Properties of materials or interesting phenomena associated with them depends on their structure that determines how the electrons in the system interact among themselves and with the lattice vibrations (phonons). In our group we are interested in understanding the novel physics and chemistry of materials using computational tools that span across different length and time scales. In particular, we try to achieve the following goals: (a) understand aspects of chemical bonding and microscopic couplings that are essential to the specific properties of materials, (b) obtain information about the atomistic structure and electronic states which are often hard and sometimes inaccessible to experiments and (c) design new materials and/or modify existing materials to yield materials with desired properties. We are primarily interested in materials with applications in catalysis, photovoltaics, thermoelectrics, etc. Although we are primarily a computational group, we collaborate with experimental groups both @ IISER Pune and outside.