Recently, Density Functional Theory (DFT) is widely used to study the molecules and materials. My presentation is about two important findings that we have made recently, the effect of different anchoring groups on adsorption of dye molecule on TiO2 surface, and the interaction of Zn with graphene. The first one is related with dye sensitized solar cell (DSSC) application. The anchoring group, carboxylic acid, alkoxysilyl and tropolone was substituted at the para position of azobenzene dye and the opto-electronic, dye/TiO2 interfacial charge transfer properties are studied for dye sensitized solar cell applications. The interaction of Zn and oxygen atoms with different configurations of graphene is studied and it is found that the presence of oxygen improves the interaction between Zn and graphene which plays an important role in determining the electronic properties of graphene.

Prof. K. Senthilkumar has joined as an Assistant professor at Department of physics, Bharathiar University, India since 2006. He did his PhD work at the same university, his studies focused on the "Quantum chemical studies on structure and conformational stability of some molecules". Later, he did his postdoc with Prof. Siebbeles, Delft University of Technology, Netherlands and Bristol University, UK. Prof. Senthilkumar's research interests are: (i) Molecular mechanics and dynamics calculations to study the structure, interactions and reaction mechanism (ii) Theoretical studies on charge transport and opto‐electronic properties of π-stacked  and conjugated organic systems (iii) Computational material science-applications includes biocompatibility, catalytic  activity, corrosion inhibition, opto‐electronic and solar cell materials . He has published 70+ peer reviewed papers (more than 1600 citations and h-index: 16) He is one of the developers of hybrid Quantum Mechanical and Molecular Mechanical (QM/MM) code called QoMMMa at Bristol University, Computational Chemistry Centre.