PUBLICATIONS

2020

D. Yu, C. Rong, T. Lu, P. Geerlings, F. De Proft, M. Alonso, S. Liu, Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study, Phys. Chem. Chem. Phys.2020, 22, 4715-4730. doi:10.1039/C9CP06120G

T. Woller, A. Banerjee, N. Sylvetsky, G. Santra, X. Deraet, F. De Proft, J. M. L. Martin, M. Alonso, Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems, J. Phys. Chem. A 2020, 124, 2380-2397. doi:10.1021/acs.jpca.9b10880

Y. Weng, J. Vekeman, H. Zhang, L. Chou, M. Elskens, F. Tielens, Unravelling phosphate adsorption on hydrous ferric oxide surfaces at the molecular level, Chemosphere 2020, 261, 127776-127776. doi:10.1016/j.chemosphere.2020.127776

J. Verhoeven, X. Deraet, V. Pande, W. Sun, M. Alonso, F. De Proft, L. Meerpoel, J. W. Thuring, G. Verniest, Synthesis and Reactivity of Spirocarbocycles as Scaffolds for Nucleoside Analogues, J. Org. Chem. 2020, 85, 14989-15005. doi:10.1021/acs.joc.0c01825

J. Vekeman, F. Tielens, Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry, J. Nanomater. 2020, 10, 540-540. doi:10.3390/nano10030540

R. Van Lommel, J. Zhao, W. M. De Borggraeve, F. De Proft, M. Alonso, Molecular dynamics based descriptors for predicting supramolecular gelation, Chem. Sci. 2020, 11, 4226-4238. doi:10.1039/D0SC00129E

J. Vacek, M. Zatloukalová, J. Vrba, F. De Vleeschouwer, F. De Proft, M. Obluková, R. Sokolová, J. Pospíšil, Diferulate: A highly effective electron donor, J. Electroanal. Chem. 2020, 869, 113950-113950. doi:10.1016/j.jelechem.2020.113950

A.-J. Truyens, J. Vekeman, F. Tielens, A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry, Surf. Sci. 2020, 696, 121597-121597. doi:10.1016/j.susc.2020.121597

J. Tremmel, J. Tydlitát, L. Dostál, A. Růžička, X. Deraet, J. Turek, R. Jambor, Organogermanium(II) Hydrides as a Source of Highly Soluble LiH, Chem. Eur. J. 2020, 26, 6070-6075. doi:10.1002/chem.202000970

F. Tielens, M. Gierada, J. Handzlik, M. Calatayud, Characterization of amorphous silica based catalysts using DFT computational methods, Catal. Today 2020, 354, 3-18. doi:10.1016/j.cattod.2019.03.062

N. Sylvetsky, A. Banerjee, M. Alonso, J. M. L. Martin, Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel-Möbius Interconversions in Expanded Porphyrins, J. Chem. Theory Comput. 2020, 16, 3641-3653. doi:10.1021/acs.jctc.0c00297

Y. Su, K. Li, F. Tielens, J. Wang, Effect of sprayed techniques on the surface microstructure and in vitro behavior of nano-HAp coatings, Mater. Sci : C 2020, 117, 111318-111318. doi:10.1016/j.msec.2020.111318

T. Stuyver, R. Ramanan, D. Mallick, S. Shaik, Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues, Angew. Chem. Int. Ed. 2020, 59, 7915-7920. doi:10.1002/anie.201916592

T. Stuyver, F. De Proft, P. Geerlings, S. Shaik, How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective, J. Am. Chem. Soc. 2020, 142, 10102-10113. doi:10.1021/jacs.0c02390

K. Stawicka, M. Gierada, J. Gajewska, F. Tielens, M. Ziolek, The importance of residual water for the reactivity of MPTMS with silica on the example of SBA-15, Appl. Surf. Sci. 2020, 513, 145802-145802. doi:10.1016/j.apsusc.2020.145802

C. Siakati, R. Macchieraldo, B. Kirchner, F. Tielens, A. Peys, D. Seveno, Y. Pontikes, Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations, J. Non-Cryst. Solids 2020, 528, 119771-119771. doi:10.1016/j.jnoncrysol.2019.119771

S. Shaik, D. Danovich, J. Joy, Z. Wang, T. Stuyver, Electric-Field Mediated Chemistry: Uncovering and Exploiting the Potential of (Oriented) Electric Fields to Exert Chemical Catalysis and Reaction Control, J. Am. Chem. Soc. 2020, 142, 12551-12562. doi:10.1021/jacs.0c05128

