Publications

Publications are ordered reverse chronologically.

* = Corresponding Author ; ^# = Equal authorship

1. Designing optically addressable nitrogen-vacancy centers in ultra-small nanodiamonds: Insights from First-Principles Calculations.
   
   Kundu, A.*^#; Martinelli, F.^#; Galli, G.*
   J. Phys. Chem. Lett. 2025, 16, 1973

2. Unlocking mesoscopic disorder in graphitic carbon with spectroelectrochemistry.
   
   Papadopoulos, R^#; Masters, B^#; Kundu, A^#; Maldonado, N; Filatov, A. S.; Liu, Y; Kim, T; Galli, G.; Wuttig, A.*
   Angew. Chem. Intl. Ed. 2025, e202420680

3. Supercritical water: density independent angular jumps.
   
   Choudhary, A.*; Kundu, A; Singh, C; Sharma, A; Pant, K. K.*; Chandra, A.*
   J. Phys. Chem. B 2025, 129, 329

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

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

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

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

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

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

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

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

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

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

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

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

16. Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks.
    
    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.

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

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