Konstantinos Vogiatzis

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Associate Professor

University of Tennessee

United States

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Konstantinos Vogiatzis is an Associate Professor at the University of Tennessee, USA. His research focuses on thermodynamics, molecular interactions, and computational chemistry, as evidenced by his recent publications on topics such as CO2 prediction in polymers, stereoselective epoxidation, and in silico screening for carbon capture applications. His work also explores ligand design and the electronic structure of metal complexes in catalytic processes.

Recent Grants

Grant: Close

CAS: Chiral Epoxidation and Oxaziridination Catalysis with First-row Transition Metals

Open Date: 2022-06-01

Close Date: 2025-05-31

Grant: Open

CAREER: CAS-Climate: Data-driven Coupled-Cluster for Biomimetic CO2 Capture

Open Date: 2022-02-01

Close Date: 2027-01-31

Grant: Close

D3SC: In Silico Design of Molecular Catalysts for C-H Functionalization via Machine Learning Algorithms

Open Date: 2018-08-01

Close Date: 2021-07-31

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2023

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2022

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University of Cincinnati

UNITED STATES

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Konstantinos Vogiatzis

Research Interests

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About

Recent Grants

Articles (20)

Thermodynamic Labeling Enables CO2 Prediction in Polymers of Intrinsic Microporosity under Small Data Constraints

Stereoselective Epoxidation of Unfunctionalized Aliphatic Alkenes with a Macrocyclic Tetra-NHC Iron(II) Catalyst

Transferability Across Different Molecular Systems and Levels of Theory with the Data-Driven Coupled-Cluster Scheme

Cover Feature: In Silico Screening of CO2‐Dipeptide Interactions for Bioinspired Carbon Capture (ChemPhysChem 4/2025)

In Silico Screening of CO2‐Dipeptide Interactions for Bioinspired Carbon Capture

Design of CO2-philic molecular units with large language models

Ligand design for 227Ac extraction by active learning and molecular topology

Electronic Structure and Ligand Effects on the Activation and Cleavage of N2 on a Molybdenum Center

Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry

Measuring the Magnetic Anisotropy of Metal–Metal Multiple Bonds: The Importance of Correcting for Ligand Effects

Polymer graph neural networks for multitask property learning

Synthesis and Characterization of Chelating Alkyl-borohydride Complexes of Thorium and Uranium: Th(CH2NMe2BH3)4 and U(CH2NMe2BH3)4

Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory

Theoretical Investigation of Actinide Ligation in Aqueous and Organic Phase for Nuclear Waste Treatment

Accurate Interaction Energies of CO2 with the 20 Naturally Occurring Amino Acids

Computational investigation of functionalized carbenes on dinitrogen activation

Data-driven ligand field exploration of Fe(iv)–oxo sites for C–H activation

Electrocatalytic Hydrogen Evolution Using A Molecular Antimony Complex under Aqueous Conditions: An Experimental and Computational Study on Main‐Group Element Catalysis

Vinyl-Addition Fluoroalkoxysilyl-Substituted Polynorbornene Membranes for CO2/CH4 Separation

A PEGylated Tin Porphyrin Complex for Electrocatalytic Proton Reduction: Mechanistic Insights into Main‐Group‐Element Catalysis

Collaborators (5)

Vasileios Maroulas

Manolis Doxastakis

Brian Long

Evangelos Miliordos

Soumalya Sinha

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