PUBLICATIONS

2021

Conceptual and computational DFT-based in silico fragmentation method for the identification of metabolite mass spectra, Chem. Methods 2021, 1, 101-115. doi:10.1002/cmtd.202000047

E. Desmedt, T. Woller, J. L. Teunissen, F. De Vleeschouwer, M. Alonso, Fine-tuning of nonlinear optical contrasts of hexaphyrin-based molecular switches using inverse design, Front. Chem. 2021, 9, 786036. doi:10.3389/fchem.2021.786036

T. Bettens, V. Lacanau, R. Van Lommel, T. De Maeseneer, W. Vandeplassche, J. Bertouille, J. Brancart, T. M. A. Barlow, T. Woller, N. Van den Brande, P. Moldenaers, F. De Proft, A. Madder, R. Hoogenboom, C. Martin, S. Ballet, M. Alonso, Towards the understanding of halogenation in peptide hydrogels: A quantum chemical approach, Mater. Adv. 2021, 2, 4792-4802. doi:10.1039/D1MA00455G

R. Van Lommel, W. M. De Borggraeve, F. De Proft, M. Alonso, Computational tools to rationalize and predict the self-assembly behavior of supramolecular gels, Gels 2021, 7, 87-105. doi:10.3390/gels7030087

M. Aman, L. Dostal, A. Ruzicka, J. Tydlitat, J. Beckmann, J. Turek, R. Jambor, Sn,P-coordinated Ru cation: A robust catalyst for aerobic oxidations of benzylamine and benzyl alcohol, Chem. Commun. 2021, 57, 12992-12995. doi:10.1039/D1CC06173A

M. Novak, J. Turek, Y. Milasheuskaya, Z. Ruzickova, S. Podzimek, R. Jambor, N-Donor stabilized tin(II) cations as efficient ROP catalysts for the synthesis of linear and star-shaped PLAs via the activated monomer mechanism, Dalton Trans. 2021, 50, 16039-16052. doi:10.1039/D1DT02658E

M. Denayer, J. Vekeman, F. Tielens, F. De Proft, Towards a predictive model for polymer solubility using the noncovalent interaction index: Polyethylene as a case study, Phys. Chem. Chem. Phys. 2021, 23, 25374-25387. doi:10.1039/D1CP04346C

D. Bazin, M. Rabant, J. Mathurin, M. Petay, A. Deniset-Besseau, A. Dazzi, Y. Su, E. P. Hessou, F. Tielens, F. Borondics, M. Livrozet, E. Bouderlique, J.-P. Haymann, E. Letavernier, V. Frochot, M. Daudon, Cystinuria and cystinosis are usually related to L-cystine: is this really the case for cystinosis? A physicochemical investigation at micrometre and nanometre scale, C. R. Chim. 2021, 24, 1-14. doi:10.5802/crchim.135

Y. Su, K. Li, J. Vekeman, E. P. Hessou, F. Tielens, J. Wang, Study on the biological behaviors of Ca—P coatings with different morphology on carbon/carbon composites, Mater. Sci. Eng. C 2021, 129, 112391. doi:10.1016/j.msec.2021.112391

J. Vekeman, J. Torres, C. E. David, E. Van de Perre, K. M. Wissing, E. Letavernier, D. Bazin, M. Daudon, A. Pozdzik, F. Tielens, In search of an efficient complexing agent for oxalates and phosphates: A quantum chemical study, Nanomaterials 2021, 11, 1763. doi:10.3390/nano11071763

D. Bazin, E. Bouderlique, M. Daudon, V. Frochot, J.-P. Haymann, E. Letavernier, F. Tielens, R. Weil, Scanning electron microscopy—A powerful imaging technique for the clinician, C. R. Chim. 2021, 24, 1-24. doi:10.5802/crchim.101

Q. Wang, B. Zhu, F. Tielens, D. Tichit, H. Guesmi, Mapping surface segregation of single-atom Pt dispersed in M surfaces (M = Cu, Ag, Au, Ni, Pd, Co, Rh and Ir) under hydrogen pressure at various temperatures, Appl. Surf. Sci. 2021, 548, 149217-149217. doi:10.1016/j.apsusc.2021.149217

R. Van Lommel, J. Bock, C. G. Daniliuc, U. Hennecke, F. De Proft, A dynamic picture of the halolactonization reaction through a combination of ab initio metadynamics and experimental investigations, Chem. Sci. 2021, 12, 7746-7757. doi:10.1039/D1SC01014J

F. Tielens, J. Vekeman, D. Bazin, M. Daudon, Opportunities given by density functional theory in pathological calcifications, C. R. Chim. 2021, 24, 1-10. doi:10.5802/crchim.78

