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I. Development of Theoretical Tools: My group is currently focused on building efficient tools for simulating large-scale catalytic systems and modelling of chemical reactions. Our development work includes designing massively parallel QM/MM code for modelling chemical reactions in zeolites, simula-tion of metal-organic-frameworks, polymer-composites etc. A new extended Lagrangian approach has been employed to incorporate polarized force-fields within QM/MM, and thus to treat the polarization of MM ions "on-the-fly". Further development of metadynamics techniques for efficient sampling of chemical reactions in condensed matter system is also a major focus of our research.
II. Energy: We are interested in computational design of new catalysts for efficient water splitting reactions. In particular, we study Rh/Al2O3 based catalysis for hydrogen evolution from water, and water splitting reactions using Rh/TaON.
III. Health Care: In order to tailor antibiotics with enhanced activity, we are working towards obtaining the molecular details of antibiotic resistance by nosocomial superbugs, including those with the New Delhi Metallobetalactamase (NDM). By analysing the molecular mechanism of resistance, we hope to come up with novel inhibitors through a bottom-to-top strategy.
IV. Tailored Materials for Advanced Aerospace Applications: In collaboration with the Boeing Company we are trying to understand the thermo-oxidative stability of various polymer materials when exposed to high temperature. Molecular details of thermo - oxidative reactions are modelled using quantum mechanical calculations, and the reaction kinetics is obtained by micro-kinetic modelling. Through multi-scale modelling, our aim is to come up with novel polymers with a better thermo-oxidative stability and high glass transition temperature.
V. Rhn/Y-zeolite Catalysis: Here we explore the molecular details of the hydrogenation reactions of olefins using Rh/Y-zeolite. Dependence of cluster size and partial pressure of hydrogen on the product distribution is studied by the newly developed QM/MM tools.
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