PUBLICATIONS

2017

D. Yu, C. Rong, T. Lu, P. K. Chattaraj, F. De Proft, S. Liu, Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory, Phys. Chem. Chem. Phys. 2017, 19, 18635-18645. doi:10.1039/C7CP03544F

I. Vránová, V. Kremláček, M. Erben, J. Turek, R. Jambor, A. Růžička, M. Alonso, L. Dostál, A comparative study of the structure and bonding in heavier pnictinidene complexes [(ArE)M(CO)n] (E = As, Sb and Bi; M = Cr, Mo, W and Fe), Dalton Trans. 2017, 46, 3556-3568. doi:10.1039/C7DT00095B

I. Vránová, M. Alonso, R. Jambor, A. Růžička, J. Turek, L. Dostál, Different Products of the Reduction of (N),C,N-Chelated Antimony(III) Compounds: Competitive Formation of Monomeric Stibinidenes versus 1H-2,1-Benzazastiboles, Chem. Eur. J. 2017, 23, 2340-2349. doi:10.1002/chem.201604142

J. Turek, B. Braïda, F. De Proft, Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach, Chem. Eur. J. 2017, 23, 14604-14613. doi:10.1002/chem.201703053

Y. Tsuji, T. Stuyver, S. Gunasekaran, L. Venkataraman, The Influence of Linkers on Quantum Interference: A Linker Theorem, J. Phys. Chem. C 2017, 121, 14451-14462. doi:10.1021/acs.jpcc.7b03493

J. Tremmel, L. Dostál, M. Erben, Z. Růžičková, J. Turek, F. De Proft, R. Jambor, Monomeric C ,N -Chelated Germanium Hydrides in N-C Bond Cleavage, Eur. J. Inorg. Chem. 2017, 2017, 3100-3104. doi:10.1002/ejic.201700355

J. L. Teunissen, F. De Proft, F. De Vleeschouwer, Tuning the HOMO-LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design, J. Chem. Theory Comput. 2017, 13, 1351-1365. doi:10.1021/acs.jctc.6b01074

T. Stuyver, T. Zeng, Y. Tsuji, S. Fias, P. Geerlings, F. De Proft, Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices, J. Phys. Chem. C 2017, 122, 3194-3200. doi:10.1021/acs.jpcc.7b10877

T. Stuyver, S. Fias, F. De Proft, P. Geerlings, Y. Tsuji, R. Hoffmann, Enhancing the conductivity of molecular electronic devices, J. Chem. Phys. 2017, 146, 092310-092310. doi:10.1063/1.4972992

T. Stuyver, N. Blotwijk, S. Fias, P. Geerlings, F. De Proft, Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths, ChemPhysChem 2017, 18, 3012-3022. doi: 10.1002/cphc.201700874

G. Skara, F. De Vleeschouwer, P. Geerlings, F. De Proft, B. Pinter, Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept, Sci. Rep. 2017, 7. doi:10.1038/s41598-017-16244-1

B. Pinter, A. Chankisjijev, P. Geerlings, J. N. Harvey, F. De Proft, Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis, Chem. Eur. J. 2017, 24, 5281-5292. doi:10.1002/chem.201704657

M. Novák, M. Bouška, L. Dostál, M. Lutter, K. Jurkschat, J. Turek, F. De Proft, Z. Růžičková, R. Jambor, Role of the Trichlorostannyl Ligand in Tin-Ruthenium Arene Complexes: Experimental and Computational Studies, Eur. J. Inorg. Chem. 2017, 2017, 1292-1300. doi:10.1002/ejic.201700098

S. L. C. Moors, X. Deraet, G. Van Assche, P. Geerlings, F. De Proft, Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model, Chem. Sci. 2017, 8, 680-688. doi:10.1039/C6SC03500K

C. Martin, S. L. C. Moors, M. Danielsen, C. Betti, C. Fabris, D. Sejer Pedersen, E. Pardon, M. Peyressatre, K. Fehér, J. C. Martins, J. Mosolff Mathiesen, M. C. Morris, N. Devoogdt, V. Caveliers, F. De Proft, J. Steyaert, S. Ballet, Rational Design of Nanobody80 Loop Peptidomimetics: Towards Biased β 2 Adrenergic Receptor Ligands, Chem. Eur. J. 2017, 23, 9632-9640. doi:10.1002/chem.201701321

A. K. Maity, J. Murillo, A. J. Metta-Magaña, B. Pinter, S. Fortier, A Terminal Iron(IV) Nitride Supported by a Super Bulky Guanidinate Ligand and Examination of Its Electronic Structure and Reactivity, J. Am. Chem. Soc. 2017, 139, 15691-15700. doi:10.1021/jacs.7b06919

