De Proft F - Search Results

1

Special Collection: Computational Chemistry.

Solà M, De Proft F, Bickelhaupt FM. Solà M, et al. Among authors: de proft f. ChemistryOpen. 2019 Jul 2;8(7):814-816. doi: 10.1002/open.201900197. eCollection 2019 Jul. ChemistryOpen. 2019. PMID: 31304073 Free PMC article.

2

The linear response kernel of conceptual DFT as a measure of aromaticity.

Sablon N, De Proft F, Solà M, Geerlings P. Sablon N, et al. Among authors: de proft f. Phys Chem Chem Phys. 2012 Mar 21;14(11):3960-7. doi: 10.1039/c2cp23372j. Epub 2012 Feb 9. Phys Chem Chem Phys. 2012. PMID: 22322586

3

On the origin of the steric effect.

Pinter B, Fievez T, Bickelhaupt FM, Geerlings P, De Proft F. Pinter B, et al. Among authors: de proft f. Phys Chem Chem Phys. 2012 Jul 28;14(28):9846-54. doi: 10.1039/c2cp41090g. Epub 2012 Jun 15. Phys Chem Chem Phys. 2012. PMID: 22699307

4

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. Deraet X, et al. Among authors: de proft f. ChemistryOpen. 2019 Jun 26;8(6):788-806. doi: 10.1002/open.201900085. eCollection 2019 Jun. ChemistryOpen. 2019. PMID: 31293871 Free PMC article.

5

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

Bettens T, Alonso M, De Proft F, Hamlin TA, Bickelhaupt FM. Bettens T, et al. Among authors: de proft f. Chemistry. 2020 Mar 23;26(17):3884-3893. doi: 10.1002/chem.202000272. Epub 2020 Mar 3. Chemistry. 2020. PMID: 31957943 Free PMC article.

6

Conceptual DFT: chemistry from the linear response function.

Geerlings P, Fias S, Boisdenghien Z, De Proft F. Geerlings P, et al. Among authors: de proft f. Chem Soc Rev. 2014 Jul 21;43(14):4989-5008. doi: 10.1039/c3cs60456j. Epub 2014 Feb 17. Chem Soc Rev. 2014. PMID: 24531142

7

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

Verlinden S, Woller T, De Proft F, Verniest G, Alonso M. Verlinden S, et al. Among authors: de proft f. Chemistry. 2019 Feb 21;25(11):2840-2851. doi: 10.1002/chem.201805726. Epub 2019 Jan 29. Chemistry. 2019. PMID: 30600854

8

Stiffness and Raman intensity: a conceptual and computational DFT study.

Torrent-Sucarrat M, De Proft F, Geerlings P. Torrent-Sucarrat M, et al. Among authors: de proft f. J Phys Chem A. 2005 Jul 14;109(27):6071-6. doi: 10.1021/jp044150y. J Phys Chem A. 2005. PMID: 16833943

9

A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites.

Güryel S, Alonso M, Hajgató B, Dauphin Y, Van Lier G, Geerlings P, De Proft F. Güryel S, et al. Among authors: de proft f. J Mol Model. 2017 Feb;23(2):43. doi: 10.1007/s00894-017-3214-2. Epub 2017 Feb 2. J Mol Model. 2017. PMID: 28154980

10

Computational Tools to Rationalize and Predict the Self-Assembly Behavior of Supramolecular Gels.

Van Lommel R, De Borggraeve WM, De Proft F, Alonso M. Van Lommel R, et al. Among authors: de proft f, de borggraeve wm. Gels. 2021 Jul 9;7(3):87. doi: 10.3390/gels7030087. Gels. 2021. PMID: 34287290 Free PMC article. Review.

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