M. Lukaczynska-Anderson, M. H. Mamme, A. Ceglia, K. Van den Bergh, J. De Strycker, F. De Proft, H. Terryn, J. Ustarroz, The role of hydrogen bond donor and water content on the electrochemical reduction of Ni2+ from solvents - an experimental and modelling study, Phys. Chem. Chem. Phys. 2020, 22, 16125-16135. doi:10.1039/D0CP02408B

K. Kurleto, F. Tielens, J. Handzlik, Isolated Molybdenum(VI) and Tungsten(VI) Oxide Species on Partly Dehydroxylated Silica: A Computational Perspective, J. Phys. Chem. C 2020, 124, 3002-3013. doi:10.1021/acs.jpcc.9b09586

M. Kořenková, V. Kremláček, M. Hejda, J. Turek, R. Khudaverdyan, M. Erben, R. Jambor, A. Růžička, L. Dostál, Hetero Diels-Alder Reactions of Masked Dienes Containing Heavy Group 15 Elements, Chem. Eur. J. 2020, 26, 1144-1154. doi:10.1002/chem.201904953

D. Kiani, S. Sourav, W. Taifan, M. Calatayud, F. Tielens, I. E. Wachs, J. Baltrusaitis, Existence and Properties of Isolated Catalytic Sites on the Surface of β-Cristobalite-Supported, Doped Tungsten Oxide Catalysts (WOx/β-SiO2, Na-WOx/β-SiO2, Mn-WOx/β-SiO2) for Oxidative Coupling of Methane (OCM): A Combined Periodic DFT and Experimental Study, ACS Catal. 2020, 10, 4580-4592. doi:10.1021/acscatal.9b05591

J. Joy, T. Stuyver, S. Shaik, Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions, J. Am. Chem. Soc. 2020, 142, 3836-3850. doi:10.1021/jacs.9b11507

P. Geerlings, E. Chamorro, P. K. Chattaraj, F. De Proft, J. L. Gázquez, S. Liu, C. Morell, A. Toro-Labbé, A. Vela, P. Ayers, Conceptual density functional theory: status, prospects, issues, Theor. Chem. Acc.2020, 139. doi:10.1007/s00214-020-2546-7

P. Geerlings, Autobiography of Paul Geerlings, J. Phys. Chem. A 2020, 124, 3503-3506. doi:10.1021/acs.jpca.0c02473

X. Deraet, L. Voets, R. Van Lommel, G. Verniest, F. De Proft, W. De Borggraeve, M. Alonso, Stereoselective Reductions of 3-Substituted Cyclobutanones: A Comparison between Experiment and Theory, J. Org. Chem. 2020, 85, 7803-7816. doi:10.1021/acs.joc.0c00464

T. Debroise, T. Sedzik, J. Vekeman, Y. Su, C. Bonhomme, F. Tielens, Morphology of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study, Cryst. Growth Des. 2020, 20, 3807-3815. doi:10.1021/acs.cgd.0c00119

T. Debroise, E. Colombo, G. Belletti, J. Vekeman, Y. Su, R. Papoular, N. S. Hwang, D. Bazin, M. Daudon, P. Quaino, F. Tielens, One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite, Cryst. Growth Des. 2020, 20, 2553-2561. doi:10.1021/acs.cgd.9b01679

T. Bettens, S. Pan, F. De Proft, G. Frenking, P. Geerlings, Alkaline Earth Metals Activate N 2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study, Chem. Eur. J. 2020, 26, 12785-12793. doi:10.1002/chem.202001585

T. Bettens, M. Alonso, P. Geerlings, F. De Proft, The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations, Chem. Sci. 2020, 11, 1431-1439. doi:10.1039/C9SC04507D

T. Bettens, M. Alonso, F. De Proft, T. A. Hamlin, F. M. Bickelhaupt, Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses, Chem. Eur. J. 2020, 26, 3884-3893. doi:10.1002/chem.202000272

Y. Berro, M. Badawi, F. El Haj Hassan, M. Kassir, F. Tielens, Water-silanol interactions on the amorphous silica surface: A dispersion-corrected DFT investigation, J. Mol. Liq. 2020, 320, 114496-114496. doi:10.1016/j.molliq.2020.114496

P. W. Ayers, P. K. Chattaraj, F. De Proft, A. Toro-Labbé, Tribute to Paul Geerlings, J. Phys. Chem. A 2020, 124, 5061-5062. doi:10.1021/acs.jpca.0c04347