1. 2020
  2. Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues

    Stuyver, T., Ramanan, R., Mallick, D. & Shaik, S., 13 Mar 2020, In : Angewandte Chemie International Edition.

    Research output: Contribution to journalArticle

  3. External electric field effects on chemical structure and reactivity

    Stuyver, T., Danovich, D., Joy, J. & Shaik, S., 1 Mar 2020, In : Wiley Interdisciplinary Reviews: Computational Molecular Science. 10, 2, e1438.

    Research output: Contribution to journalScientific review

  4. Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions

    Joy, J., Stuyver, T. & Shaik, S., 26 Feb 2020, In : Journal of the American Chemical Society. 142, p. 3836-3850 15 p., 8.

    Research output: Contribution to journalArticle

  5. 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

  6. 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

  7. 2019
  8. 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

  9. 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

  10. 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

  11. 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

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