2023
B. Wang, C. Rong, M. Lei, S. Liu, F. De Proft, Mechanistic study and conceptual chemical reactivity analysis of hydroboration of carbon dioxide catalyzed by a manganese(I)–PNP–pincer complex, Inorg. Chem. 2023,62, 7366-7375. doi:10.1021/acs.inorgchem.3c00553
B. Wang, P. Geerlings, C. Van Alsenoy, F. Heider-Zadeh, P. W. Ayers, F. De Proft, Investigating the linear response function under approximations following the coupled-perturbed approach for atoms and molecules, J. Chem. Theory Comput. 2023, 19, 3223-3236. doi:10.1021/acs.jctc.3c00323
M. Hymas, I. Casademont-Reig, S. Poigny, V.G. Stavros, Characteristic Photoprotective Molecules from the Sphagnum World: A Solution Phase Ultrafast Study of Sphagnic Acid, Molecules 2023, 28, 6153. doi:10.3390/molecules28166153.
R. Balawender, P. Geerlings, Exploring Chemical Space with Alchemical Derivatives. Invited Contribution to “ Chemical Reactivity : Volume 2 Approaches and Applications ”, S.Kaya,L von Szentpaly, G.Serdardoglu , L.Guo Editors, Elesevier, Amsterdam, 2023, Chapter 2, p. 15-57, ISBN: 978-0-323-90259-5 doi: 10.1016/B978-0-32-390259-5.00008-1
A. V. Cunha, R. W.A. Havenith, J. van Gog, F. De Vleeschouwer, F. De Proft, W. Herrebout, The halogen bond in weakly bonded complexes and the consequences for aromaticity and spin orbit coupling,Molecules 2023, 28, 727. (Article in Special issue “Chemical Bond and Intermolecular Interactions”) doi:10.3390/molecules28020772
L. Bekaert, S. Akatsuka, N. Tanibata, F. De Proft, A. Hubin, M. H. Mamme, M. Nakayama, Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid‐State Electrolyte through Heteroatom Substitution, ChemSusChem 2023, 16, e202300676. doi:https://doi.org/10.1002/cssc.202300676
L. Bekaert, S. Akatsuka, N. Tanibata, F. De Proft, A. Hubin, M. H. Mamme, M. Nakayama, M. Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics, J. Phys. Chem. C 2023, 127, 8503-8514. doi: doi.org/10.1021/acs.jpcc.3c02379
J.S. Freeman, M. H. Mamme, J. Ustarroz, G. G. Warr, H. Li, R. Atkin. Molecular Resolution Nanostructure and Dynamics of the Deep Eutectic Solvent—Graphite Interface as a Function of Potential. Small 2023,19, 220499.doi:10.1002/smll.202204993
P. W. Ayers, F. De Proft, S. Liu, U. Sarkar A. Toro-Labbé, Guest Editors of a special issue of Theoretical Chemistry Accounts on the occasion of the 65th birthday of Pratim Kumar Chattaraj, 2023.
