PUBLICATIONS

2019

Y. A. Zulueta, P. Geerlings, F. Tielens, M. T. Nguyen, Lithium- and sodium-ion transport properties of Li2Ti6O13, Na2Ti6O13 and Li2Sn6O13, J. Solid State Chem. 2019, 279, 120930-120930. doi:10.1016/j.jssc.2019.120930

Y. A. Zulueta, P. Geerlings, F. Tielens, M. T. Nguyen, Influence of Oxygen-Sulfur Exchange on the Structural, Electronic, and Stability Properties of Alkali Hexastannates, J. Phys. Chem. C 2019, 123, 24375-24382. doi:10.1021/acs.jpcc.9b06295

D. Yu, T. Stuyver, C. Rong, M. Alonso, T. Lu, F. De Proft, P. Geerlings, S. Liu, Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory, Phys. Chem. Chem. Phys. 2019, 21, 18195-18210. doi:10.1039/C9CP01623F

T. Woller, P. Geerlings, F. De Proft, B. Champagne, M. Alonso, Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins, J. Phys. Chem. C 2019, 123, 7318-7335. doi:10.1021/acs.jpcc.8b10908

J. Wisniewska, H. Guesmi, M. Ziolek, F. Tielens, Stability of nanostructured silver-platinum alloys, J. Alloys Compd. 2019, 770, 934-941. doi:10.1016/j.jallcom.2018.08.208

B. Wei, F. Tielens, M. Calatayud, Understanding the Role of Rutile TiO2 Surface Orientation on Molecular Hydrogen Activation, J. Nanomater. 2019, 9, 1199-1199. doi:10.3390/nano9091199

V. Wedek, R. Van Lommel, C. G. Daniliuc, F. De Proft, U. Hennecke, Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes, Angew. Chem. Int. Ed. 2019, 58, 9239-9243. doi:10.1002/anie.201901777

S. Verlinden, T. Woller, F. De Proft, G. Verniest, M. Alonso, Towards the Design of Optically Active Thiophene S‐Oxides using Quantum Chemistry, Chem. Eur. J. 2019, 25, 2840-2851. doi:10.1002/chem.201805726

J. Verhoeven, F. De Vleeschouwer, H. Kong, K. Van Hecke, V. Pande, W. Sun, A. Vos, T. Wu, L. Meerpoel, J. W. Thuring, G. Verniest, Preparation of 4′‐Spirocyclobutyl Nucleoside Analogues as Novel and Versatile Adenosine Scaffolds, Chem. Eur. J. 2019, 25, 15419-15423. doi:10.1002/chem.201904574

J. Vekeman, J. Sánchez-Marín, A. Sánchez de Merás, I. Garcia Cuesta, N. Faginas-Lago, Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies, J. Phys. Chem. C 2019, 123, 28035-28047. doi:10.1021/acs.jpcc.9b07503

R. Van Lommel, L. A. J. Rutgeerts, W. M. De Borggraeve, F. De Proft, M. Alonso, Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach, ChemPlusChem 2019, 85, 266-266. doi:10.1002/cplu.201900686

J. Tremmel, M. Erben, L. Dostál, Z. Růžičková, J. Turek, R. Jambor, Reactivity of Monomeric N→Ge Coordinated Germanium(II) Hydrides, Eur. J. Inorg. Chem. 2019, 2019, 1884-1894. doi:10.1002/ejic.201900154

J. L. Teunissen, F. De Proft, F. De Vleeschouwer, Acceleration of Inverse Molecular Design by Using Predictive Techniques, J. Chem. Inf. Model. 2019, 59, 2587-2599. doi:10.1021/acs.jcim.8b00654

T. Stuyver, J. Huang, D. Mallick, D. Danovich, S. Shaik, TITAN: A Code for Modeling and Generating Electric Fields–Features and Applications to Enzymatic Reactivity, J. Comput. Chem. 2019, 41, 74-82. doi:10.1002/jcc.26072

T. Stuyver, D. Danovich, S. Shaik, Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence-Bond Perspective, J. Phys. Chem. A 2019, 123, 1851-1860. doi:10.1021/acs.jpca.9b01095

T. Stuyver, D. Danovich, S. Shaik, Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study, J. Phys. Chem. A 2019, 123, 7133-7141. doi:10.1021/acs.jpca.9b06096

T. Stuyver, D. Danovich, J. Joy, S. Shaik, External electric field effects on chemical structure and reactivity, WIRES Comput. Mol. Sci. 2019, 10. doi:10.1002/wcms.1438

T. Stuyver, D. Danovich, F. De Proft, S. Shaik, Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers, J. Am. Chem. Soc. 2019, 141, 9719-9730. doi:10.1021/jacs.9b04982

T. Stuyver, B. Chen, T. Zeng, P. Geerlings, F. De Proft, R. Hoffmann, Do Diradicals Behave Like Radicals?, Chem. Rev. 2019, 119, 11291-11351. doi:10.1021/acs.chemrev.9b00260

