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Multiscale Modelling in Energy and Catalysis (MMEC) Research Group



MMEC group at IITH uses quantum mechanical ab-initio density functional theory (DFT) simulations for the rational design of heterogenous catalysts used for the sustainable production of fuels, materials and chemicals. The ab-initio calculations provides a mechanistic insight of the reaction which helps in engineering the catalyst.
"Understanding and designing the atomic scale catalyst features which govern molecular transformation for a wide range of applications"


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