Nanomaterial and Composite Research group is working on development of
computational approaches to the prediction of material properties in
collaboration with experimental researchers in advanced laboratories.
Adsorption and dissociation of
H2O on the surface of N-functionalized Carbon Nanotubes
Amputation of azo-dye from
wastewater by adsorption on the surface of Graphene-oxide Nano sheets -
Experimental and Computational approaches
Benchmark studies on Carbon
nanotube conjugates with Graphene composites
Computational modeling and simulaton of Carbon capture by Carbon
Simulations of the Mechanism of Enzymes in Oxidative Pentose Phosphate Pathway
and computational investigations of Drug-DNA complexes in the absence and
presence of antioxidants..
Interaction studies of anticancer
drugs with DNA and enzymes involves in DNA replication using molecular and
cellular level methods.
Density Functional theory studies
on geometry and electronic properties of anticancer drugs, DNA base pairs and
Theoretical Studies on the
Carcinogenic Activity of Organic Compounds and their interactions with DNA base
Interaction of Antihypertensive
drugs with NSAID’s using computational techniques.
Experimental and theoretical
studies of Nanomaterials.
Modeling and simulation of Carbon
capture by Carbon capturing compounds