1. 2020
  2. Understanding Chemical Selectivity through Well Selected Excited States

    Guegan, F., Pigeon, T., De Proft, F., Tognetti, V., Joubert, L., Chermette, H., Ayers, PW., Luneau, D. & Morell, C., 1 Dec 2020, In : Journal of Physical Chemistry A. 124, 4, p. 633-641 9 p.

    Research output: Contribution to journalArticle

  3. The role of hydrogen bond donor and water content on the electrochemical reduction of Ni2+ from solvents - an experimental and modelling study

    Łukaczyńska, M., Mamme, M. H., Ceglia, A., Van den Bergh, K., De Strycker, J., De Proft, F., Terryn, H. & Ustarroz, J., 8 Jul 2020, In : Physical Chemistry Chemical Physics. 22, 28, p. 16125-16135 11 p.

    Research output: Contribution to journalArticle

  4. Stereoselective Reductions of 3-Substituted Cyclobutanones: A Comparison between Experiment and Theory

    Deraet, X., Voets, L., Van Lommel, R., Verniest, G., De Proft, F., De Borggraeve, W. & Alonso Giner, M., 19 Jun 2020, In : Journal of Organic Chemistry. 85, 12, p. 7803-7816 14 p.

    Research output: Contribution to journalArticle

  5. Molecular dynamics based descriptors for predicting supramolecular gelation

    Van Lommel, R., Zhao, J., De Borggraeve, W., De Proft, F. & Alonso Giner, M., 28 Apr 2020, In : Chemical Science. 11, 16, p. 4226-4238 13 p.

    Research output: Contribution to journalArticle

  6. Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems

    Woller, T. M., Banerjee, A., Sylvetsky, N., Santra, G., Deraet, X., De Proft, F., Martin, J. M. L. & Alonso Giner, M., 26 Mar 2020, In : Journal of Physical Chemistry A. 124, 12, p. 2380-2397 18 p.

    Research output: Contribution to journalArticle

  7. Diferulate: a highly effective electron donor

    Vacek, J., Zatloukalová, M., Vrba, J., De Vleeschouwer, F., De Proft, F., Obluková, M., Sokolova, R. & Pospísil, J., 14 Feb 2020, In : Journal of Electroanalytical Chemistry.

    Research output: Contribution to journalArticle

  8. 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

  9. 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

  10. Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses

    Bettens, T., Alonso Giner, M., De Proft, F., Hamlin, T. A. & Bickelhaupt, F. M., 20 Jan 2020, In : Chemistry - a European Journal. 26, p. 3884–3893 9 p.

    Research output: Contribution to journalArticle

  11. Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach

    Van Lommel, R., Rutgeerts, L., De Borggraeve, W., De Proft, F. & Alonso Giner, M., 2020, In : ChemPlusChem. 85, 2, p. 267-276 10 p.

    Research output: Contribution to journalArticle

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