Prof Paul Popelier

Professor of Computational Chemistry

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Publications

  1. 2022
  2. Accepted/In press

    Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

    Symons, B. & Popelier, P., 27 Jul 2022, (Accepted/In press) In: Journal of Chemical Theory and Computation.

    Research output: Contribution to journalArticlepeer-review

  3. Accepted/In press

    Towards an atomistic understanding of polymorphism in molecular solids

    Sauza-de la Vega, A., Duarte, L. J., Silva, A. F., Skelton, J. M., Rocha-Rinza, T. & Popelier, P. L. A., 15 Mar 2022, (Accepted/In press) In: Physical Chemistry Chemical Physics.

    Research output: Contribution to journalArticlepeer-review

  4. Accepted/In press

    Non-covalent Interactions from a Quantum Chemical Topology Perspective

    Popelier, P., 7 Feb 2022, (Accepted/In press) In: Journal of molecular modeling.

    Research output: Contribution to journalArticlepeer-review

  5. Published

    Flexible Multipole Moments in Smooth Particle Mesh Ewald

    Symons, B. & Popelier, P., 2022, In: The Journal of chemical physics.

    Research output: Contribution to journalArticlepeer-review

  6. 2021
  7. Published

    The Relationship between Enzyme Conformational Change, Proton Transfer, and Phosphoryl Transfer in β-Phosphoglucomutase

    Robertson, A. J., Wilson, A. L., Burn, M. J., Cliff, M. J., Popelier, P. L. A. & Waltho, J. P., 5 Nov 2021, In: ACS Catalysis. 11, 21, p. 12840-12849 10 p.

    Research output: Contribution to journalArticlepeer-review

  8. Accepted/In press

    DL_FFLUX: a parallel, quantum chemical topology force field

    Symons, B., Bane, M. K. & Popelier, P., 7 Sep 2021, (Accepted/In press) In: Journal of Chemical Theory and Computation.

    Research output: Contribution to journalArticlepeer-review

  9. Accepted/In press

    Enhancing carbon acid pKa prediction by augmentation of sparse experimental datasets with accurate AIBL (QM) derived values

    Plante, J., Caine, B. A. & Popelier, P., 11 Feb 2021, (Accepted/In press) In: Molecules.

    Research output: Contribution to journalArticlepeer-review

  10. Published

    Electrostatics explains the reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative

    Duarte, L., Richter, W. E., Bruns, R. E. & Popelier, P., 2021, In: The Journal of Physical Chemistry A.

    Research output: Contribution to journalArticlepeer-review

  11. 2020
  12. E-pub ahead of print

    On the Many-Body Nature of Intramolecular Forces in FFLUX and its Implications

    Konovalov, A., Symons, B. & Popelier, P., 27 Oct 2020, (E-pub ahead of print) In: Journal of Computational Chemistry.

    Research output: Contribution to journalArticlepeer-review

  13. E-pub ahead of print

    A Relative Energy Gradient (REG) Study of the Nitrogen Inversion in N-substituted Aziridines

    Alkorta, I., Elguero, J. & L. A. Popelier, P., 27 Aug 2020, (E-pub ahead of print) In: Chemical Physics Letters. p. 137927

    Research output: Contribution to journalArticlepeer-review

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