1. 2020
  2. Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study

    Alonso Giner, M., De Proft, F., Geerlings, P., Yu, D., Liu, S., Lu, T. & Rong, C., 7 Feb 2020, In : Physical Chemistry Chemical Physics. 22, 8, p. 4715-4730 16 p.

    Research output: Contribution to journalArticle

  3. Conceptual density functional theory: status, prospects, issues

    Geerlings, P., Chamorro, E., Chattaraj, P. K., De Proft, F., Gazquez, J., Liu, S., Morell, C., Toro-Labbé, A., Vela, A. & Ayers, P. W., 31 Jan 2020, In : Theoretical Chemistry Accounts. 139, 2, 36.

    Research output: Contribution to journalArticle

  4. 2019
  5. Do Diradicals Behave Like Radicals?

    Stuyver, T., Chen, B., Zeng, T., Geerlings, P., Proft, F. D. & Hoffmann, R., 13 Nov 2019, In : Chemical Reviews. 119, p. 11291-11351 61 p., 21.

    Research output: Contribution to journalArticle

  6. Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties

    Bettens, T., Alonso Giner, M., Geerlings, P. & De Proft, F., 11 Mar 2019, In : Physical Chemistry Chemical Physics. 21, 14, p. 7378-7388 11 p.

    Research output: Contribution to journalArticle

  7. Protein Intake Falls below 0.6 g•kg-1•d-1 in Healthy, Older Patients Admitted for Elective Hip or Knee Arthroplasty

    Weijzen, M. E. G., Kouw, I. W. K., Verschuren, A. A. J., Muyters, R., Geurts, J. A., Emans, P. J., Geerlings, P., Verdijk, L. B. & van Loon, L. J. C., Mar 2019, In : The Journal of Nutrition, Health & Aging. 23, 3, p. 299-305 7 p.

    Research output: Contribution to journalArticle

  8. The Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins

    Woller, T. M., Alonso Giner, M., Geerlings, P., De Proft, F. & Champagne, B., 26 Feb 2019, In : Journal of Physical Chemistry C. 123, 12, p. 7318-7335 17 p.

    Research output: Contribution to journalArticle

  9. Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept.

    Balawender, R., Lesiuk, M., De Proft, F., Van Alsenoy, C. & Geerlings, P., 2019, In : Physical Chemistry Chemical Physics. 21, 43, p. 23865-23879

    Research output: Contribution to journalArticle

  10. Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

    Yu, D., Stuyver, T., Rong, C., Alonso Giner, M., Lu, T., De Proft, F., Geerlings, P. & Liu, S., 2019, In : Physical Chemistry Chemical Physics. 21, 33, p. 18195-18210

    Research output: Contribution to journalArticle

  11. Influence of Oxygen–Sulfur Exchange on the Structural, Electronic, and Stability Properties of Alkali Hexastannates

    Zulueta Leyva, Y. A., Geerlings, P., Tielens, F. & Nguyen, M. T., 2019, In : Journal of Physical Chemistry C. 123, p. 24375-24382 8 p., 40.

    Research output: Contribution to journalArticle

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