Z. P. Haslak, E. Bozkurt, B. Dutagaci, F. De Proft, V. Aviyente, F. De Vleeschouwer, A DFT approach to discriminate the antagonist and partial agonist activity of ligands binding to the NMDA receptor, Mol. Phys. 2017, 116, 323-337. doi:10.1080/00268976.2017.1384579

S. Güryel, M. Walker, P. Geerlings, F. De Proft, M. R. Wilson, Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites, Phys. Chem. Chem. Phys. 2017, 19, 12959-12969. doi:10.1039/C7CP01552F

S. Güryel, M. Alonso, B. Hajgató, Y. Dauphin, G. Van Lier, P. Geerlings, F. De Proft, A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites, J. Mol. Model. 2017, 23. doi:10.1007/s00894-017-3214-2

L. N. Grant, B. Pinter, B. C. Manor, R. Suter, H. Grützmacher, D. J. Mindiola, A Planar Ti 2 P 2 Core Assembled by Reductive Decarbonylation of − O−C≡P and P−P Radical Coupling, Chem. Eur. J. 2017, 23, 6272-6276. doi:10.1002/chem.201701054

L. N. Grant, B. Pinter, B. C. Manor, H. Grützmacher, D. J. Mindiola, A Scandium‐Stabilized Diisophosphaethynolate Ligand: [OCPPCO] 4−, Angew. Chem. Int. Ed. 2017, 57, 1049-1052. doi:10.1002/anie.201710757

L. N. Grant, B. Pinter, T. Kurogi, M. E. Carroll, G. Wu, B. C. Manor, P. J. Carroll, D. J. Mindiola, Molecular titanium nitrides: nucleophiles unleashed, Chem. Sci. 2017, 8, 1209-1224. doi:10.1039/C6SC03422E

Y. Geboes, F. De Vleeschouwer, F. De Proft, W. A. Herrebout, Exploiting the σ-Hole Concept: An Infrared and Raman-Based Characterization of the S⋅⋅⋅O Chalcogen Bond between 2,2,4,4-Tetrafluoro-1,3-dithiethane and Dimethyl Ether, Chem. Eur. J. 2017, 23, 17384-17392. doi:10.1002/chem.201704406

Y. Geboes, F. De Proft, W. A. Herrebout, Taking the halogen bonding-hydrogen bonding competition one step further: complexes of difluoroiodomethane with trimethylphosphine, dimethyl sulfide and chloromethane, Acta Crystallogr. Sect. B: Struct. Sci. 2017, 73, 168-178. doi:10.1107/S2052520617001354

Y. Geboes, F. De Proft, W. A. Herrebout, Effect of Fluorination on the Competition of Halogen Bonding and Hydrogen Bonding: Complexes of Fluoroiodomethane with Dimethyl Ether and Trimethylamine, J. Phys. Chem. A 2017, 121, 4180-4188. doi:10.1021/acs.jpca.7b03206

S. Fias, T. Stuyver, Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules, J. Chem. Phys. 2017, 147, 184102-184102. doi:10.1063/1.5001924

S. Fias, F. Heidar-Zadeh, P. Geerlings, P. W. Ayers, Chemical transferability of functional groups follows from the nearsightedness of electronic matter, Proc. Natl. Acad. Sci. U. S. A. 2017, 114, 11633-11638. doi:10.1073/pnas.1615053114

S. Fias, F. Heidar-Zadeh, J. S. M. Anderson, P. W. Ayers, R. G. Parr, A reference-free stockholder partitioning method based on the force on electrons, J. Comput. Chem. 2017, 39, 1044-1050. doi:10.1002/jcc.25114

F. De Vleeschouwer, M. Denayer, B. Pinter, P. Geerlings, F. De Proft, Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis, J. Comput. Chem. 2017, 39, 557-572. doi:10.1002/jcc.25099

W. T. Borden, R. Hoffmann, T. Stuyver, B. Chen, Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?, J. Am. Chem. Soc. 2017, 139, 9010-9018. doi:10.1021/jacs.7b04232

N. Bodra, D. Young, L. Astolfi Rosado, A. Pallo, K. Wahni, F. De Proft, J. Huang, F. Van Breusegem, J. Messens, Arabidopsis thaliana dehydroascorbate reductase 2: Conformational flexibility during catalysis, Sci. Rep. 2017, 7. doi:10.1038/srep42494