Sohang Kundu
Contact Information
Job Title
Assistant Professor
- kundu.78@osu.edu
Google Map
Areas of Expertise
- Physical Chemistry
Bio
Sohang grew up in India and received his BSc in Chemistry from Presidency University and MSc from IIT Bombay. He then moved to the United States for graduate studies and earned his PhD in 2023 from the University of Illinois Urbana-Champaign, working with Prof. Nancy Makri. There, he developed real-time path-integral methods for studying the quantum dynamics of excitation-energy transfer in complex molecular aggregates, illustrating the ultrafast mechanism of photosynthetic light harvesting in purple bacteria. Sohang’s work was recognized with the 2024 Justin Jankunas Doctoral Dissertation Award in Chemical Physics from the American Physical Society.
From 2023 to 2026, Sohang was a Postdoctoral Research Scientist in Prof. Tim Berkelbach’s group at Columbia University, where he developed machine-learning approaches for representing charge-transfer states at electrochemical interfaces and efficient embedding methods for studying the vibrational dynamics of quantum materials. For his postdoctoral work, Sohang was awarded a 2025 Physical Chemistry Young Investigator Award by the American Chemical Society. Sohang joined the faculty at OSU in July, 2026.
Research Overview
We are a theoretical chemistry group developing numerical and mathematical tools to understand the coupled dynamics of electrons, atomic nuclei, spins, and electromagnetic fields at the crossroads of molecular and materials science. Our goal is to uncover microscopic mechanisms and design principles underlying next-generation optoelectronic materials, heterogeneous catalysts, and quantum information technologies. To this end, we develop state-of-the-art dynamics methods together with accurate many-body electronic-structure and machine-learning representations for excited states in condensed-phase systems.
Currently, we are investigating:
- Charge-transfer dynamics at electrochemical interfaces: Solid-liquid and solid-solid interfaces govern modern energy conversion, yet their microscopic charge-transfer mechanisms remain fundamentally unresolved. We develop machine-learning approaches to enable non-adiabatic charge-transfer simulations at electrochemical interfaces with near first-principles accuracy.
- Excitations in magnetic quantum materials: Coupling between electronic spins and lattice displacements governs the properties of candidate materials for quantum computing and sensing applications. We design quantum embedding techniques to describe finite-temperature relaxation pathways within the excitation manifolds of low-dimensional materials.
- First-principles condensed-phase spectroscopy: Time-resolved spectroscopy of biological and solid-state materials often reveals subtle environmental effects that critically shape reaction pathways. We develop first-principles quantum-classical methods to simulate ultrafast electronic and vibrational spectroscopy in complex condensed-phase environments.
Selected Publications
For a full list of publications, see our Google Scholar:
- 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).
- Diabatic States of Charge Transfer with Constrained Charge Equilibration, S. Kundu, H.-Z. Ye, and T.C. Berkelbach, J. Chem. Theory Comput. 21, 3545–3551 (2025).
- Reaction Rate Theory for Electric Field Catalysis in Solution, S. Kundu and T. C. Berkelbach, J. Am. Chem. Soc. 146, 26041–26047 (2024).
- 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).
- 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).
- Tight Inner Ring Architecture and Quantum Motion of Nuclei Enable Efficient Energy Transfer in Bacterial Light Harvesting, S. Kundu, R.Dani, and N. Makri, Science Advances, 8,eadd0023 (2022).
- Small Matrix Quantum Classical Path Integral, S. Kundu and N. Makri, J. Phys. Chem. Lett. 13, 3492-3498 (2022).
- 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).
- 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).
- Modular path integral for finite-temperature dynamics of extended systems with intramolecular vibrations, S. Kundu and N. Makri, J. Chem. Phys. 153, 044124 (2020)