Physics motivated Force-field development
To account for nonbonded interactions capturing Lanthanum solvation during its separations we are developing a minimally-empirical tight-binding theory
Portfolio
Elucidating NHCs stability on Au surfaces
We are studying the source of improved stability of NHCs over thiols on gold surfaces 
Identifying key atomic interactions for redox separations
We carried out DFT (and ALMO-EDA) to study the enantioselectivity of chiral metallocenes molecules 
Investigating role of oxygen on improved alpha-MoC stability and activity
We used combination of DFT and ab initio thermodynamics to study the surface stability 
Identifying key surface characteristics during surface oxidation on beta-Mo2C
We found representative surface structures that describe charge transfer and onset of oxidation potential 
Finding the source of oxidation trends on WO3 surfaces for CH4 oxidation
Using a combination of DFT and electron-affinity arguments, we find the 
Used DFT trained neural network to study surface segregation on CuAgAu surfaces
We used about 4000 DFT energies to train a BNNP to accelerate Monte Carlo simulations
My Process engineer stint at Dr. Reddy’s, India
I was involved in scale-up for a drug-layering operation. I developed first-principles model accounting for various operating parameters
Undergraduate experience at IIT Bombay
I conceptualized, and established the experimental setup to synthesize AuAg nanoparticles and study the surface segregation