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

K Finzel, PW Ayers, "The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory" Int. J. Quantum Chem. Online Preprint (2017)
JSM Anderson, JI Rodríguez, PW Ayers, AW Götz "Relativistic (SR-ZORA) quantum theory of atoms in molecules properties" J. Comput. Chem. (2017)
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" Phys. Chem. Chem. Phys. (2017)
F Heidar-Zadeh, Stijn Fias, E Vöhringer-Martinez, T Verstraelen, PW Ayers "The local response of global descriptors" Theor. Chem. Acc. (2017)


  • Announcements

    10-03-2017: David Kim, Derrick Yang and Yilin Zhao have passed their comprehensive exams!

    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!

    21-06-2016: Derrick Yang transfers to Ph.D!
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  • New members & visitors

    01-12-2016: Gabriela Sánchez-Díaz joins the group as a visiting Ph.D. student. Welcome Gabriela!

    01-11-2016: Dr. Stijn Fias has joined the group as a Postdoctoral Researcher! Welcome Stijn!

    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.

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  • Presentation

    23-03-2017: Corinne is presenting her senior thesis work at 7:00 pm in ABB 163.
  • Group Meeting

    22-03-2017: Corinne is presenting her senior thesis work for this week's group meeting. Please join us in ABB-204 at 2:30 pm.
  • Group Meeting

    29-02-2017: Gabriela is presenting Peptide Structure Determination by NMR and Molecular Mechanics for this week's group meeting. Please join us in ABB-204 at 2:30 pm.
  • Group Meeting

    15-02-2017: Anand is presenting Using Pade approximants to calculate nonlinear optical properties for this week's group meeting. Please join us in ABB-204 at 2:30 pm.
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