In Janjua research group, the accurate modeling of organic, inorganic-organic hybrid materials and logical predictions by virtual high-throughput screening are carried out. The choices that influence decisions at each stage of the computation are investigated, including an in-depth discussion of the generation of molecular libraries. Furthermore, Janjua lab activities advice on the suitability of nonlinear optical compounds, solar cells, nanomaterials, analysis, and visualization of data on the basis of extensive experience and research output. A comprehensive treatment of nonlinear optics emphasizing physical concepts and the relationship between theory and experiment are performed. The computational part of Janjua lab contributes to a fundamental understanding of the electronic structure and properties of nonlinear optical materials that are being considered in the design of electro optics. In order to optimize the functionality of these materials it is essential to develop a theoretical understanding of their physical characteristics. Moreover, synthesis and applications of superlight materials, metal oxide nanomaterials, graphene metal hybrid/composites materials are also synthesized and characterized.
Briefly, in silico modeling through various theoretical approaches, molecular mechanics, DFT/TDDFT and ab initio simulations are applied to explore problems at the interface of quantum and statistical mechanics, including structure-property relationship, theories of bonding, the interplay between structure and derivatization, systems with multiple time and length-scales, and quantum mechanical effects. Particular current interests include electron charge transfer in compounds and materials.
