We develop new theoretical, computational, and conceptual methods for understanding, interpreting, predicting, and quantifying chemical phenomena. We are particularly interested in how electrons rearrange during chemical reactions, molecular rearrangements, and redox processes. The tools we develop are applicable to a wide range of chemical processes, including drug design and medicinal chemistry, nuclear waste reprocessing and remediation, and catalysis.
New members & visitors
13-04-2016: Prof. Montero is visiting from the University of Havana.
09-01-2016: Prof. Carlos Cardenas is visiting from the University of Chile.
03-01-2016: Macarena Muñoz joined the Ayers group as a visiting student from University of Chile. She will work on Alchemical transformations in clusters and molecules
08-20-2015: Dr. Peter Limacher is visiting from KIT in Germany.
J. S. M. Anderson, J. Melin, P. W. Ayers, "Using the general-purpose reactivity indicator: challenging examples" J. Mol. Model., 22(3), 1-11 (2016)
R. Cuevas-Saavedra, D. C. Thompson, P. W. Ayers, "Alternative Ornstein–Zernike models from the homogeneous electron liquid for density functional theory calculations" Int. J. Quantum Chem., (2016)
R. Cuevas-Saavedra, P. W. Ayers, V. N. Staroverov, "Kohn–Sham exchange-correlation potentials from second-order reduced density matrices" J. Chem. Phys., 143(24), 244116 (2015)
03-03-2016: Matthew Chan won the NSERC's Michael Smith Foreign Study Supplements for a 6-month stay at Ghent University, Belgium.
23-02-2016: Stijn Fias won the Marie Skłodowska Curie Individual Global Fellowship (with a score of 96%) for "Conquering New Frontiers in Conceptual Density Functional Theory: Going Beyond the Single Slater Determinant".
13-07-2015: Marco Franco won the CONACYT (National Council of Science and Technology of Mexico) postdoctoral fellowship
13-07-2015: Chunying Rong won the National Natural Science Foundation of China Grant for "Developments of Density Functional Reactivity Theory with Insights from Information Theory
23-03-2016: Yilin is presenting "Electric properties of molecules" for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
06-04-2016: Marco is presenting "Going beyond the three states ensemble model. Chemical reactivity theory for the general case" for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
23-03-2016: James is presenting for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
16-03-2016: Matthew is presenting "Automatic derivation and evaluation of second quantized expressions" for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
09-03-2016: Derrick is presenting for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
Maintained By Anand & Pawel & Yilin
The Ayers Group, McMaster University