Prof Paul Popelier

Professor of Computational Chemistry

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Student Theses

  1. 2019
  2. Development and Application of a Novel Biomolecular Force Field (FFLUX) Based on Machine-Learned Quantum Topological Atoms

    Author: Wilson, A., 31 Dec 2019

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

    UoM administered thesis: Phd

  3. 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

  4. 2018
  5. On the Design, Development and Application of the Relative Energy Gradient Method and the Quantum Chemical Topology Machine Learning Force Field FFLUX

    Author: Thacker, J., 31 Dec 2018

    Supervisor: Popelier, P. (Supervisor) & McDouall, J. J. W. (Supervisor)

    UoM administered thesis: Phd

  6. The Interacting Quantum Atoms energy partitioning in a fragment-based drug design setting: a set of case studies

    Author: Zapata Acevedo, C., 31 Dec 2018

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

    UoM administered thesis: Phd

  7. 2017
  8. 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

  9. 2016
  10. 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

  11. 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

  12. 2015
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