Skip Ribbon Commands
Skip to main content
Computational​ Nanomaterial and Composite Research- CNCR


Computational 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. 


Research Areas

  • 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 capturing Compounds

  • Combined Quantum/Classical Simulations of the Mechanism of Enzymes in Oxidative Pentose Phosphate Pathway

  • Electrochemical, spectroscopic 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 their complexes.

  • Theoretical Studies on the Carcinogenic Activity of Organic Compounds and their interactions with DNA base pairs .

  • 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


Annotation 2020-01-16 153420.jpg