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Research at St Andrews

Tanja van Mourik

Person

  1. 2019
  2. Published

    Crystal structures, Hirshfeld surface analysis and a computational study of four ethyl 2-oxo-2H-chromene-3-carboxylate derivatives: a survey of organyl 2-oxo-2H-chromene-3-carboxylate structures

    Gomes, L. R., Low, J. N., van Mourik, T., da Silveira Pinto, L. S., de Souza, M. V. N. & Wardell, J. L., 25 Feb 2019, In : Zeitschrift fur Kristallographie. 234, 2, p. 85-99 16 p.

    Research output: Contribution to journalArticle

  3. Published
  4. Published

    Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM

    Li, S., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 8 Aug 2019, In : Molecules. 24, 16, 12 p., 2875.

    Research output: Contribution to journalArticle

  5. Published

    Halogen bonding with the halogenabenzene bird structure, halobenzene and halocyclopentadiene

    Cates, E. L. & van Mourik, T., 15 Sep 2019, In : Journal of Computational Chemistry. 40, 24, p. 2111-2118

    Research output: Contribution to journalArticle

  6. Published

    Next generation QTAIM for the design of quinone-based switches

    Tian, T., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., May 2019, In : Chemical Physics Letters. 722, p. 110-118 9 p.

    Research output: Contribution to journalArticle

  7. E-pub ahead of print

    The destabilization of hydrogen bonds in an external E-field for improved switch performance

    Xu, T., Momen, R., Azizi, A., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 13 Apr 2019, In : Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticle

  8. Published

    Thermodynamics of 5-bromouracil tautomerisation from first-principles molecular dynamics simulations

    Holroyd, L. F., Buehl, M., Gaigeot, M-P. & van Mourik, T., 1 Jan 2019, Quantum Systems in Physics, Chemistry and Biology - Theory, Interpretation, and Results. Jenkins, S., Kirk, S., Maruani, J. & Brandas, E. (eds.). Academic Press, p. 109-128 (Advances of Quantum Chemistry; vol. 78).

    Research output: Chapter in Book/Report/Conference proceedingChapter

  9. 2018
  10. Published

    13C-1H coupling constants as a conformational tool for structural assignment of quinic and octulosonic Acid

    Hameed, R., van Mourik, T. & Khan, A., Nov 2018, In : Journal of Molecular Modeling. 24, 11, 324.

    Research output: Contribution to journalArticle

  11. Published

    Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

    Li, J., Xu, T., Ping, Y., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 16 Mar 2018, In : Chemical Physics Letters. 696, p. 42-47 6 p.

    Research output: Contribution to journalArticle

  12. E-pub ahead of print

    Halogen bonding in mono- and dihydrated halobenzene

    Hogan, S. W. L. & Van Mourik, T., 14 Dec 2018, In : Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticle

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