Scientific output
2011
A. Vlandas, C. P. Ewels, G. Van Lier, Controlling fullerene addition sequences, regioselectivity and magic numbers via metal encapsulation, Chem. Commun. 2011, 47, 7051. doi:10.1039/c1cc11072a
H. Vaňkátová, L. Broeckaert, F. De Proft, R. Olejník, J. Turek, Z. Padělková, A. Růžička, Tetrylenes Chelated by Hybrid Amido-Amino Ligand: Derivatives of 2-[(N,N-Dimethylamino)methyl]aniline, lnorg. Chem. 2011, 50, 9454-9464. doi:10.1021/ic2011056
N. Van den Brande, C. Koning, P. Geerlings, G. Van Lier, G. Van Assche, B. Van Mele, Partially miscible polystyrene/polymethylphenylsiloxane blends for nanocomposites, J. Therm. Anal. Calorim. 2011, 105, 775-781. doi:10.1007/s10973-011-1473-1
R. Seidel, S. Thürmer, J. Moens, P. Geerlings, J. Blumberger, B. Winter, Valence Photoemission Spectra of Aqueous Fe2+/3+ and [Fe(CN)6]4-/3- and Their Interpretation by DFT Calculations, J. Phys. Chem. B 2011, 115, 11671-11677. doi:10.1021/jp203997p
R. Seidel, S. Thürmer, J. Moens, P. Geerlings, J. Blumberger, B. Winter, Valence Photoemission Spectra of Aqueous Fe2+/3+ and [Fe(CN)6]4–/3– and Their Interpretation by DFT Calculations, J. Phys. Chem. B 2011, 115, 11671-11677. doi:10.1021/jp203997p
G. Roos, J. Messens, Protein sulfenic acid formation: From cellular damage to redox regulation, Free Radical Biol. Med. 2011, 51, 314-326. doi:10.1016/j.freeradbiomed.2011.04.031
B. Pinter, A. Demšar, D. Urankar, F. De Proft, J. Košmrlj, Conformational fluxionality in a palladium(II) complex of flexible click chelator 4-phenyl-1-(2-picolyl)-1,2,3-triazole: A dynamic NMR and DFT study, Polyhedron 2011, 30, 2368-2373. doi:10.1016/j.poly.2011.05.015
J. T. Muya, F. De Proft, P. Geerlings, M. T. Nguyen, A. Ceulemans, Theoretical Study on the Regioselectivity of the B80 Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices, J. Phys. Chem. A 2011, 115, 9069-9080. doi:10.1021/jp2050367
A. Krishtal, K. Vannomeslaeghe, D. Geldof, C. Van Alsenoy, P. Geerlings, Importance of anisotropy in the evaluation of dispersion interactions, Phys. Rev. A 2011, 83. doi:10.1103/PhysRevA.83.024501
A. Kolocouris, N. Zervos, F. De Proft, A. Koch, Improper Hydrogen Bonded Cyclohexane C-Hax···Yax Contacts: Theoretical Predictions and Experimental Evidence from 1H NMR Spectroscopy of Suitable Axial Cyclohexane Models, J. Org. Chem. 2011, 76, 4432-4443. doi:10.1021/jo102353f
J. Knoester, F. De Proft, Discussions on Session 2B:Quantum effects in chemistry, Procedia Chem. 2011, 3, 118-121. doi:10.1016/j.proche.2011.08.018
K. Kersemans, J. Mertens, F. De Proft, P. Geerlings, Mechanistic approach of the difference in non-enzymatic hydrolysis rate between the L and D enantiomers of no-carrier added 2-[18F]fluoromethyl-phenylalanine, J. Labelled Compd. Radiopharm. 2011, 54, 80-85. doi:10.1002/jlcr.1811
K. Kersemans, J. Mertens, F. De Proft, P. Geerlings, Mechanistic approach of the difference in hydrolysis rate between the 2- and 4-isomers of no-carrier-added [18F]fluoromethyl-L-phenylalanine, J. Labelled Compd. Radiopharm. 2011, 54, 220-223. doi:10.1002/jlcr.1852
P. A. Johnson, L. J. Bartolotti, P. W. Ayers, T. Fievez, P. Geerlings, Charge Density and Chemical Reactions: A Unified View from Conceptual DFT, Modern Charge-Density Analysis 2011, 715-764. doi:10.1007/978-90-481-3836-4_21
K. Hemelsoet, F. De Vleeschouwer, V. Van Speybroeck, F. De Proft, P. Geerlings, M. Waroquier, Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics, ChemPhysChem 2011, 12, 1100-1108. doi:10.1002/cphc.201000788
