PUBLICATIONS

2022

J. Vekeman, Q. Wang, X. Deraet, D. Bazin, F. De Proft, H. Guesmi, F. Tielens, Synergistic effects in the activity of nano-transition-metal clusters Pt₁₂M (M=Ir, Ru or Rh) for NO dissociation, ChemPhysChem 2022, 23, e202200374. doi:10.1002/cphc.202200374

F. De Proft, P. Geerlings, F. Heider-Zadeh, P.W. Ayers, Conceptual density functional theory, in Reference module in chemistry, molecular sciences and chemical engineering, Elsevier, 2022. doi:10.1016/B978-0-12-821978-2.00025-8

A.M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P.W. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cancès, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F. De Proft, J.F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H.J.A. Jensen, E.R. Johnson, R.O. Jones, M. Kaupp, A.M. Köster, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J.P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D.R. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, J. Sun, E. Tellgren, D.J. Tozer, S.B. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, X. Xu, W. Yang, DFT exchange: Sharing perspectives on the workhorse of quantum chemistry and materials science, Phys. Chem. Chem. Phys. 2022, 24, 28700-28781. doi:10.1039/D2CP02827A 

G.L. Parker, R. Van Lommel, N. Roig, M. Alonso, A.B. Chaplin, Modulation of metal carbonyl stretching frequencies in the second coordination sphere through the internal Stark effect, Chem. Eur. J. 2022, 28, e202202283. doi:10.1002/chem.202202283

R. Van Lommel, J. Van Hooste, J. Vandaele, G. Steurs, T. Van der Donck, F. De Proft, S. Rocha, D. Sakellariou, M. Alonso, W.M. De Borggraeve, Does supramolecular gelation require an external trigger?, Gels 2022, 8, 813. doi:10.3390/gels8120813

C. Titeca, F. De Proft, T.-C. Jagau, Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges, J. Chem. Phys. 2022, 157, 214106. doi:10.1063/5.0128503

D. Vitek, A. Ruzicka, L. Vermeersch, L. Dostal, J. Turek, R. Jambor, Reactivity of a N-coordinated germylene-borane complex: From Ge→B to Ge→Ga coordination, Chem. Eur. J. 2022, 28, e202202639. doi:10.1002/chem.202202639

P. Geerlings, From density functional theory to conceptual density functional theory and biosystems, Pharmaceuticals 2022, 15, 1112. doi:10.3390/ph15091112

S. Fias, P.W. Ayers, F. De Proft, P. Geerlings, Properties of the density functional response kernels and its implications on chemistry, J. Chem. Phys. 2022, 157, 114102. doi:10.1063/5.0094653

P. Geerlings, Historic overview, in Towards a new chemical reactivity theory, ed. S. Liu, Wiley-VCH, Weinheim, 2022. doi:10.1002/9783527829941.ch1

P. Geerlings, The linear response function, in Towards a new chemical reactivity theory, ed. S. Liu, Wiley-VCH, Weinheim, 2022. doi:10.1002/9783527829941.ch16

F. De Proft, Basic functions, in Towards a new chemical reactivity theory, ed. S. Liu, Wiley-VCH, Weinheim, 2022. doi:10.1002/9783527829941.ch2

T. Bettens, F. De Proft, Mechanical force, in Towards a new chemical reactivity theory, ed. S. Liu, Wiley-VCH, Weinheim, 2022. doi:10.1002/9783527829941.ch13

J. Eeckhoudt, T. Bettens, P. Geerlings, R. Cammi, B. Chen, M. Alonso, F. De Proft, Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms, Chem. Sci. 2022, 13, 9329-9350. doi:10.1039/D2SC00641C

R. Francotte, T.J. Irons, A.M. Teale, F. De Proft, P. Geerlings, Extending conceptual DFT to include external variables: The influence of magnetic fields, Chem. Sci. 2022, 13, 5311-5324. doi:10.1039/D1SC07263C

