Computational investigation of functionalized carbenes on dinitrogen activation. - Justin K. Kirkland; Sophia K. Johnson; Konstantinos D. Vogiatzis (J. Comput. Chem., 2023)

Augmenting MACCS Keys with Persistent Homology Fingerprints for Protein-Ligand Binding Classification. - Johnathan W. Campbell; Konstantinos D. Vogiatzis (J. Chem. Inf. Model., 2025)