PUBLICATIONS

2018

D. Yu, C. Rong, T. Lu, F. De Proft, S. Liu, Aromaticity study of benzene-fused fulvene derivatives using the information-theoretic approach in density functional reactivity theory, Acta. Phys. Sin. 2018, 34, 639-649. doi:10.3866/PKU.WHXB201710231

D. Yu, C. Rong, T. Lu, F. De Proft, S. Liu, Baird’s Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity, ACS Omega 2018, 3, 18370-18379. doi:10.1021/acsomega.8b02881

T. M. Woller, P. Geerlings, F. De Proft, M. Alonso Giner, J. Contreras-Garcia, Understanding Structure-Property Relationships in Extended Octaphyrins. In Theoretical and Quantum Chemistry at the 21st Century, Carbo, R.; Chakraborty, T., Eds. Apple Academic Press: 2018.

T. Woller, P. Geerlings, F. De Proft, B. Champagne, M. Alonso, Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids, Molecules 2018, 23, 1333-1333. doi:10.3390/molecules23061333

R. Van Lommel, S. L. C. Moors, F. De Proft, Solvent and Autocatalytic Effects on the Stabilisation of the σ-Complex during Electrophilic Aromatic Chlorination, Chem. Eur. J. 2018, 24, 7044-7050. doi:10.1002/chem.201800385

N. W. Suek, M. C. Guillaume, J.-Y. P. Delannoy, F. Tielens, Characterization of hydroxylated amorphous silica: a numerical approach, Adsorption 2018, 24, 267-278. doi:10.1007/s10450-018-9936-3

T. Stuyver, T. Zeng, Y. Tsuji, P. Geerlings, F. De Proft, Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length, Nano Lett. 2018, 18, 7298-7304. doi:10.1021/acs.nanolett.8b03503

T. Stuyver, M. Perrin, P. Geerlings, F. De Proft, M. Alonso, Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes, J. Am. Chem. Soc. 2018, 140, 1313-1326. doi:10.1021/jacs.7b09464

T. Stuyver, P. Geerlings, F. De Proft, M. Alonso, Toward the Design of Bithermoelectric Switches, J. Phys. Chem. C 2018, 122, 24436-24444. doi:10.1021/acs.jpcc.8b07753

T. Stuyver, S. Fias, P. Geerlings, F. De Proft, M. Alonso, Qualitative Insights into the Transport Properties of Hückel/Möbius (Anti)Aromatic Compounds: Application to Expanded Porphyrins, J. Phys. Chem. C 2018, 122, 19842-19856. doi:10.1021/acs.jpcc.8b01424

T. Siodla, I. Sobczak, M. Ziolek, F. Tielens, Theoretical and experimental insight into zinc loading on mesoporous silica, Microporous Mesoporous Mater. 2018, 256, 199-205. doi:10.1016/j.micromeso.2017.08.008

E. Scerri, G. Restrepo, P. Geerlings, The Periodic Table retrieved from Density Functional Theory based Concepts. Oxford University Press: 2018; pp 152-176.

I. Petit, G. D. Belletti, T. Debroise, M. J. Llansola-Portoles, I. T. Lucas, C. Leroy, C. Bonhomme, L. Bonhomme-Coury, D. Bazin, M. Daudon, E. Letavernier, J. P. Haymann, V. Frochot, F. Babonneau, P. Quaino, F. Tielens, Vibrational Signatures of Calcium Oxalate Polyhydrates, ChemistrySelect 2018, 3, 8801-8812. doi:10.1002/slct.201801611

N. Marien, B. N. Reddy, F. De Vleeschouwer, S. Goderis, K. Van Hecke, G. Verniest, Metal-Free Cyclization of ortho -Nitroaryl Ynamides and Ynamines towards Spiropseudoindoxyls, Angew. Chem. Int. Ed. 2018, 57, 5660-5664. doi:10.1002/anie.201800340

M. H. Mamme, S. L. C. Moors, H. Terryn, J. Deconinck, J. Ustarroz, F. De Proft, Atomistic Insight into the Electrochemical Double Layer of Choline Chloride-Urea Deep Eutectic Solvents: Clustered Interfacial Structuring, J. Phys. Chem. Lett. 2018, 9, 6296-6304. doi:10.1021/acs.jpclett.8b01718

V. Kremláček, J. Hyvl, W. Y. Yoshida, A. Růžička, A. L. Rheingold, J. Turek, R. P. Hughes, L. Dostál, M. F. Cain, Heterocycles Derived from Generating Monovalent Pnictogens within NCN Pincers and Bidentate NC Chelates: Hypervalency versus Bell-Clappers versus Static Aromatics, Organometallics 2018, 37, 2481-2490. doi:10.1021/acs.organomet.8b00290

M. Kořenková, V. Kremláček, M. Erben, R. Jirásko, F. De Proft, J. Turek, R. Jambor, A. Růžička, I. Císařová, L. Dostál, Heavier pnictinidene gold(i) complexes, Dalton Trans. 2018, 47, 14503-14514. doi:10.1039/C8DT03022G

