reverse chronologically.

* = Corresponding Author

  1. Nuclear quantum effects on the electronic structure of water and ice.
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    Berrens, M. L.; Kundu, A; Calegari-Andrade, M. F.; Anh-Pham, T; Galli, G.; Donadio, D.*
    J. Phys. Chem. Lett. 2024, 15, 6818

  2. Quantum vibronic effects on the excitation energies of the nitrogen-vacancy center in diamond. Image Kundu, A.*; Galli, G.*
    J. Phys. Chem. Lett. 2024, 15, 802

  3. Quantum vibronic effects on the electronic properties of molecular crystals. Image
    Kundu, A.*; Galli, G.*
    J. Chem. Theory Comput. 2023, 19(13), 4011.

  4. Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal-Organic Framework Surface.
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    Sillar, K*; Kundu, A*; Sauer, J.
    J. Phys. Chem. C 2023, 127, 13317.

  5. Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory. Image
    Yang, H; Govoni, M*; Kundu, A; Galli, G.*
    J. Chem. Theory Comput. 2022, 18(10), 6031.

  6. Influence of nuclear quantum effects on the electronic properties of amorphous carbon. Image
    Kundu, A.*; Song, Y.; Galli, G.*
    Proc. Natl. Acad. Sci. USA 2022, 119(31), e2203083119.

  7. Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter.
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    Francese, T.; Kundu, A.; Gygi, F; Galli, G.
    Phys. Chem. Chem. Phys, 2022, 24, 10101

  8. Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems.
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    Yang, H; Govoni, M*; Kundu, A; Galli, G.*
    J. Chem. Theory Comput. 2021, 17(12), 7468.

  9. Quantum vibronic effects on the electronic properties of solid and molecular carbon.
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    Kundu, A.*; Govoni, M.; Yang, H.; Ceriotti, M.; Gygi, F.; Galli, G.
    Phys. Rev. Materials 2021, 5, L070801.

  10. Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal–organic frameworks.
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    Kundu, A; Sillar, K; Sauer, J.*
    Chem. Sci. 2020, 11, 643. (Featured in Front Cover).

  11. Ab Initio Prediction of Adsorption Isotherms for Gas Mixtures by Grand Canonical Monte Carlo Simulations on a Lattice of Sites.
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    Kundu, A; Sillar, K; Sauer, J.*
    J. Phys. Chem. Lett. 2017, 8, 2713.

  12. Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO2 in Metal–Organic Frameworks.
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    Sillar, K*; Kundu, A; Sauer, J.
    J. Phys. Chem. C 2017, 121, 12789.

  13. Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks.
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    Kundu, A; Piccini, G; Sillar, K; Sauer, J.*
    Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks.
    J. Am. Chem. Soc. 2016, 138, 14047.

  14. Galvanic replacement of As(0) nanoparticles by Au(iii) for nanogold fabrication and SERS application.
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    Pal, A*; Saha, S; Maji, S. K.; Sahoo, R.; Kundu, M; Kundu, A.
    New J. Chem., 2014, 38, 1675.

  15. Wet-chemical Synthesis Of Spherical Arsenic Nanoparticles By A Simple Reduction Method And Its Characterization.
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    Pal, A*; Saha, S; Maji, S. K.; Kundu, M; Kundu, A.
    Adv. Mat. Lett., 2012, 3(3), 177.