2026
F. Rodríguez, I.Tranca, P. Beato, M. Calatayud, F. Tielens, Unveiling the Early Species of Silica-Based Materials: Raman Characterization of Silica Oligomers, Nano Lett. 2026, 26, 18, 6168–6173. doi:10.1021/acs.nanolett.6c01212
D. Bazin, C. Bressot, H. Colboc, L. Meunier, H. Begueret, A. Bachmeyer, T.-T. Heng-Pradere, I. Tranca, F. Rodriguez, F. Tielens, E. Tang, C. Audouin, E. Letavernier, M. Cambrelin, J.-F. Bernaudin, P. Brochard, Experimentally recreated workplace environments contain submicron crystalline silica particles, including ultrafine particles, which have been identified in the mediastinal lymph nodes of construction workers, Occup. Environ. Med. 2026, 83, 91-99. doi:10.1136/oemed-2025-110330
L. Van Nyvel, I. Casademont-Reig, J. Eeckhoudt, S. M. Quintero, F. De Proft, P. Geerlings, M. Alonso, Interplay between diradical character, aromaticity and conductance in oligothiophenes, Chem. Sci. 2026, 17, 5125-5144. doi: 10.1039/D5SC05918F
Z. Yuheng, J. Bowles, I. Tranca and F. Tielens, Structure-spectra relationships of carbonate defects in hydroxyapatite revealed by first-principles infrared spectroscopy Phys. Chem. Chem. Phys., 2026 doi: 10.1039/D6CP01056C
E. O. Gomes, I. Tranca, F. Tielens, M. Calatayud, Exploring the vibrational Raman modes of P–O–P bonds in oligomeric sodium metaphosphates: a comprehensive DFT study, Comput. Mater. Sci., 2026, 264, 114482. doi: 10.1016/j.commatsci.2026.114482.
E. O. Gomes, I. Tranca, J. Andrés, F. Tielens, Chemisorbed O2 and H2O–driven ROS generation on Ag13 cluster/SiO2 surface: a DFT study, Appl. Surf. Sci., 2026 729, 166280. doi: 10.1016/j.apsusc.2026.166280.
C. Titeca, Y. Jiang, F. De Proft, T.-C. Jagau, Density functional theory with complex absorbing potentials: a fast and accurate way of modeling metastable anions, J. Phys. Chem. Lett., 2026, 17, 3138-3193. doi: 10.1021/acs.jpclett.5c04034
A. Chikara, A. R. Veale, S. E. Brown, J. K. Woolley, F. De Proft, S. D. Pike, Switching on Photoreactivity in Ti4-oxo clusters by increasing the size of 1,n-alkane diolate bridging ligands, Chem. Sci., 2026, 17, 1870-1879. Doi: 10.1039/D5SC08522E
A. Bajaj, F. Heidar-Zadeh, T. Stuyver, S. Habershon, P.W. Ayers, F. De Proft, Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets, J. Comp. Chem., 2026, 47, e70365, DOI: https://doi.org/10.1002/jcc.70365
2025
F. Rodríguez, R. Francotte, B. Taudul, J. Wang, I. Tranca, D. Sorgeloos, E. Lozano Diz, M. Calatayud, F. Tielens, Advanced spectroscopic characterization of calcium carbonate polymorphs: Ab initio dynamic approaches and experimental Raman, Mater. Des. 2025, 256, 114165. doi:10.1016/j.matdes.2025.114165
L. Van Nyvel, M. Alonso, M. Solà, Effect of size, charge, and spin state on Hückel and Baird aromaticity in [N]annulenes, Chem. Sci. 2025, 16, 5613-5622. doi:10.1039/D4SC08225G
C. Titeca, G. P. Paran, F. De Proft, T.-C. Jagau, A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds, Phys. Chem. Chem. Phys. 2025, 27, 23487-23498. doi: 10.1039/D5CP00960J
B. Wang, P. Geerlings, F. Heidar-Zadeh, P. W. Ayers, F. De Proft, Exploring intrinsic bond properties with the Fukui matrix from conceptual density matrix functional theory. J. Chem. Theory Comput. 2025, 21, 1695-1708. doi:10.1021/acs.jctc.4c01627
2024
S. M. Quintero, L. Van Nyvel, N. Roig, J. Casado, M. Alonso, Electron Transport through Linear‑, Broken‑, and Cross-Conjugated Polycyclic Compounds, J. Phys. Chem. A 2024, 128, 6140-6157. doi:10.1021/acs.jpca.4c01588
C. Titeca, T.-C. Jagau, F. De Proft, Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment, J. Chem. Phys. 2024, 160, 064115. doi: 10.1063/5.0180011
B. Wang, P. Geerlings, F. Heidar-Zadeh, P. W. Ayers, F. De Proft, Slope of the delocalization function is proportional to analytical hardness. J. Phys. Chem. Lett. 2024, 15, 11259-11267. doi:10.1021/acs.jpclett.4c02263
B. Wang, S. Liu, M. Lei, F. De Proft, Steric effect and intrinsic electrophilicity and nucleophilicity from conceptual density functional theory and information-theoretic approach as quantitative probes of chemical reactions. Chem. Eur. J. 2024, 30, e202401295. doi:10.1002/chem.202401295
B. Wang, P. Geerlings, S. Liu, F. De Proft, Extending the scope of conceptual density functional theory with second order analytical methodologies. J. Chem. Theory Comput. 2024, 20, 1169-1184. doi:10.1021/acs.jctc.3c01184
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
