Sponsored by Software for Chemistry & Material B.V.
The Tom Ziegler Award is presented in honour of Prof. Tom Ziegler (1945-2015) to a scientist residing in Canada who has made an outstanding early-career contribution to theoretical and/or computational chemistry.
The 2026 awards are now open for submission.
Nominate yourself or a colleague deserving of recognition.
Press release: Award winners will be recognized at the x2026 Conference.
View the Terms of Reference and list of Past Winners
The 2025 winner of the Tom Ziegler Award is:
Rustam Zakaria Khaliullin, MCIC
McGill University
Rustam Zakaria Khaliullin is an Associate Professor at McGill University, whose research combines computational quantum chemistry methods with machine-learning methods for data-driven modeling of molecules, materials, and chemical processes.
Rustam’s expertise in these fields has been developed at the forefront of scientific research. During his PhD work with Martin Head-Gordon at UC Berkeley, he developed electronic structure decomposition methods to analyze bonding between molecules. Rustam’s simulations of phase transitions, performed with novel machine-learning methods while working as a postdoc with Michele Parrinello at ETH Zürich, have led to the explosion of interest in this modeling technique. During his research, which was supported by two Advanced Researcher grants from the Swiss National Science Foundation, Rustam gained experience in high-performance computing through the development of localized-electron methods for CP2K.
Rustam’s notable research achievements at McGill include: (i) developing low-cost ab initio molecular dynamics for modeling nanoscale molecular systems, (ii) introducing variable-metric methods to electronic structure theory, (iii) unraveling electronic structure origins of remarkable properties of liquid water, (iv) revealing mechanisms of green organic reactions and designing materials for clean energy applications, (v) solving a problem of the variational optimization of strictly localized orbitals, and (vi) promoting scientific computing by implementing new methods in freely distributed CP2K software.