Research Interests
Our research group has been involved in various interdisciplinary areas of theoretical and computational chemistry. Among them is the study of the electron molecule scattering off DNA subunits for electron attachment induced by low-energy electrons (LEE). In this area, we explore the electronic structure theory, the dynamical content of DNA strand breaks, and the effect of substituents. To carry out semiclassical and classical dynamics simulations to investigate the photophysical properties, the adiabatic and non-adiabatic excited state dynamics of naturally occurring chromophores and biologically relevant compounds are another research area. Further, we explore the noncovalent interactions for detecting and encapsulating natural hazards such as resorcinol, polycyclic aromatic hydrocarbons, arsenic, and phosphate anions following host-guest chemistry. In the area of metal chemistry, our group mainly involves the study of transition metal-based complexes and heavy lanthanide elements for the application of water oxidation and bio-imaging of the human brain. Along the line, we also work on designing the single-molecule magnet (SMM) for use in electronic devices for enhanced efficiency. In addition, we are developing a model to provide the efficiency of transition metal molecular catalysts, which will help to delineate a more efficient catalytic system. Our group is also working on sensors that explore various 2D materials that show efficient sensing and device applications and study the catalytic conversion of gaseous pollutants into some environmentally benign compounds. Furthermore, our research group also explores the environmental perspective of chlorofluorocarbon (CFC) alternatives and volatile organic compounds (VOCs).