- Theoretical/computational nanotechnology and design of nano-devices
We study electronic structure of molecules and nanostructures like quantum-dots, nanorods, nano-sheets using theoretical methods. We model electronic transport in molecules and clusters in metal-molecule-metal based two-probe setups. Electronic effects of molecular aggregation or encapsulation are also studied.
- Nano-structures for water remediation & mineral formation
The research involves theoretical modelling of nanostructures relevant for decontamination of water from toxic ions like Arsenic. Ion adsorption, ion-recognition on specially designed nanostructures are theoretically studied. Formation of specific minerals are modelled employing a`bottom-up' approach starting from respective nucleation clusters.
- Ab-initio electronic structure studies of fluxional molecules and chemisorption
We theoretically model fluxional molecules and their adsorption on metal surfaces.