The Kundu Group

Publications

Latest updates may be found on Google Scholar and ResearchGate.
* denotes co-corresponding author, and # denotes authors contributed equally.

24. Adsorption Energies and Decomposition Barrier Heights for Ethylene Carbonate on the Surface of Lithium from Cluster-based Quantum Chemistry
E.A. Vo, H.T. Vuong, Z.K. Goldsmith, H.-Z. Ye, Y. Wei, S. Kundu, A. Farahvash, G. Agarwal, R.A. Friesner, and T.C. Berkelbach, arXiv.2603.22139 (2026).
23. Reaction Dynamics of Solvent Decomposition on Lithium using Machine Learning Potentials
S. Kundu*, D. Chamaki, H.-Z. Ye, G. Agarwal, and T.C. Berkelbach*, arXiv.2509.14067 (2025).
22. Diabatic States of Charge Transfer with Constrained Charge Equilibration , Inside Cover
S. Kundu*, H.-Z. Ye, and T.C. Berkelbach*, J. Chem. Theory Comput. 21, 3545–3551 (2025).
21. Reaction Rate Theory for Electric Field Catalysis in Solution
S. Kundu and T. C. Berkelbach, J. Am. Chem. Soc. 146, 26041–26047 (2024).
20. Coherence Phenomena in Chemistry
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, Chem. Rev. 124, 11641-11766 (2024).
19. Quantum information scrambling and chemical reactions
C. Zhang#, S. Kundu#, N. Makri, M. Gruebele and P. G. Wolynes, Proc. Natl. Acad. Sci. USA 121, e2321668121 (2024). Article featured in press.
18. PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics
S. Kundu and N. Makri, J. Chem. Phys. 158, 224801 (2023).
17. Coherence Maps and Flow of Excitation Energy in the Bacterial Light Harvesting Complex 2
R.Dani, S. Kundu, and N. Makri, J. Phys. Chem. Lett. 14, 3835−3843 (2023), Article featured in press.
16. Tight Inner Ring Architecture and Quantum Motion of Nuclei Enable Efficient Energy Transfer in Bacterial Light Harvesting
S. Kundu, R.Dani, and N. Makri, Sci. Adv. 8,eadd0023 (2022). Article featured in press.
15. Interference between Franck-Condon and Herzberg-Teller Terms in the Condensed Phase Molecular Spectra of Metal Based Tetrapyrrole Derivatives , Selected in most read articles in JPC Letters
P. P. Roy, S. Kundu, N. Makri, and G. R. Fleming, J. Phys. Chem. Lett.. 13, 7413-7419 (2022).
14. B800-to-B850 Relaxation of Excitation Energy in Bacterial Light Harvesting: All-State, All-Mode Path Integral Simulations Editor's choice and cover.
S. Kundu, R. Dani, and N. Makri, J. Chem. Phys. 157, 015101 (2022).
13. Small Matrix Quantum Classical Path Integral
S. Kundu and N. Makri, J. Phys. Chem. Lett. 13, 3492-3498 (2022).
12. Franck-Condon and Herzberg-Teller signatures in molecular absorption and emission spectra
S. Kundu, P. P. Roy, G. R. Fleming and N. Makri, J. Phys. Chem. B 126, 2899-2911 (2022).
11. Synthetic control of exciton dynamics in bioinspired cofacial porphyrin dimers
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, J. Am. Chem. Soc.. 144, 6298-6310 (2022).
10. Intramolecular Vibrations in Excitation Energy Transfer: Insights from Real-Time Path Integral Calculations
S. Kundu and N. Makri, Ann. Rev. Phys. Chem. 73, 349-375 (2022).
9. Electronic-vibrational density evolution in a perylene bisimide dimer: mechanistic insights into excitation energy transfer , PCCP Hot Article, and Inside Cover
S. Kundu and N. Makri,  Phys. Chem. Chem. Phys. 23, 15503-15514 (2021).
8. Time evolution of bath properties in spin-boson dynamics
S. Kundu and N. Makri, J. Phys. Chem. B 125, 8137-8151 (2021).
7. Origin of vibrational features in the excitation energy transfer dynamics of perylene bisimide J-aggregates
S. Kundu and N. Makri, J. Chem. Phys. 154, 114301 (2021).
6. Exciton-vibration dynamics in J-aggregates of a perylene bisimide from real-time path integral calculations
S. Kundu and N. Makri, J. Phys. Chem. C 125, 201-210 (2021).
5. Real-time path integral simulation of exciton-vibration dynamics in light harvesting bacteriochlorophyll aggregates
S. Kundu and N. Makri, J. Phys. Chem. Lett.. 11, 8783-8789 (2020), Article featured in press.
4. Efficient matrix factorization of the modular path integral for extended systems
S. Kundu and N. Makri, Mol. Phys.. 60, e1797200 (2020), Proceedings of the Sannibel Symposium.
3. Modular path integral for for finite-temperature dynamics of extended systems with intramolecular vibrations
S. Kundu and N. Makri, J. Chem. Phys. 153, 044124 (2020).
2. Modular path integral for discrete systems with non-diagonal couplings
S. Kundu and N. Makri, J. Chem. Phys. 151, 074110 (2019).
1. Effect of aliovalent chlorine doping on the thermoelectric properties of n-type AgBi0.5Sb0.5Se2
S.N. Guin, S. Kundu and K. Biswas, SMC Bulletin 6, 30 (2015).