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
04-02-2016: Superwoman Sophie defeated Batman in Tetris. Poor Ramon, please don't cry.
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.
08-11-2015: Prof. Carlos Cardenas is visiting from the University of Chile.
M Franco-Pérez, P. W. Ayers, J L. Gázquez and A. Vela, "Local and linear chemical reactivity response functions at finite temperature in density functional theory" J. Chem. Phys., 143, 244117 (2015)
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)
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
27-01-2016: Ramon is presenting "Charge transfer and redox reactions in conceptual DFT" for this week's group meeting. Please join us in ABB-204 (Wednesday) at 4:30 pm.
20-01-2016: David is presenting "Reformulating CI" for this week's group meeting. Please join us in ABB-204 (Wednesday) at 4:30 pm.
14-01-2016: Paul will give the big picture of the research done in the group meeting. Please join us in ABB-204 (Thursday) at 4:30 pm
05-01-2016: James is presenting "The Ehrenfest Force: What? Why? How?" for this week's group meeting. Please join us in ABB-204 (Tuesday) at 4:30 pm.
Maintained By Anand & Pawel & Yilin
The Ayers Group, McMaster University