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Computational​ Nanomaterial and Composite Research- CNCR

About

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. 

Faculty

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


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