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Vogiatzis Group

Welcome to Vogiatzis Group. Our research focuses on the development of computational methods based on electronic structure theory and artificial intelligence for describing chemical systems relevant to clean, green technologies. We are particularly interested in new methods for non-covalent interactions and bond-breaking reactions of small molecules with transition metals. Our overall objectives are to elucidate the fundamental physical principles underlying the sorption and catalytic properties of molecules and materials, as well as to assist in the interpretation of experimental data.

Group News

    • 01/22/2024 – Four graduate students have joined our group this Spring. Esther, Brody, Mohamed and Utham, welcome to our team!

    • 09/18/2023 – We are excited to share that three former group members who graduated during the previous academic year have accepted new positions! Virginia White is now a staff scientist at the Y-12 National Security Complex, Brett Smith has been working as a post-doctoral research associate at Oak Ridge National Laboratory since January 2023, and more recently, Tobias Robertson accepted a position with SpaceX. Congratulations to all of you!!!

    • 05/14/2023 – The Vogiatzis group participated at the 51st Southeast Theoretical Chemistry Association (SETCA) meeting in Columbia, SC. Amarachi, Jacob, Jeffrey, Johnathan, Justin and Varuna presented posters, while Grier and Dr. Vogiatzis gave contributed and invited talks, respectively.

    • 05/10/2023 – Two graduate students from our group received departmental awards during Honors Day 2023. Amarachi Sylvanus received the Outstanding PhD Candidate Award and Grier Jones the Gleb Mamantov Graduate Chemistry Scholar award.

    • 04/02/2023 – Grier Jones won the NVIDIA GPU Award for Best GPU Poster at the ACS Spring 2023 National Meeting. Grier presented his current work on a hybrid TDA/GNN model for electron correlation. Well done, Grier!

    • 02/07/2023 – You can find here our code on the elimination of molecular duplicates with persistence homology, together with our molecular database of 181k Fe(IV)-oxo complexes. For more details, please check our recent publication accepted in the Inorganic Chemistry Frontiers journal.

    • 01/31/2023 – Three graduate students have joined our group this Spring. Shahzad, Somon, and Thomas, welcome to our team!

    • 01/12/2022 – Dr. Vogiatzis has received the 2022 NSF CAREER award. For more information, please visit our department’s webpage.


    • 08/01/2021 – Our undergraduate student Katelyn Laughon has been accepted at the Graduate program of the chemistry department of Yale University. Good luck Katelyn in your new academic institution!



    • 04/20/2021 – We are looking for talented and motivated undergraduate students who would like to work in the field of quantum chemistry and/or data sciences during Summer 2021. If you are interested, please send your CV at


    • 04/19/2021 – In Fall 2021, Kostas will teach CHEM420: Special Topics in Chemistry: Machine Learning for Chemical Applications. More information is provided here.


    • 02/28/2021 – Kostas is one of the recipients of the American Chemical Society, Computers in Chemistry Division (ACS COMP) OpenEye Outstanding Junior Faculty Award for Spring 2021.


    • 02/24/2021 – You can now access our code on persistent images, the molecular representation developed by the Maroulas group (Department of Mathematics) and us for machine learning applications in chemistry. Kudos to Owen Queen and Aaron Stapleton, two amazing undergraduate students from the Maroulas group who created the webpage.


    • 02/22/2021 – Check our new video that nicely presents our graduate program. Apply now to the grad school of our department!
    • 06/28/2020 – Kostas has received the Ffrancon Williams Endowed Faculty Award from the Department of Chemistry of the University of Tennessee.


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