Rate My Professor Ganna Gryn'ova

Ganna (Anya) Gryn’ova is an Associate Professor of Computational Chemistry at the School of Chemistry, University of Birmingham, where she leads the Computational Carbon Chemistry (CCC) group as a Birmingham Fellow. Originally from Ukraine, she earned her Bachelor of Science and Master of Science in chemistry summa cum laude from Oles Honchar Dnipro National University in 2008 and 2009, respectively. She obtained her PhD in computational chemistry from the Australian National University in 2014, with her doctoral thesis receiving the IUPAC-Solvay International Award for Young Chemists for one of the five most outstanding PhD theses in the chemical sciences worldwide. Following her doctorate, Gryn’ova served as a postdoctoral research fellow at the Australian National University and then at École Polytechnique Fédérale de Lausanne, where she won the Marie Skłodowska-Curie Actions individual fellowship in 2016. In 2019, she launched her independent career as junior group leader of the CCC group at the Heidelberg Institute for Theoretical Studies and the Interdisciplinary Center for Scientific Computing at Heidelberg University. She secured the prestigious ERC Starting Grant in 2021 for her project “PATTERNCHEM: Shape and Topology as Descriptors of Chemical and Physical Properties in Functional Organic Materials,” and served as principal investigator in the Collaborative Research Centre SFB1249 “N-Heteropolycycles as Functional Materials” and the SIMPLAIX strategic research initiative.

Gryn’ova’s research integrates computational chemistry, physics, materials science, and chemical machine learning to explore and design functional organic molecules and hybrid materials for catalysis, sensing, drug delivery, environmental remediation, and related applications. The CCC group particularly investigates graphene-based materials, covalent-organic frameworks, and hyperbranched polymers in contexts such as capture, storage, transport, and catalytic transformation of therapeutic molecules and pollutants, while establishing the role of topology in materials chemistry and developing explainable AI tools for chemical space exploration. Representative publications include “Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions” (J. Chem. Phys., 2023), “Metal-Free Molecular Catalysts for Oxygen Reduction Reaction: Electron Affinity as Activity Descriptor” (J. Phys. Chem. Lett., 2023), and “Locating Guest Molecules inside Metal-Organic Framework Pores: a Multilevel Computational Approach” (J. Phys. Chem. C, 2023). Additional honors encompass the APS Reviewer Excellence 2025 Award, and she holds editorial positions on the boards of PRX Intelligence and npj Computational Materials. In April 2024, she relocated to the United Kingdom as a tenured Associate Professor at the University of Birmingham.