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Research at St Andrews

Journal of Computational Chemistry, 0192-8651

Journal

  1. 2019
  2. E-pub ahead of print

    Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices

    Azizi, A., Momen, R., Fruchtl, H., van Mourik, T., Kirk, S. R. & Jenkins, S., 27 Dec 2019, (E-pub ahead of print) In: Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticlepeer-review

  3. 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 journalArticlepeer-review

  4. 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, (E-pub ahead of print) In: Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticlepeer-review

  5. 2018
  6. E-pub ahead of print

    Halogen bonding in mono- and dihydrated halobenzene

    Hogan, S. W. L. & Van Mourik, T., 14 Dec 2018, (E-pub ahead of print) In: Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticlepeer-review

  7. 2017
  8. Published

    Corrigendum: Competition between hydrogen and halogen bonding in halogenated 1-methyluracil:water systems

    Hogan, S. W. L. & van Mourik, T., 5 May 2017, In: Journal of Computational Chemistry. 38, 12, p. 933 1 p.

    Research output: Contribution to journalArticlepeer-review

  9. 2016
  10. Published

    Competition between hydrogen and halogen bonding in halogenated 1-methyluracil: water systems

    Hogan, S. W. L. & van Mourik, T., 30 Mar 2016, In: Journal of Computational Chemistry. 37, 8, p. 763-770

    Research output: Contribution to journalArticlepeer-review

  11. 2015
  12. Published

    Inter- and intramolecular CF···C=O interactions on aliphatic and cyclohexane carbonyl derivatives

    Cormanich, R. A., Rittner, R., O'Hagan, D. & Buehl, M., 2015, In: Journal of Computational Chemistry. In press

    Research output: Contribution to journalArticlepeer-review

  13. 2012
  14. Published

    DNA base stacking: the uracil/uracil and thymine/thymine minima

    Hunter, R. S. & van Mourik, T., 2012, In: Journal of Computational Chemistry. 33, p. 2161-2172 27 p.

    Research output: Contribution to journalArticlepeer-review

  15. 2008
  16. Published

    DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

    Cuny, J., Messaoudi, S., Alonzo, V., Furet, E., Halet, J-F., Le Fur, E., Ashbrook, S. E., Pickard, C. J., Gautier, R. & Le Polles, L., Oct 2008, In: Journal of Computational Chemistry. 29, p. 2279-2287 9 p.

    Research output: Contribution to journalArticlepeer-review

  17. Published

    Comment on "Aromatic-Backbone Interactions in Model alpha-Helical Peptides"

    van Mourik, T., 15 Jan 2008, In: Journal of Computational Chemistry. 29, 1, p. 1-3 3 p.

    Research output: Contribution to journalEditorialpeer-review

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