B. Hajgató, F. De Proft, D. Szieberth, D. J. Tozer, M. S. Deleuze, P. Geerlings, L. Nyulászi, Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furanradical anions, Phys. Chem. Chem. Phys. 2011, 13, 1663-1668. doi:10.1039/C0CP01151G
H. Goossens, K. Vervisch, S. Catak, S. Stanković, M. D’hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck, Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: A Combined Computational and Experimental Study, J. Org. Chem. 2011, 76, 8698-8709. doi:10.1021/jo201255z
D. Geldof, A. Krishtal, P. Geerlings, C. Van Alsenoy, Partitioning of Higher Multipole Polarizabilities: Numerical Evaluation of Transferability, J. Phys. Chem. A 2011, 115, 13096-13103. doi:10.1021/jp2076897
P. Geerlings, A. Borgoo, Information carriers and (reading them through) information theory in quantum chemistry, Phys. Chem. Chem. Phys. 2011, 13, 911-922. doi:10.1039/C0CP01046D
T. Gál, P. Geerlings, F. De Proft, M. Torrent-Sucarrat, A new approach to local hardness, Phys. Chem. Chem. Phys. 2011, 13, 15003-15003. doi:10.1039/c1cp21213c
T. Fievez, B. Pinter, P. Geerlings, F. M. Bickelhaupt, F. De Proft, Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials, Eur. J. Org. Chem. 2011, 2011, 2958-2968. doi:10.1002/ejoc.201001318
T. Fievez, P. Geerlings, B. M. Weckhuysen, F. De Proft, Using DFT in Search for Support Effects During Methanol Oxidation on Supported Molybdenum Oxides, ChemPhysChem 2011, 12, 3281-3290. doi:10.1002/cphc.201100607
T. Fievez, F. De Proft, P. Geerlings, B. M. Weckhuysen, R. W. A. Havenith, Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts, Catal. Today 2011, 177, 3-11. doi:10.1016/j.cattod.2011.06.026
L. Dostál, R. Jambor, A. Růžička, R. Jirásko, J. Holeček, F. De Proft, OCO and NCO chelated derivatives of heavier group 15 elements. Study on possibility of cyclization reaction via intramolecular ether bond cleavage, Dalton Trans. 2011, 40, 8922-8922. doi:10.1039/c1dt10234f
C. Cárdenas, P. Ayers, F. De Proft, D. J. Tozer, P. Geerlings, Should negative electron affinities be used for evaluating the chemical hardness?, Phys. Chem. Chem. Phys. 2011, 13, 2285-2293. doi:10.1039/C0CP01785J
M. Bouška, L. Dostál, F. De Proft, A. Růžička, A. Lyčka, R. Jambor, Intramolecularly Coordinated Tin(II) Selenide and Triseleneoxostannonic Acid Anhydride, Chem. Eur. J. 2011, 17, 455-459. doi:10.1002/chem.201002641
A. Borgoo, M. R. Godefroid, P. Geerlings, Atomic Density Functions: Atomic Physics Calculations Analyzed with Methods from Quantum Chemistry. Springer Netherlands: 2011; pp 139-171.
A. Borgoo, M. Godefroid, P. Geerlings, Atomic denisty functions: atomic physics calculations analyzed with methods from quantum chemistry, Prog. Theor. Phys. 2011, 22, 139-139. doi: 10.1007/978-94-007-2076-3_9
A. Borgoo, P. Geerlings, K. D. Sen, Chemical Information from Information Discrimination and Relative Complexity. Springer Netherlands: 2011; pp 251-291.
A. Borgoo, P. Geerlings, K. D. Sen, Defining statistical relative complexity measure: Application to diversity in atoms, Phys. Lett. A 2011, 375, 3829-3833. doi:10.1016/j.physleta.2011.09.031
S. Bogatko, E. Cauët, P. Geerlings, Influence of F− Coordination on Al3+ Hydrolysis Reactions from Density Functional Theory Calculations, J. Phys. Chem. C 2011, 115, 6910-6921. doi:10.1021/jp112076r