banshirkm12@gmail.com
Senior Project Scientist (June 2026 - Present)
Research Area Next-Generation Reactive Force Fields for High-Energy Materials Using Machine Learning Methods.
Area of Interest Computational Chemistry & Materials Science; Water-Mediated Dynamics & Chemical Reactivity; Machine Learning for Spectroscopy; Machine Learning–Based Reactive Interatomic Potentials for High-Energy Materials & Rare Events; Nanoconfined Systems for Energy Storage, Catalysis & Biomolecular Functions.
Expertise Molecular Dynamics & Free-Energy Sampling (GROMACS, LAMMPS, AMBER, CP2K, CPMD, PLUMED); Quantum Chemistry & Density Functional Theory (Gaussian, ORCA, VASP); Machine Learning Potentials & Property Prediction (MLIPs, Tensorial Predictions, Bayesian Optimization); High-Performance Computing (Linux Clusters, MPI, GPUs, SLURM); Scientific Programming (Fortran, Python, MATLAB, Bash); Molecular Visualization & Computational Modeling (VMD, PyMOL, VESTA, ASE, GaussView).