Rate My Professor Ekaterina Pas

Ekaterina Pas is Professor in the School of Chemistry and Associate Dean (Research) in the Faculty of Science at Monash University. She earned a BSc in Chemistry in 1998 and MSc in Theoretical Chemistry in 2000 from the Higher Chemistry College affiliated with the Russian Academy of Sciences. In 2004, she obtained her PhD (Dr. rer. nat.) in Theoretical Chemistry from the University of Münster, Germany, under Prof. Stefan Grimme. She held postdoctoral positions at the Australian National University with Dr. Michelle Coote (2004-2006) and Monash University with Prof. Doug MacFarlane (2006-2007), before joining Monash as Lecturer (Level B) in 2007. Progressing to Senior Lecturer (Level C) and ARC Future Fellow (2011-2015), Associate Professor (Level D) in 2016, and Professor, she established the Monash Computational Chemistry Group with support from ARC Postdoctoral Fellowship and Future Fellowship. Awards include RACI Physical Chemistry Division Lectureship (2011), Fellow of the Royal Australian Chemical Institute (2017), Victorian RACI Supervisor of the Year (2020), and appointment to the ARC College of Experts (2020). In 2019, she was listed among the top 100,000 researchers worldwide. She also received Visiting Scholar Awards in 2015 and 2016.

Pas's research develops cost-effective quantum chemical methods for intermolecular interactions and chemical reactions in condensed systems such as ionic liquids, molecular crystals, and solvents. It addresses prediction of thermodynamic and transport properties including melting points, lattice energies, conductivity, viscosity, solvation mechanisms, solubility, and redox potentials. Studies cover kinetics and thermodynamics of reactions like radical polymerization and CO2 absorption in ionic media, with applications to green technologies including radical organic batteries, adhesive coatings, and electrode materials. Methods involve large-scale ab initio calculations, molecular dynamics simulations, and machine learning, coded for massively parallel computers. As Chief Investigator on ARC projects, such as the 2026 Discovery Project on digitally-guided catalytic strategies for complex molecule synthesis ($1,205,442), her work advances sustainable energy and materials. Key publications: "Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning" (Journal of Chemical Theory and Computation, 2023), "Appropriate clusterset selection for the prediction of thermodynamic properties of liquid water with QCE theory" (Physical Chemistry Chemical Physics, 2023), "Structural elucidation of polydopamine facilitated by ionic liquid solvation" (Physical Chemistry Chemical Physics, 2023). She teaches computational chemistry, supervises PhD students, and advances gender equity, increasing female professors in Monash School of Chemistry from zero to five.