AMC is offering a Seminar Series on Atomistic Modeling this summer semester!
Prof. Konstantinos Vogiatzis from the Department of Chemistry, University of Tennessee, Knoxville, USA, is the second speaker of this lecture series. He will talk about “Ligand Topology as a Tool for Molecular Discovery and Catalyst Optimization”.
Date: April 24, 2025, 10:15 am
Location: MIBE Lecture Hall
Abstract:
High-valent metal-oxo species have attracted considerable interest due to their catalytic role in oxygenation reactions as active intermediates for C-H functionalization. Computational studies provide a fundamental understanding of the electronic effects that control the reactivity of the Fe(IV)-oxo species, but also provide directions for the synthesis of the next generation of catalytic complexes and materials. [1] We have developed a computational procedure that combines quantum chemistry with machine learning for the accurate and reliable examination of thousands of coordination environments of Fe(IV)-oxo sites. Our methodology utilizes a novel molecular fingerprinting method based on persistent homology, an applied branch of topology, that can encode the geometric and electronic structure together with molecular topology. [2] The new model is trained on accurate DFT data from a few hundred of Fe(IV)-oxo complexes and is capable of providing reliable information for thousands of complexes, while it gives insights on the properties that enhance the C-H activation step. [3] These new insights aid to the construction of a theoretical framework for the design of novel catalysts for energetically less demanding industrial processes, such as the oxyfunctionalization of natural gas. Extension of the proposed methodology on ligand design for rare earth capture [4] and drug design will also be discussed.
Speakers bio:
Dr. Konstantinos “Kostas” Vogiatzis completed his bachelor’s degree in chemistry at the University of Athens, Greece, in 2006. In 2008, he obtained his MSc in Applied Molecular Spectroscopy from the University of Crete, Greece, and he received his Ph.D. in 2012 from the Karlsruhe Institute of Technology, Germany. After an eight-month post-doctoral appointment at the Institute of Nanotechnology at the Karlsruhe Institute of Technology, he moved in 2014 at the University of Minnesota, where he performed post-doctoral research at the group of Prof. Laura Gagliardi. In 2016, Dr. Vogiatzis joined the University of Tennessee, Knoxville, as an Assistant Professor of theoretical and computational chemistry and in 2021 he was early tenured and promoted to Associate Professor. Since 2018, he has also been faculty of the Bredesen Center of the University of Tennessee.
[1] K. D. Vogiatzis, M. V. Polynski, J. K. Kirkland, J. Townsend, A. Hashemi, C. Liu, E. A. Pidko, Chem. Rev., 2019, 119, 2453.
[2] J. Townsend, C. P. Micucci, J. H. Hymel, V. Maroulas, K. D. Vogiatzis, Nat. Commun., 2020, 11, 3230.
[3] G. M. Jones, B. A. Smith, J. K. Kirkland, K. D. Vogiatzis, Inorg. Chem. Front., 2023, 10, 1062.
[4] J. A. Laub, K. D. Vogiatzis, Digit. Discov., 2025, Accepted.