Research Area

Theoretical & Computational Chemical Physics

• Dynamics of Barrierless Reactions.
• Multi-state Problems in Quantum Mechanics.
• Effective Spectroscopic Hamiltonian.
• Buckled Nano-Rod: A Two State System.
• Proton Tunneling through aromatic/anti-aromatic ring - Two State Problem.
• Understanding Mechanism of Opening and Closing of Loop of a Long Polymer Chain.

Research Interests

We have been interested in understanding chemical phenomena theoretically. Our research interests have been very diverse and include quantum chemical calculations, chemical reaction dynamics, electron transfer reactions, dynamics of polymers, dynamics of nano-devices, chaos in molecular systems and biophysics.

For example, the standard model for irreversible chemical reactions in solution would be a particle executing a one-dimensional random walk on a harmonic potential, in the presence of a point sink. An exact analytical time domain solution to this model was proposed by us. This has been an unsolved problem for a long time. Furthermore, non-adiabatic transition due to potential curve crossing is one of the most important mechanisms to effectively induce electronic transitions in collisions. We consider two curves crossing each other where there is a point-like coupling between two curves. The exact solution of this model was also proposed by our group.

Additionally, understanding the kinetics of loop formation of long chain polymer molecules has been an interesting research field. In our model, the dynamics of end-to-end distance is mathematically represented by an equation for random walking under harmonic potential, and we have successfully incorporated the effect of all other chemical reactions involving either one or both end-groups on the rate of end-to-end loop formation.

Representative Publications

• Propagator calculations for time dependent Dirac delta potentials and corresponding two state models, S. Mudra* & A. Chakraborty, Phys. Lett. A, 2021, 418, 127725.
• Rattling motion of proton through five membered aromatic ring systems. S. Chamoli* & A. Chakraborty, Comput. Theor. Chem., 2020, 1183, 112825.
• Understanding the reversible looping kinetics of a long chain polymer molecule in solution with Dirac Delta coupling. M. Ganguly* & A. Chakraborty, Physica A, 2019, 536, 122509.
• Buckled Nanorod - Dynamics of a two state system treated with an exact Hamiltonian. J. Dehning* & A. Chakraborty, Chem. Phys. Lett., 2015, 636, 193.
• Barrierless electronic relaxation in solution: An analytically solvable model. A. Chakraborty*, J. Chem. Phys., 2013, 139, 094101.

Recent Publications

• Odor Classification: Exploring Feature Performance and Imbalanced Data Learning Techniques, D. Ameta*, L. Behera, A. Chakraborty, T. Sandhan, S. Kumar, R. Mishra, PLOS One (accepted) (2025).
• Encapsulation effects on the structure and stability of O3, SO2, S2O, and S3 in C60, C70, and C80 fullerenes. V. Sharma*, V. Nagpal, A. Chakraborty, Computational and Theoretical Chemistry, 1245, 115096 (2025).
• Predicting odor from vibrational spectra: a data driven approach. D. Ameta*, L. Behera, A. Chakraborty & T. Sandhan, Scientific Reports, 14, 20321 (2024).
• Soliton solutions for a quantum particle in one-dimensional boxes, A. Jangid*, P. Devi, H. Soni & A. Chakraborty, International Journal of Theoretical Physics, 63, 54 (2024).
• Exploring the impact of a Moving Sink in a Reaction-Diffusion System: Exact Dynamics for Two Simple Potentials, C. Samanta*, A. Chakraborty, Pramana - Journal of Physics, 97, 1 (2023).
• Exact Diffusion-Reaction Dynamics for Two Different Confined Potentials in the Presence of a Perfect Trap, C. Samanta*, A. Chakraborty, Pramana - Journal of Physics, 98, 1 (2023).