R. A. Miranda-Quintana, A. Vela, F. De Proft, M. Martínez González,,J. L. Gázquez, Can We Predict Ambident Regioselectivity using the Chemical Hardness? Phys. Chem. Chem. Phys. 2023, 25, 13611-13622.doi:10.1039/D3CP00876B
L. Vermeersch, F. De Proft, V. Faulkner, F. De Vleeschouwer, Unravelling the mechanism and governing factors in Lewis acid and non-covalent Diels–Alder catalysis: Different perspectives, Int. J. Mol. Sci. 2023, 24, 4938. doi:10.3390/ijms24054938
T. Bettens, P. Geerlings, M. Alonso, F. De Proft, Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force,J. Org. Chem. 2023, 88, 2046-2056. doi:10.1021/acs.joc.2c02318
J. E. Alfonso-Ramos, R. Van Lommel, D. Hernandez-Castillo, F. De Proft, R. Gonzalez-Aleman, E. V. Van der Eycken, G. M. Ojeda-Carralero, Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides, Eur. J. Org. Chem. 2023, 26, e202201028. doi:10.1002/ejoc.202201028
I. Casademont-Reig, T. Woller, V. García, J. Contreras-García, M. Torrent-Sucarrat, W. Tiznado, E. Matito, M. Alonso, Quest for the most aromatic pathway in charged expanded porphyrins, Chem. Eur. J. 2023, 29, e202202264. doi:10.1002/chem.202202264
M. Novak, J. Turek, Y. Milasheuskaya, M. Sykova, L. Dostal, J. Stalmans, Z. Ruzickova, K. Jurkschat, R. Jambor, Tin(II) cations stabilized by non-symmetric N,N′,O-chelating ligands: synthesis and stability, Dalton Trans. 2023, 52, 2749-2761. doi:10.1039/D2DT03563D
E. Desmedt, D. Smets, T. Woller, M. Alonso, F. De Vleeschouwer, Designing hexaphyrins for high-potential NLO switches: the synergy of core-modifications and meso-substitutions, Phys. Chem. Chem. Phys. 2023, 25, 17128. doi: 10.1039/D3CP01240A
X. Deraet, J. Turek, M. Alonso, F. Tielens, B.M. Weckhuysen, M. Calatayud, F. De Proft, Understanding the reactivity of supported late transition metals on a bare anatase (101) surface: A periodic conceptual DFT investigation, ChemPhysChem 2023, 24, e202200785. doi:10.1002/cphc.202200785
S. E. Brown, I. Mantaloufa, R. T. Andrews, T. J. Barnes, M. R. Lees, F. De Proft, A. V. Cunha, S. D. Pike, Photoactivation of titanium-oxo cluster [Ti6O6(OR)(6)((O2CBu)-Bu-t)(6)]: mechanism, photoactivated structures, and onward reactivity with O2 to a peroxide complex”. Chem. Sci. 2023, 14, 675-683. doi:10.1039/D2SC05671B
R. Moriyasu, S. Moles Quintero, C. J. Gómez-García, K. Suzuki, C. Kitamura, M. Murata, M. Alonso, J. Casado, S. Kato, Isomerism tunes the diradical character of difluorenopyrroles at constant Hückel-level antiaromaticity, Chem. Sci. 2023, 14, 13468-13474. doi:10.1039/D3SC03297C
P. Geerlings, F. De Proft, External fields in conceptual density functional theory, J. Comput. Chem. 2023, 44, 442-455. doi:10.1002/jcc.26978
Y. Su, J. Vekeman, F. Siro Brigiano, E. Paul Hessou, Y. Zhao, D. Sorgeloos, M. Raes, T. Hauffman, K. Li, F. Tielens, A molecular understanding of citrate adsorption on calcium oxalate polyhydrates, Phys. Chem. Chem. Phys. 2023, 25, 12148-12156. doi:10.1039/D2CP04451J
E. Desmedt, L. Serrano-Gimenez, F. De Vleeschouwer, M. Alonso, Application of inverse design approaches to the discovery of nonlinear optical switches, Molecules 2023, 28, 7371. doi:10.3390/molecules28217371
Y. Su, F. Siro Brigiano, I. Petit, C. Leroy, C. Bonhomme, F. Babonneau, F. Tielens, C. Gervais, Investigation of Carbonate Substitution in Hydroxyapatite by Combining Solid-state NMR and DFT Calculations, Chem. Methods 2023, 3, e202300007. doi:10.1002/cmtd.202300007
B. Taudul, F. Tielens, M. Calatayud, On the Origin of Raman Activity in Anatase TiO2 (Nano)Materials: An Ab Initio Investigation of Surface and Size Effects, Nanomaterials 13, 12, 1856. doi:10.3390/nano13121856
X. Deraet, E. Desmedt, R. Van Lommel, V. Van Speybroeck, F. De Proft, The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory, Phys. Chem. Chem. Phys. 2023, 25, 28581. doi:10.1039/D3CP03137C
A. Moussadik, N. Lazar, D. Mazkad, F.S. Brigiano, K. Baert, T. Hauffman, A. Benzaouak, Y. Abrouki, M. Kacimi, F. Tielens, M. Halim, A. El Hamidi, Investigation of electronic and photocatalytic properties of AgTi2(PO4)3 NASICON-type phosphate: Combining experimental data and DFT calculations, J. Photochem. Photobiol. A 2023, 435, 114289. doi:10.1016/j.jphotochem.2022.114289
