Welcome to the Ayers Group

At McMaster University

About Us

     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.

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Recent Publications

21-07-2016:
XD Yang, AHG Patel, RA Miranda-Quintana, F Heidar-Zadeh, CE González-Espinoza, PW Ayers, "Communication: Two types of flat-planes conditions in density functional theory" J. Chem. Phys. 145, 031102 (2016)
01-07-2016:
T. Verstralelen, S Vandenbrande, F Heidar-Zadeh, L Vanduyfhuys, V. Van Speybroeck, M Waroquier, PW Ayers, "Minimal basis iterative stockholder: atoms in molecules for force-field development" J. Chem. Theory Comput. (Just accepted manuscript)
01-07-2016:
RA Miranda-Quintana, PW Ayers, "Charge transfer and chemical potential in 1,3-dipolar cycloadditions" Theor. Chem. Acc. 135: 172 (2016)
28-06-2016:
RA Miranda-Quintana, PW Ayers, "Interpolation of property-values between electron numbers is inconsistent with ensemble averaging" J. Chem. Phys. 144, 244112 (2016)

News

  • Announcements


    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.

    16-06-2016: Caitlin Lanssens successfully defended her M.Sc. (joint degree, McMaster/Ghent University)

    26-04-2016: David Kim transfers to Ph.D.
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  • New members & visitors


    01-09-2016: Fanwang Meng joined the group as a new graduate student, OGS foreign fellow and National Science Foundation of China (NSFC) 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: Dr. Steve Valone is visiting from the Los Alamos National Laboratory.

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Events

  • Group Meeting

    20-05-2016: Dr. Steve Valone is presenting "Modeling Charge Transfer Gaps and Their Closure at the Atomistic Scale" for this week's group meeting. Please join us in ABB-204 (Friday) at 3:30 pm.
  • Group Meeting

    11-05-2016: Michael is presenting "Descriptions and tractable approximations of open-shell geminal wavefunctions" for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
  • Group Meeting

    04-05-2016: Dr. Dumont is presenting for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
  • Group Meeting

    20-04-2016: David is presenting for this week's group meeting. Please join us in ABB-204 (Wednesday) at 3:30 pm.
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