1. 2019
  2. Trifluoromethylated Proline Surrogates as Part of "Pro-Pro" Turn-Inducing Templates

    Gadais, C., Van holsbeeck, K., Moors, S. L. C., Buyst, D., Feher, K., Van Hecke, K., Tourwe, D., Brigaud, T., Martin, C., De Proft, F., Pytkowicz, J., Martins, J. C., Chaume, G. & Ballet, S., 15 Jul 2019, In : ChemBioChem. 20, 19, p. 2513-2518

    Research output: Contribution to journalArticleResearchpeer-review

  3. Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes

    Wedek, V., Van Lommel, R., Daniliuc, C. G., De Proft, F. & Hennecke, U., 1 Jul 2019, In : Angewandte Chemie International Edition. 58, 27, p. 9239-9243

    Research output: Contribution to journalArticleResearchpeer-review

  4. Acceleration of Inverse Molecular Design by Using Predictive Techniques

    Teunissen, J., De Proft, F. & De Vleeschouwer, F., 24 Jun 2019, In : J. Chem. Inf. Modeling. 59, 6, p. 2587-2599 13 p.

    Research output: Contribution to journalArticleResearchpeer-review

  5. A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

    Deraet, X., Woller, T., Van Lommel, R., De Proft, F., Verniest, G. & Alonso, M., Jun 2019, In : CHEMISTRYOPEN. 8, 6, p. 788-806

    Research output: Contribution to journalArticleResearchpeer-review

  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, (Accepted/In press) In : Physical Chemistry Chemical Physics. 21, 24, p. 7378-7388

    Research output: Contribution to journalArticleResearchpeer-review

  7. Towards the Design of Optically Active Thiophene S-Oxides using Quantum Chemistry

    Verlinden, S., Woller, T., De Proft, F., Verniest, G. & Alonso, M., 21 Feb 2019, In : Chemistry - a European Journal. 25, 11, p. 2840-2851 12 p.

    Research output: Contribution to journalArticleResearchpeer-review

  8. Towards the Design of Optically Active Thiophene S‐Oxides using Quantum Chemistry

    Woller, T. M., Alonso Giner, M., De Proft, F., Verlinden, S. & Verniest, G., 2 Jan 2019, In : Chemistry - a European Journal. p. 2840-2851 11 p., 25.

    Research output: Contribution to journalArticleResearchpeer-review

  9. Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers

    Stuyver, T., Danovich, D., De Proft, F. & Shaik, S., 2019, In : Journal of the American Chemical Society. 141, 24, p. 9719-9730

    Research output: Contribution to journalArticleResearchpeer-review

  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 journalArticleResearchpeer-review

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