Paul Ayers

Paul Ayers is a Professor in the Department of Chemistry & Chemical Biology at McMaster University, Canada. He serves as a Canada Research Chair and is a leading figure in theoretical and computational chemistry. His research focuses on density functional theory (DFT), quantum chemistry, and the application of machine learning to chemical problems. He has developed influential software tools like the HORTON library for computational chemistry.

His work spans topics such as electron localization/delocalization matrices, conceptual DFT, and molecular reactivity. Ayers' studies often bridge fundamental theory with practical applications, including drug design, material science, and environmental chemistry. He collaborates on interdisciplinary projects, such as predicting molecular properties using deep learning and optimizing force fields for simulations.

Ayers has authored over 200 peer-reviewed articles, with recent contributions emphasizing software development (e.g., AtomDB, PyCI), reactivity descriptors, and quantum mechanical modeling. His team's work on hydrogen bond detection via molecular trajectory analysis and resummation strategies for perturbation series demonstrates his commitment to advancing computational methods.

• Key Awards: Canada Research Chair (McMaster)
• Labs/Teams: Quantum Theory Group, Computational Chemistry Lab, HORTON Development Team