Publications

22. S. Kundu*, D. Chamaki, H.-Z. Ye, G. Agarwal, and T.C. Berkelbach*, “Reaction Dynamics of Solvent Decomposition on Lithium using Machine Learning Potentials”, arXiv.2509.14067 (2025) , *denotes corresponding author.

21. S. Kundu*, H.-Z. Ye, and T.C. Berkelbach*, “Diabatic States of Charge Transfer with Constrained Charge Equilibration”, J. Chem. Theory Comput. 21, 7, 3545–3551 (2025). *denotes corresponding author.

20. S. Kundu and T. C. Berkelbach, “Reaction Rate Theory for Electric Field Catalysis in Solution”, J. Am. Chem. Soc. 146, 38, 26041–26047 (2024).

19.  J. Schulz, J. Yuly, E. A. Arsenault, K. Parker, S. Chowdhury, R. Dani, S. Kundu, H. Nuomin, Z.  Zhang, J. Valdiviezo, P. Zhang, K. Orcutt, S. J. Jang, G. R. Fleming, N. Makri, J. P. Ogilvie, M. J. Therien, M. R. Wasielewski, and D. N. Beratan, “Coherence Phenomena in Chemistry”, Chemical Reviews (2024).

18. C. Zhang#, S. Kundu#, N. Makri, M. Gruebele and P. G. Wolynes, “Quantum information scrambling and chemical reactions”, Proc. Natl. Acad. Sci. U. S. A. 121 (15) e2321668121 (2024) # denotes contributed equally. ~ Article in the News.

17. S. Kundu and N. Makri, “PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics”, J. Chem. Phys. 158, 224801 (2023)

16. R. Dani, S. Kundu, and N. Makri, “Coherence Maps and Flow of Excitation Energy in the Bacterial Light Harvesting Complex 2”, J. Phys. Chem. Lett. 14, 3835−3843(2023) ~ Article featured in the News.

15. S. Kundu, R. Dani and N. Makri, “Tight Inner Ring Architecture and Quantum Motion of Nuclei Enable Efficient Energy Transfer in Bacterial Light Harvesting”, Sci. Adv. 8, eadd0023 (2022) ~ Article in the News.

14. P. P. Roy, S. Kundu, N. Makri and G. R. Fleming, “Interference between Franck-Condon and Herzberg-Teller Terms in the Condensed Phase Molecular Spectra of Metal Based Tetrapyrrole Derivatives”, J. Phys. Chem. Lett. 13, 7413-7419 (2022). #Most Read Articles in JPC Letters

13. S. Kundu, R. Dani and N. Makri, “B800-to-B850 Relaxation of Excitation Energy in Bacterial Light Harvesting: All-State, All-Mode Path Integral Simulations”, J. Chem. Phys. 157, 015101 (2022). ~ Selected in 2022 JCP Editor’s Choice, and Cover.

12. S. Kundu and N. Makri, “Small Matrix Quantum Classical Path Integral”, J. Phys. Chem. Lett. 13, 3492-3498 (2022)

11. S. Kundu, P. P. Roy, G. R. Fleming and N. Makri, “Franck-Condon and Herzberg-Teller signatures in molecular absorption and emission spectra”, J. Phys. Chem. B, 126, 2899-2911 (2022)

10. P. P. Roy, S. Kundu, J. Valdiviezo, G. Bullard, James T. Fletcher, Rui Liu, S. J. Yang, P. Zhang, D. N. Beratan, M. J. Therien, N. Makri and G. R. Fleming, Synthetic control of exciton dynamics in bioinspired cofacial porphyrin dimers, J. Am. Chem. Soc. 144, 14, 6298–6310 (2022)

9. S. Kundu and N. Makri, “Intramolecular Vibrations in Excitation Energy Transfer: Insights from Real-Time Path Integral Calculations”, Annu. Rev. Phys. Chem. 73, 16, (2022).

8. S. Kundu and N. Makri, “Electronic-vibrational density evolution in a perylene bisimide dimer: mechanistic insights into excitation energy transfer”, Phys. Chem. Chem. Phys. 23, 15503-15514 (2021). ~ 2021 PCCP Hot Article, and Inside Cover.

7. S. Kundu and N. Makri, “Time evolution of bath properties in spin-boson dynamics”, J. Phys. Chem. B 125, 8137–8151 (2021).

6. S. Kundu and N. Makri, “Origin of vibrational features in the excitation energy transfer dynamics of perylene bisimide J-aggregates”, J. Chem. Phys. 154, 114301 (2021).

5. S. Kundu and N. Makri, “Exciton-vibration dynamics in J-aggregates of a perylene bisimide from real-time path integral calculations”, J. Phys. Chem. C 125, 201–210 (2021).

4. S. Kundu and N. Makri, “Real-time path integral simulation of exciton-vibration dynamics in light harvesting bacteriochlorophyll aggregates”, J. Phys. Chem. Lett. 11, 8783-8789 (2020). ~ Article featured in News.

3. S. Kundu and N. Makri, “Efficient matrix factorization of the modular path integral for extended systems”, Mol. Phys. (2020), DOI: 10.1080/00268976.2020.1797200. #Proceedings of the Sannibel Symposium.

2. S. Kundu and N. Makri, “Modular path integral for finite-temperature dynamics of extended systems with intramolecular vibrations”, J. Chem. Phys. 153, 044124 (2020).

1. S. Kundu and N. Makri, “Modular path integral for discrete systems with non-diagonal couplings”, J. Chem. Phys. 151, 074110 (2019).