Theoretical and Computational Research Group

RESEARCH INTEREST

Theoretical Study of  Biological and Toxic compounds

Development of methodology to study van der Waals complexes.

Reaction mechanism to detoxify model Nerve agents in gas phase and on surface.

Hydrogen storage materials.

Chemical Vapor Deposition (CVD) from single source precursor.

Clusters and Catalytic oxidation on oxide clusters.

Controlling agostic phenomena by substitution and orientation

Structure and reactivity of Endohedral Metallofullerens (EMFs)

Binding interaction of metal ions with artificial amino acids

Superhalogen & Superalkali