Physical and theoretical chemistry

Dr. Scott Hopkins' research interests lie at the intersection of chemistry and physics for charged molecules and clusters, where he applies experimental, theoretical, and machine-learning methods to deduce molecular properties.

Dr. Tong Leung's research is focused on developing a basic understanding of radiation-matter interactions for applications in the research and design of new molecular and nanoscale materials.

Dr. Marcel Nooijen carries out research in theoretical chemistry. His long-term goal is to develop accurate wave function based electronic structure methods that are applicable to general open-shell systems, in particular transition metal compounds. The electronic structure technique should be coupled to an efficient scheme to describe non-adiabatic nuclear dynamics such that one can make direct comparisons with experimental results. The ideal electronic structure methodology would be a local, multireference coupled cluster method, combined with an efficient explicit correlation (r12) technique, and including important relativistic effects. Nuclear dynamics would be based on vibronic model Hamiltonians obtained from a suitable diabatization of the electronic states.

Dr. Bill Power carries out research in physical chemistry. His research goals are to develop and apply methods to characterize and compare the structure of compounds using Nuclear Magnetic Resonance (NMR) spectroscopy.

Dr. Pierre-Nicholas Roy's research is aimed at the understanding of the dynamics of complex molecular systems. To this end, he is developing theoretical approaches and numerical algorithms for computer simulations. He is interested in various levels of theory from classical molecular dynamics and Monte Carlo approaches for the simulation of large biomolecular systems, to extreme quantum mechanical situations where both dispersion and quantum statistical effects have to be accounted for, such as in the case of quantum clusters and fluids. He is also developing semi-classical approaches for intermediate cases where a classical description fails but where an approximate quantum mechanical treatment is sufficient to capture the relevant phenomenology.

Dr. Germán Sciaini is a world expert in the field of ultrafast structural dynamics. His group at the University of Waterloo develops “atomic-level” cameras based on the use of ultrashort electron bursts. The main two directions in the group involve the determination of molecular structure and dynamics with atomic spatial resolution. He heads the Ultrafast Electron Imaging Lab, home of a time-resolved electron diffraction setup and an ultrafast high-resolution electron microscope.

Dr. Conrard G. Tetsassi Feugmo's research combines computational chemistry, physics, machine learning, and electrochemical science to accelerate the discovery and optimization of advanced energy materials. His lab develops physics-informed artificial intelligence models and multiscale “digital twins” that connect atomic-scale processes to the performance of batteries, fuel cells, nuclear energy systems, and other electrochemical technologies. A central focus of his work is embedding fundamental physical laws into machine learning frameworks to better understand how materials behave, degrade, and fail under demanding conditions. By integrating simulation, data science, and electrochemistry, his research aims to enable more reliable, efficient, and sustainable energy technologies.