Computational Materials and Nanoscience Group
The main objective of our research is to understand and manipulate the properties of materials at nanoscale.

We use quantum mechanics based computational tools to study nanomaterails and nanostructures. Electronic structure calculations based on the Density Functional Theory (DFT) are carried out routinely to study and manipulate the unique properties of materials at nanoscale.

Computational Modeling of Nanoclusters and Nanoparticles:
Electronic Structure, magnetic, optical properties, and reactivity of nanoclusters, nanoparticles, and novel nanostructures; design of cluster-based novel-materials and nanostructures.
Nano-Bio Hybrid Systems:
Modeling the interaction of nanostructures and metal nanoparticles with DNA/RNA and other bio-molecules; and investigations of potential toxicity of nanoparticles.
Reactivity studies of molecules and clusters with metal, metal-oxide, and core-shell nanoparticles and metal oxide thin films focusing on catalysis at nanoscale.
These studies can provide interesting avenues leading to the prediction, design and development of tailor-made nanomaterials and nanostructures with novel applications.