Regular biography
Rustam Z. Khaliullin is an Associate Professor in the Department of Chemistry at McGill University. His research focuses on theoretical and computational science, particularly in the development of quantum chemistry methods and their application to chemical and materials science problems. His work involves the creation of efficient computational tools for simulating complex systems and the study of molecular interactions and hydrogen bonding. Khaliullin is a regular contributor to Q-Chem and CP2K software packages, promoting scientific computing through open-access tools. He teaches CHEM 505, a course on computational methods for chemistry and materials science.
Scholar-generated biography
Rustam Zakaria Khaliullin is a researcher at McGill University specializing in electronic structure theory, molecular dynamics, and artificial intelligence in chemistry and materials. His work focuses on developing and applying computational methods to understand chemical systems, including molecular interactions, phase transitions, and electronic properties. Khaliullin's research includes the use of quantum chemistry software packages like Q-Chem and CP2K, as well as neural-network potentials for accurate energy surface modeling. His studies span a wide range of topics, from the behavior of water and hydrogen bonding to the oxidation mechanisms of methanol and the properties of transition metal-alkane interactions.