Prof Paul Popelier

Professor of Computational Chemistry

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Student Theses

  1. 2019
  2. Developments in machine learning and bonding indicators for the Quantum Chemical Topology Force Field

    Author: Outeiral Rubiera, C., 1 Aug 2019

    Supervisor: Popelier, P. (Supervisor) & De Visser, S. (Supervisor)

    UoM administered thesis: Master of Philosophy

  3. 2017
  4. FFLUX: TOWARDS A FORCE FIELD BASED ON INTERACTING QUANTUM ATOMS AND KRIGING

    Author: Maxwell, P., 1 Aug 2017

    Supervisor: Popelier, P. (Supervisor) & Henchman, R. (Supervisor)

    UoM administered thesis: Phd

  5. 2016
  6. THE AIBLHiCoS METHOD: PREDICTING AQUEOUS pKa VALUES FROM GAS PHASE EQUILIBRIUM BOND LENGTHS

    Author: Anstoter, C., 1 Aug 2016

    Supervisor: Popelier, P. (Supervisor) & Warwicker, J. (Supervisor)

    UoM administered thesis: Master of Philosophy

  7. Validation of the Quantum Chemical Topological Force Field

    Author: Hughes, T., 1 Aug 2016

    Supervisor: Popelier, P. (Supervisor) & Burton, N. (Supervisor)

    UoM administered thesis: Phd

  8. 2015
  9. 2014
  10. Computation Of Hydrogen Bond Basicity As A Descriptor In Bioisosterism: A Quantum Chemical Topology Perspective.

    Author: Green, A., 1 Aug 2014

    Supervisor: Popelier, P. (Supervisor)

    UoM administered thesis: Phd

  11. Towards ligand design: Quantum Chemical Topology descriptors of heterocyclic compounds and pKa prediction from ab initio bond lengths

    Author: Griffiths, M., 3 Jan 2014

    Supervisor: Popelier, P. (Supervisor)

    UoM administered thesis: Doctor of Engineering

  12. 2013
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