L. Sellaoui, E. P. Hessou, M. Badawi, M. S. Netto, G. L. Dotto, L. F. O. Silva, F. Tielens, J. Ifthikar, A. Bonilla-Petriciolet, Z. Chen, Trapping of Ag+, Cu2+, and Co2+ by faujasite zeolite Y: New interpretations of the adsorption mechanism via DFT and statistical modeling investigation, Chem. Eng. Sci. 2021, 420, 127712-127712. doi:10.1016/j.cej.2020.127712

A. Pozdzik, C. David, J. Vekeman, F. Tielens, M. Daudon, Lanthanum carbonate to control plasma and urinary oxalate level in type 1 primary hyperoxaluria?, IJU Case Reports 2021, 4, 235-238. doi:10.1002/iju5.12296

S. Medina Rivero, P. García Arroyo, L. Li, S. Gunasekaran, T. Stuyver, M. J. Mancheño, M. Alonso, L. Venkataraman, J. L. Segura, J. Casado, Single-molecule conductance in a unique cross-conjugated tetra(aminoaryl)ethene, Chem. Commun. 2021, 57, 591-594. doi:10.1039/D0CC07124B

C. Leroy, L. Bonhomme-Coury, C. Gervais, F. Tielens, F. Babonneau, M. Daudon, D. Bazin, E. Letavernier, D. Laurencin, D. Iuga, J. V. Hanna, M. E. Smith, C. Bonhomme, A novel multinuclear solid state NMR approach for the characterization of kidney stones, J. Magn. Reson. 2021. doi:10.5194/mr-2021-38

B. G. Koushik, N. Van den Steen, M. H. Mamme, Y. Van Ingelgem, H. Terryn, Review on modelling of corrosion under droplet electrolyte for predicting atmospheric corrosion rate, J. Mater. Sci. Technol. 2021, 62, 254-267. doi:10.1016/j.jmst.2020.04.061

R. Van Lommel, P. Geerlings, T. Stuyver, S. L. Moors, F. De Proft, Electrophilic Aromatic Substitution: from Isolated Reactant Approaches to Chemical Reactivity in Solvent, in Chemical Reactivity: Theories, Principles, Approaches, ed. S. Kaya, L. von Szentpaly, Elesevier, Amsterdam, 2021.

R. Balawender, P. Geerlings, Exploring Chemical Space with Alchemical Derivatives, in Chemical Reactivity: Theories, Principles, Approaches, ed. S. Kaya, L. von Szentpaly, Elesevier, Amsterdam, 2021.

X. Deraet, J. Turek, M. Alonso, F. Tielens, S. Cottenier, P. W. Ayers, B. M. Weckhuysen, F. De Proft, Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation, Chem. Eur. J. 2021, 27, 6050-6063. doi:10.1002/chem.202004660

F. De Vleeschouwer, F. De Proft, Ö. Ergün, W. Herrebout, P. Geerlings, A Combined Experimental/Quantum-Chemical Study of Tetrel, Pnictogen, and Chalcogen Bonds of Linear Triatomic Molecules, Molecules 2021, 26, 6767. doi:10.3390/molecules26226767

T. Clarys, T. Stuyver, F. De Proft, P. Geerlings, Extending conceptual DFT to include additional variables: oriented external electric field, Phys. Chem. Chem. Phys. 2021, 23, 990-1005. doi:10.1039/D0CP05277A

P. Geerlings, D. J.Tozer, F. De Proft, Conceptual DFT and Confinement, in Chemical Reactivity in Confined Systems: Theory, Modelling and Applications, ed. P. K. Chattaraj, D. Chakraborty, John Wiley & Sons, Inc., Hoboken, New Jersey, 2021. doi:10.1002/9781119683353.ch3

T. Bettens, M. Hoffmann, M. Alonso, P. Geerlings, A. Dreuw, F. De Proft, Mechanochemically Triggered Topology Changes in Expanded Porphyrins, Chem. Eur. J. 2021, 27, 3397-3406. doi:10.1002/chem.202003869

T. Bettens, J. Eeckhoudt, M. Hoffmann, M. Alonso, P. Geerlings, A. Dreuw, F. De Proft, Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations, J. Org. Chem. 2021, 86, 7477-7489. doi:10.1021/acs.joc.1c00482

D. Bazin, R. J. Papoular, E. Elkaim, R. Weil, D. Thiaudière, C. Pisapia, B. Ménez, N. S. Hwang, F. Tielens, M. Livrozet, E. Bouderlique, J.-P. Haymann, E. Letavernier, L. Hennet, V. Frochot, M. Daudon, Whitlockite structures in kidney stones indicate infectious origin: a scanning electron microscopy and Synchrotron Radiation investigation, C. R. Chim. 2021, 24, 1-12. doi:10.5802/crchim.80

M. Alonso, I. Fernández, Quantifying aromaticity according to the energetic criterion, Aromaticity 2021, 195-235. doi:10.1016/B978-0-12-822723-7.00006-6