M. Solà, F. De Proft, F. M. Bickelhaupt, Special Collection: Computational Chemistry, ChemistryOpen 2019, 8, 814-816. doi:10.1002/open.201900197

F. Peccati, E. Desmedt, J. Contreras-García, A regression approach to accurate interaction energies using topological descriptors, Comput. Theor. Chem. 2019, 1159, 23-26. doi:10.1016/j.comptc.2019.05.002

R. Okamoto, T. Haraguchi, K. Nomura, Y. Maki, M. Izumi, Y. Kajihara, Regioselective α-Peptide Bond Formation Through the Oxidation of Amino Thioacids, Biochemistry 2019, 58, 1672-1678. doi:10.1021/acs.biochem.8b01239

I. C. Oğuz, H. Guesmi, D. Bazin, F. Tielens, Predicting the Activity of Nano-Transition-Metal DeNox Catalysts, J. Phys. Chem. C 2019, 123, 20314-20318. doi:10.1021/acs.jpcc.9b04796

M. H. Mamme, S. L. C. Moors, E. A. Mernissi Cherigui, H. Terryn, J. Deconinck, J. Ustarroz, F. De Proft, Water distribution at the electrified interface of deep eutectic solvents, Nanoscale Adv. 2019, 1, 2847-2856. doi:10.1039/C9NA90039J

V. Kremláček, M. Erben, R. Jambor, A. Růžička, J. Turek, E. Rychagova, S. Ketkov, L. Dostál, From a 2,1‐Benzazaarsole to Elusive 1‐Arsanaphthalenes in One Step, Chem. Eur. J. 2019, 25, 5668-5671. doi:10.1002/chem.201900805

E. P. Hessou, M. Ponce-Vargas, J.-B. Mensah, F. Tielens, J. C. Santos, M. Badawi, Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study, J. Nanomater. 2019, 9, 715-715. doi:10.3390/nano9050715

D. Guillermin, T. Debroise, P. Trigueiro, L. de Viguerie, B. Rigaud, F. Morlet-Savary, S. Balme, J.-M. Janot, F. Tielens, L. Michot, J. Lalevee, P. Walter, M. Jaber, New pigments based on carminic acid and smectites: A molecular investigation, Dyes Pigm. 2019, 160, 971-982. doi:10.1016/j.dyepig.2018.07.021

F. Guégan, T. Pigeon, F. De Proft, V. Tognetti, L. Joubert, H. Chermette, P. W. Ayers, D. Luneau, C. Morell, Understanding Chemical Selectivity through Well Selected Excited States, J. Phys. Chem. A 2019, 124, 633-641. doi:10.1021/acs.jpca.9b09978

J. Gu, W. Wu, T. Stuyver, D. Danovich, R. Hoffmann, Y. Tsuji, S. Shaik, Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?, J. Am. Chem. Soc. 2019, 141, 6030-6047. doi:10.1021/jacs.9b01420

M. Gierada, F. De Proft, M. Sulpizi, F. Tielens, Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface, J. Phys. Chem. C 2019, 123, 17343-17352. doi:10.1021/acs.jpcc.9b04137

P. Geerlings, S. Fias, T. Stuyver, P. Ayers, R. Balawender, F. De Proft, New Insights and Horizons from the Linear Response Function in Conceptual DFT, Density Functional Theory 2019. doi:10.5772/intechopen.80280

A. Douhal, M. Anpo, F. Tielens, Characterization of Amorphous Silica Based Materials Using DFT Computational Methods. Elsevier: 2019; pp 351-351.

X. Deraet, T. Woller, R. Van Lommel, F. De Proft, G. Verniest, M. Alonso, A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones, ChemistryOpen 2019, 8, 788-806. doi:10.1002/open.201900085

T. Bettens, M. Alonso, P. Geerlings, F. De Proft, Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties, Phys. Chem. Chem. Phys. 2019, 21, 7378-7388. doi:10.1039/C8CP07349J

H. Bauer, K. Thum, M. Alonso, C. Fischer, S. Harder, Alkene Transfer Hydrogenation with Alkaline‐Earth Metal Catalysts, Angew. Chem. Int. Ed. 2019, 58, 4248-4253. doi:10.1002/anie.201813910

R. Balawender, M. Lesiuk, F. De Proft, C. Van Alsenoy, P. Geerlings, Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept, Phys. Chem. Chem. Phys. 2019, 21, 23865-23879. doi:10.1039/C9CP03935J

F. Aouidat, S. Boumati, M. Khan, F. Tielens, B.-T. Doan, J. Spadavecchia, Design and Synthesis of Gold-Gadolinium-Core-Shell Nanoparticles as Contrast Agent: a Smart Way to Future Nanomaterials for Nanomedicine Applications, Int. J. Nanomedicine 2019, Volume 14, 9309-9324. doi:10.2147/IJN.S224805