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.
RA Miranda-Quintana, PW Ayers, "Systematic treatment of spin-reactivity indicators in conceptual density functional theory" Theor. Chem. Acc. 135, 239 (2016)
F Heidar-Zadeh, M Richer, S Fias, RA Miranda-Quintana, M Chan, M Franco-Pérez, CE González-Espinoza, TD Kim, C Lanssens, AHG Patel, XD Yang, E Vöhringer-Martinez, C Cárdenas, T Verstraelen, PW Ayers, "An explicit approach to conceptual density functional theory descriptors of arbitrary order" Chem. Phys. Lett. 660, 307-312 (2016)
K Boguslawski, F Réal, P Tecmer, C Duperrouzel, ASP Gomes, Ö Legeza, PW Ayers, V Vallet, "On the Multi-Reference Nature of Plutonium Oxides: PuO2(2+), PuO2, PuO3, PuO2(OH)2" arXiv preprint (2016)
07-10-2016: Dr. Nike Dattani is officially announced as a Banting Postdoctoral Fellow!
13-09-2016: Prof. Paul Ayers has been elected a member of the college of the Royal Society of Canada. Congratulations!
01-07-2016: Dr. Paul Johnson officially starts as an Assistant Professor of Chemistry at Laval University!
21-06-2016: Derrick Yang transfers to Ph.D.
New members & visitors
01-09-2016: Corinne Duperrouzel joined the group as a 4th year undergraduate thesis student.
01-09-2016: Fanwang Meng joined the group as a new graduate student, OGS foreign fellow and China Scholarship Council (CSC) fellow.
14-06-2016: Prof. Dimitri Van Neck and Prof. Patrick Bultinck are visting from Gent University.
01-06-2016: Dr. Nike Dattani joined the group as a postdoctoral research associate.
20-05-2016: Fanwang is presenting an overview of his research for this week's group meeting. Please join us in ABB-204 at 2:00 pm.
15-09-2016: Dr. Nike Dattani is presenting an overview of his research for this week's group meeting. Please join us in ABB-204 at 12:30 pm.
12-07-2016: Sophie is presenting "Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides" for this week's group meeting. Please join us in ABB-204 (Friday) at 3:30 pm.
07-06-2016: Caitlin is presenting "Method for making 2-electron reduced density matrices approximately N-representable." for this week's group meeting. Please join us in ABB-204 (Friday) at 3:30 pm.
Maintained By Anand & Pawel & Yilin
The Ayers Group, McMaster University