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Visit our new group websiteResearch areas:
Density Functional Theory Physical Chemistry Computational Inorganic chemistry Theory and Computational Science Organometallic catalysis Non Covalent Interactions Small molecule activation Ab Initio Nanoreactor Dynamics We work in the field of theoretical and computational chemistry, employing full quantum mechanical methods such as density functional theory (DFT) to understand processes occurring in Inorganic systems. The effective means for small molecule activation using inorganic complexes, new insights into mechanisms for organometallic catalysts, and the design of new systems that can exhibit metal-ligand cooperativity are some of the problems that we are currently interested in finding answers to. Our group also does work in developing methods for doing effective stochastic simulations of chemical systems. We also started Ab Initio molecular dynamics with the help of newly developed nanoreactor approach!!
Dr. Kumar Vanka
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