Rate My Professor Zsuzsanna Koczor-Benda

Dr. Zsuzsanna Koczor-Benda serves as an Assistant Professor and UKRI Future Leaders Fellow in Computational and Theoretical Chemistry at the University of Warwick's Department of Chemistry. She commenced her tenure at Warwick in 2023 as a Postdoctoral Research Fellow with Prof. Reinhard Maurer, assuming her current dual roles from 2025. Her earlier postdoctoral appointments include positions with Prof. Edina Rosta at University College London (2020–2023) and King's College London (2019–2020). Koczor-Benda completed her PhD in Theoretical Chemistry at Ludwig Maximilian University of Munich in 2019 under the supervision of Prof. Thomas-Christian Jagau. She earned her MSc in Chemistry in 2015 and BSc in Chemistry in 2013 from Eötvös Loránd University, Budapest, Hungary, conducting research with Prof. Péter G. Szalay and Dr. András Stirling during her graduate and undergraduate studies.

Koczor-Benda's research centers on AI-driven molecular simulation and design, developing machine learning-accelerated electronic structure methods to model molecule-metal interfaces, focusing on charge transfer, catalysis, optical and vibrational excitations. She investigates spectroscopy for nanoplasmonic applications, including terahertz/infrared absorption, Raman scattering, and sum-frequency generation, and creates online tools like the Molecular Vibration Explorer database. Her group is part of the Warwick Computational and Theoretical Chemistry initiative. Notable publications encompass "Structural bias in three-dimensional autoregressive generative machine learning of organic molecules" (Journal of Chemical Information and Modeling, 2025), "Generative design of functional organic molecules for terahertz radiation detection" (Digital Discovery, 2025), "Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method" (The Journal of Physical Chemistry Letters, 2023), "Detecting Mid-Infrared Light by Molecular Frequency Upconversion with Dual-Wavelength Hybrid Nanoantennas" (Science, 2021), "Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package" (The Journal of Chemical Physics, 2021), "Breaking the Selection Rules of Spin-Forbidden Molecular Absorption in Plasmonic Nanocavities" (ACS Photonics, 2020), and earlier works on exceptional points, temporary anions, and excited states of DNA building blocks (2017–2018). With contributions to high-impact journals and software advancements, her work significantly influences quantum chemistry and optoelectronics.