D. Kiani, G. Belletti, P. Quaino, F. Tielens, J. Baltrusaitis, Structure and Vibrational Properties of Potassium-Promoted Tungsten Oxide Catalyst Monomeric Sites Supported on Alumina (K2O/WO3/Al2O3) Characterized Using Periodic Density Functional Theory, J. Phys. Chem. C 2018, 122, 24190-24201. doi:10.1021/acs.jpcc.8b08214

P. Geerlings, F. De Proft, S. Fias, Analogies between density functional theory response kernels and derivatives of thermodynamic state functions, Acta. Phys. Sin. 2018, 34, 699-707. doi:10.3866/PKU.WHXB201711221

Y. Geboes, F. De Proft, W. A. Herrebout, Towards a better understanding of the parameters determining the competition between bromine halogen bonding and hydrogen bonding: An FTIR spectroscopic study of the complexes between bromodifluoromethane and trimethylamine, J. Mol. Struct. 2018, 1165, 349-355. doi:10.1016/j.molstruc.2018.03.123

I. L. Geada, I. Petit, M. Sulpizi, F. Tielens, Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale, Surf. Sci. 2018, 677, 271-277. doi:10.1016/j.susc.2018.07.006

C. Gadais, K. Van Holsbeeck, S. Moors, K. Fehér, J. Pytkowicz, J. Martins, F. De Proft, D. Tourwé, T. Brigaud, C. Martin, G. Chaume, S. Ballet, Trifluoromethylated proline surrogates as part of ‘Pro-Pro’ turn-inducingtemplates for the design of b -hairpin mimetics, J. Pept. Sci. 2018, 5117-5117. doi:10.17952/35EPS.2018.168

S. Fias, K. Y. S. Chang, O. A. von Lilienfeld, Alchemical Normal Modes Unify Chemical Space, J. Phys. Chem. Lett. 2018, 10, 30-39. doi: 10.1021/acs.jpclett.8b02805

M. Dolci, D. Toulemon, Z. Chaffar, J.-L. Bubendorff, F. Tielens, M. Calatayud, S. Zafeiratos, S. Begin-Colin, B. P. Pichon, Nanoparticle Assembling through Click Chemistry Directed by Mixed SAMs for Magnetic Applications, ACS Appl. Nano Mater. 2018, 2, 554-565. doi:10.1021/acsanm.8b02152

E. Colombo, G. Belletti, F. Tielens, P. Quaino, Induced electronic changes at the fluorinated polyphenylthiols on nanostructured Au(1 1 1) interfaces, Appl. Surf. Sci. 2018, 452, 141-147. doi:10.1016/j.apsusc.2018.05.008

E. A. M. Cherigui, K. Sentosun, M. H. Mamme, M. Lukaczynska, H. Terryn, S. Bals, J. Ustarroz, On the Control and Effect of Water Content during the Electrodeposition of Ni Nanostructures from Deep Eutectic Solvents, J. Phys. Chem. C 2018, 122, 23129-23142. doi:10.1021/acs.jpcc.8b05344

I. Casademont-Reig, T. Woller, J. Contreras-García, M. Alonso, M. Torrent-Sucarrat, E. Matito, New electron delocalization tools to describe the aromaticity in porphyrinoids, Phys. Chem. Chem. Phys. 2018, 20, 2787-2796. doi:10.1039/C7CP07581B

H. Bauer, M. Alonso, C. Fischer, B. Rösch, H. Elsen, S. Harder, Simple Alkaline‐Earth Metal Catalysts for Effective Alkene Hydrogenation, Angew. Chem. Int. Ed. 2018, 57, 15177-15182. doi:10.1002/anie.201810026

H. Bauer, M. Alonso, C. Färber, H. Elsen, J. Pahl, A. Causero, G. Ballmann, F. De Proft, S. Harder, Imine hydrogenation with simple alkaline earth metal catalysts, Nat. Catal. 2018, 1, 40-47. doi:10.1038/s41929-017-0006-0

R. Balawender, M. Lesiuk, F. De Proft, P. Geerlings, Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60, J. Chem. Theory Comput. 2018, 14, 1154-1168. doi:10.1021/acs.jctc.7b01114

G. N. Angilella, C. Amovilli, R. Balawender, A. Holas, F. De Proft, C. Van Alsenoy, P. Geerlings, Alchemical Derivatives of Atoms: a Walk through the Periodic Table. Springer: 2018.

E. Andris, P. C. Andrikopoulos, J. Schulz, J. Turek, A. Růžička, J. Roithová, L. Rulíšek, Aurophilic Interactions in [(L)AuCl]...[(L′)AuCl] Dimers: Calibration by Experiment and Theory, J. Am. Chem. Soc. 2018, 140, 2316-2325. doi:10.1021/jacs.7b12509