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
08-20-2015: Dr. Peter Limacher is visiting from KIT in Germany.
08-11-2015: Prof. Carlos Cardenas is visiting from the University of Chile.
06-11-2015: Prof. Toon Verstraelen is visiting from the Center for Molecular Modeling at Ghent University.
01-11-2015: Dr. Stijn Fias is visiting from the Vrije Universiteit Brussel.
P. W. Ayers, M. Levy, and A. Nagy, "Kohn-Sham theory for excited states of Coulomb systems" J. Chem. Phys., 143, 191101 (2015)
Katharina Boguslawski and Paul W. Ayers, “Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals” J. Chem. Theory. Comput., 11, 5252-5261 (2015)
Zemin Wu, Chunying Rong, Tian Lu, Paul W. Ayers, Shubin Liu, “Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective” Phys. Chem. Chem. Phys. 17, 27052-27061 (2015)
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
13-06-2015: Farnaz Heidar-Zadeh won the 15th International Congress of Quantum Chemistry Poster Prize for her presentation on "How pervasive is the Hirshfeld partitioning?
08-06-2015: Paul W. Ayers received the International Academy of Quantum Molecular Science Medal during the 15th International Congress of Quantum Chemistry
01-12-2015: Caitlin is presenting "ODEs and PDEs: the Sturm-Liouville boundary-value problem." for this week's group meeting. Please join us in ABB-204 (Tuesday) at 4:00 pm.
24-11-2015: Nicole is presenting "Simplex-like Constrained Energy Optimization". Please join us in ABB-204 (Tuesday) at 4:00 pm.
10-11-2015: Michael is talking about "Principles and Techniques for the Monte Carlo Simulation of Polymers in Solution" for the group meeting. Please join us in ABB-204 (Tuesday) at 4:00 pm.
Maintained By Anand & Pawel & Yilin
The Ayers Group, McMaster University