Prof Paul Popelier

Professor of Computational Chemistry

Full contact details
View graph of relations

Publications

  1. 2019
  2. Accepted/In press

    Atomic Partitioning of the MPn (n=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: a Fast and Accurate Electrostatic Potential Integral Approach

    Vincent, M., Silva, A. F. & Popelier, P., 12 Jul 2019, (Accepted/In press) In : Journal of Computational Chemistry.

    Research output: Contribution to journalArticle

  3. Accepted/In press

    The Influence of Water Potential in Simulation: a Catabolite Activator Protein Case Study

    Liem, Y. & Popelier, P., 13 Jun 2019, (Accepted/In press) In : Journal of molecular modeling.

    Research output: Contribution to journalArticle

  4. Accepted/In press

    Nine Question on Energy Decomposition Analysis

    Popelier, P. & et al., 16 May 2019, (Accepted/In press) In : Journal of Computational Chemistry.

    Research output: Contribution to journalArticle

  5. E-pub ahead of print

    Experiment stands corrected: accurate prediction of the aqueous pKa values of sulfonamide drugs using equilibrium bond lengths

    Caine, B., Bronzato, M. & Popelier, P., 15 Apr 2019, In : Chemical Science.

    Research output: Contribution to journalArticle

  6. Published

    Solution Structure of Mannobioses Unravelled by Means of Raman Optical Activity

    Pendrill, R., Mutter, S. T., Mensch, C., Barron, L. D., Blanch, E. W., Popelier, P. L. A., Widmalm, G. & Johannessen, C., 12 Feb 2019, In : ChemPhysChem.

    Research output: Contribution to journalArticle

  7. Published

    Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

    Hughes, Z. E., Thacker, J. C. R., Wilson, A. L. & Popelier, P. L. A., 8 Jan 2019, In : Journal of Chemical Theory and Computation. 15, 1, p. 116-126 11 p.

    Research output: Contribution to journalArticle

  8. Published

    A Relative Energy Gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

    Popelier, P., Maxwell, P., Thacker, J. & Alkorta, I., Jan 2019, In : Theoretical Chemical Accounts. 138, 12

    Research output: Contribution to journalArticle

  9. Published
  10. Published

    Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

    Orangi, N., Eskandari, K., Thacker, J. C. R. & Popelier, P. L. A., 2019, In : ChemPhysChem.

    Research output: Contribution to journalArticle

  11. Published

    Does the Intra-atomic Deformation Energy of IQA Represent Steric Energy?

    Symons, B., Williamson, D. J., Brooks, C. M., Wilson, A. & Popelier, P., 2019, In : ChemistryOpen.

    Research output: Contribution to journalArticle

Previous 1 2 3 4 5 6 7 8 ...25 Next