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The Centre previously had 5 invited lectures by eminent Computational chemistry researchers from premier research institutes:

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1. Dr. Snehasis Daschakraborty, Assistant Professor, IIT Patna, H-Index = 15, Citations = 702, Postdoctoral Research (University of Colorado {https://www.youtube.com/watch?v=CaZl0iFJU-I}

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2. Prof. T. P. Radhakrishnan, Senior Professor, Hyderabad University, H-Index = 38, Citations = 5046, FNASc, FASc, FNA, Ph.D. (Princeton University), Postdoctoral Research, (University of Texas at El Paso), Academician-Fellow (Asia-Pacific Academy of Materials), [https://www.youtube.com/watch?v=5IWNLsntgSU]

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3. Dr. V. Ramanathan, Assistant Professor, IIT BHU, H-Index = 11, Citations = 529, Postdoctoral Research (University of Stuttgart, Germany) [https://www.youtube.com/watch?v=erKb3y71VN8]

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4. Prof. Kalidas Sen, Professor (Emeritus), Hyderabad University, H-Index = 42, Citations = 6024 F.A.Sc., F.N.A. Recipient of Humboldt, Commonwealth, Fulbright, and NSERC Canada Research Fellowship, DAAD Research Professorship, Indo-US Professor of Physics (American Physical Society), Visiting Fellowship (Office of Naval Research Laboratory, Washington). [https://www.youtube.com/watch?v=jkz_Hb99vEg]

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5. Dr. Ranganathan Subramanian, Associate Professor, IIT Patna, H-Index = 7, Citations = 550 Ph.D. (Wesleyan University), Postdoctoral Associate (University of Arizona), Postdoctoral Associate (Tulane University), Visiting Assistant Professor (New College of Florida)