We use numerically exact, fully quantum mechanical real-time path integral methods to investigate delicate quantum coherence effects in large molecular aggregates and condensed phase processes.

Work supported by the NSF Center for Synthesizing Quantum Coherence:

• Franck-Condon and Herzberg-Teller interference in molecular spectra
• Exciton dynamics and vibronic effects in cofacial porphyrin dimers
• Quantum coherence in exciton-vibration dynamics
• Coherence of interacting spins coupled to dissipative phonon environments

Publications:

1. 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 (in press).
2. 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. Amer. Chem. Soc. (in press).
3. S. Kundu and N. Makri, Intramolecular vibrations in excitation energy transfer: Insights from Real-Time Path Integral Calculations, Annu. Rev. Phys. Chem. 73, 349-375 (2022).
4. R. Dani and N. Makri, Quantum quench and coherent–incoherent dynamics of Ising chains interacting with dissipative baths, J. Chem. Phys. 155, 234705 (2021).
5. 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).
6. S. Chatterjee and N. Makri, “Density matrix and purity evolution in dissipative two-level systems: I. Theory and path integral results for tunneling dynamics”, Phys. Chem. Chem. Phys. 23, 5113-5124 (2021).
7. S Chatterjee and N Makri, “Recovery of Purity in Dissipative Tunneling Dynamics”, J. Phys. Chem. Lett. 11, 8592-8596 (2020).