CV

Education

Ph.D. (Jan, 2019 - Jan, 2025) in Computational Modeling and Simulation, Centre for Computational and Data Sciences, IIT Kharagpur, West Bengal, India
- Thesis Title: Mechanistic Insights into Supramolecular Polymerization: Non-covalent Interactions, Solvent Influence, and Impact of Moiety.
M.Sc. (2014 - 2016) in Mathematics, Pondicherry University, Puducherry, India
- Courses: Linear Algebra, Real Analysis, Numerical Methods, Differential Equations, Fluid Mechanics, Integral Transforms, Graph Theory
B.Sc.(Honours) (2009 - 2012) in Mathematics, Bankura Sammilani College, The University of Burdwan, West Bengal, India

April, 2026 - Present: Institute PostDoctoral Fellow, IIT Kanpur
- Project: Computational Investigation of MOF as inhibitor in Ice Recrystallization
- Mentor: Prof. Jayant Kumar Singh, Department of Chemical Engineering, IIT Kanpur
Jan, 2026 - Mar, 2026: Project PostDoctoral Fellow, IIT Kanpur
- Project: Computational Investigation of MOF as inhibitor in Ice Recrystallization
- Mentor: Prof. Jayant Kumar Singh, Department of Chemical Engineering, IIT Kanpur
Jan, 2025 - Dec, 2025: Research Associate at Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
- Project: Data-science Approach in Atmospheric Water Harvesting Through Porous Materials.
- Mentor: Prof. Balasubramanian Sundaram, Chemistry and Physics of Materials Unit, JNCASR, Bengalore

Classical molecular dynamics (MD), Ab Initio Molecular Dynamics, Monte Carlo (MC) simulations
Data-science techniques
Machine-learning potential
Enhanced sampling techniques: Umbrella sampling, Metadynamics, Replica exchange
Markov state modeling (MSM)
Electronic structure calculations

Programming: FORTRAN, Python, Bash Scripting
Packages
- MD & MC: GROMACS, LAMMPS, RASPA
- DFT: GAUSSIAN, CP2K, DFTB+, xTB
- MSM: PyEMMA, Deeptime
- Others: PLUMED, MDAnalysis, VMD, AmberTools, GAUSSVIEW
High Performance Computing (HPC)
- Linux/Unix
- Practical experience in installing and troubleshooting computational software on clusters