A. Moussadik, M. Halim, S. Arsalane, F. Tielen, M. Kacimi, A. El Hamidi, In situ synthesis of selfsupported Ag NPs on AgZr₂(PO₄)₃ NASICON type phosphate: Application in catalytic reduction of 4-nitrophenol, Mater. Res. Bull. 2022, 150, 111764. doi:10.1016/j.materresbull.2022.111764

J.L. Nuñez, G.D. Belletti, F. Tielens, P. Quaino, Structure-reactivity relationship of Pt_n (n = 1,3,7) nanoparticles supported on (5,5) CNT: An ab Initio study, Top. Catal. 2022, 65, 926-933. doi:10.1007/s11244-022-01613-6

J.R. Fernández-Gamboa, F. Tielens, Y.A. Zulueta, Theoretical study of Li₂Ti₆O₁₃, Li₂Sn₆O₁₃ and Li₂Zr₆O₁₃ as possible cathode in Li-ion batteries, Mater. Sci. Semicond. Process. 2022, 152, 107074. doi:10.1016/j.mssp.2022.107074

R. Van Lommel, T. Bettens, T.M.A. Barlow, J. Bertouille, S. Ballet, F. De Proft, A quantum chemical deep-dive into the π-π interactions of 3-methylindole and its halogenated derivatives—Towards an improved ligand design and tryptophan stacking, Pharmaceuticals 2022, 15, 935. doi:10.3390/ph15080935

M. Aman, L. Dostal, Z. Ruzickova, J. Turek, R. Jambor, Sn,P-peri-substituted naphthalene as a ligand for transition metals, Organometallics 2022, 41, 2327-2341. doi:10.1021/acs.organomet.2c00293

R. O. Iakovenko, D. Chrenko, J. Kristek, E. Desmedt, F. Zalesak, F. De Vleeschouwer, J. Pospisil, Heteroaryl sulfonamide synthesis: Scope and limitations, Org. Biomol. Chem. 2022, 20, 3154-3159. doi:10.1039/D2OB00345G

D. Bazin, J. Vekeman, Q. Wang, X. Deraet, F. De Proft, H. Guesmi, F. Tielens, Nanostructured materials and heterogeneous catalysis: A succinct review regarding DeNox catalysis, C.R. Chim. 2022, 25, 1-8. doi:10.5802/crchim.163

B.-Y. Li, L. Voets, R. Van Lommel, F. Hoppenbrouwers, M. Alonso, S. H. L. Verhelst, W. M. De Borggraeve, J. Demaerel, SuFEx-enabled, chemoselective synthesis of triflates, triflamides and triflimidates, Chem. Sci. 2022, 13, 2270-2279. doi:10.1039/D1SC06267K

M. Bocus, L. Vanduyfhuys, F. De Proft, B. M. Weckhuysen, V. Van Speybroeck, Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions, JACS Au 2022, 2, 502-514. doi:10.1021/jacsau.1c00544

S. Das, B. De Tobel, M. Alonso, C. Corminboeuf, Uncovering the activity of alkaline earth metal hydrogenation catalysis trough molecular volcano plots, Top. Catal. 2022, 65, 289-295. doi:10.1007/s11244-021-01480-7

J. Mangialetto, K. Gorissen, L. Vermeersch, B. Van Mele, N. Van den Brande, F. De Vleeschouwer, Hydrogen-bond-assisted Diels–Alder kinetics or self-Healing in reversible Polymer networks? A combined experimental and theoretical study, Molecules 2022, 27, 1961. doi:10.3390/molecules27061961

R. Van Lommel, R. H. Verschueren, W. M. De Borggraeve, F. De Vleeschouwer, T. Stuyver, Can the philicity of radicals be influenced by oriented external electric fields?, Org. Lett. 2022, 24, 1-5. doi:10.1021/acs.orglett.1c02935

A. Moussadik, F. S. Brigiano, F. Tielens, M. Halim, M. Kacimi, A. El Hamidi, Self-supported Ag nanoparticles on AgTi₂(PO₄)₃for hazardous dyes reduction in industrial wastewater, J. Environ. Chem. Eng. 2022, 10, 106939. doi:10.1016/j.jece.2021.106939