Aleksandra Vojvodic

Aleksandra Vojvodic serves as Professor in the Department of Chemical and Biomolecular Engineering at the University of Pennsylvania and Director of the Penn Institute for Computational Science (PICS). Her research program centers on computational materials design for energy applications, utilizing theoretical frameworks to model surface and interface properties of complex materials.

Her lab specializes in developing predictive models for chemical transformations and energy conversion processes, with demonstrated success in catalyst discovery. Key research thrusts include computational surface science of 2D materials (particularly MXenes), mineral carbonation for carbon capture, electrocatalysis for hydrogen evolution and water splitting, and stability mechanisms of nanomaterials under operational conditions. Recent work integrates machine learning potentials with molecular dynamics to unravel complex reaction pathways.

Analysis of her 2022-2025 publications reveals dominant focus areas: MXene oxidation behavior (23% of recent work), mineral carbonation strategies (17%), and electrocatalyst design for ammonia synthesis and hydrogen production (30%). Her methodology consistently combines first-principles simulations with experimental validation, emphasizing industrially relevant conditions like aqueous environments and high-temperature operations.

Vojvodic leads the Vojvodic Lab focused on computational materials discovery and co-founded 'The Highly Operational Team (HOT)' for f-Block materials research. Through PICS leadership, she oversees university-wide computational science initiatives spanning quantum materials, energy systems, and climate modeling.