PUBLICATIONS

2009

G. Van Lier, G. Van Assche, H. E. Miltner, N. Grossiord, C. E. Koning, P. Geerlings, B. Van Mele, Theoretical analysis of carbon nanotube wetting in polystyrene nanocomposites, Phys. Chem. Chem. Phys. 2009, 11, 11121-11121. doi:10.1039/b912991j

G. Van Lier, C. P. Ewels, M. Cases-Amat, I. Suarez-Martinez, P. Geerlings, Comparison Between Early Stage Oxygenation Behavior of Fullerenes andCarbon Nanotubes, J. Nanosci. 2009, 9, 6113-6119. doi:10.1166/jnn.2009.1577

G. Van Lier, F. De Vleeschouwer, P. De Pril, P. Geerlings, Theoretical prediction of the solubility of fluorinated C60, Phys. Chem. Chem. Phys. 2009, 11, 5175-5175. doi:10.1039/b820747j

İ. Uğur, F. De Vleeschouwer, N. Tüzün, V. Aviyente, P. Geerlings, S. Liu, P. W. Ayers, F. De Proft, Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices, J. Phys. Chem. A 2009, 113, 8704-8711. doi:10.1021/jp903371b

M. Torrent-Sucarrat, S. Liu, F. De Proft, Steric Effect: Partitioning in Atomic and Functional Group Contributions, J. Phys. Chem. A 2009, 113, 3698-3702. doi:10.1021/jp8096583

M. Torrent-Sucarrat, J. M. Anglada, J. M. Luis, Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes, Phys. Chem. Chem. Phys. 2009, 11, 6377-6377. doi:10.1039/b904736k

N. Sablon, F. D. Proft, P. Geerlings, Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide Clusters, J. Chem. Theory Comput. 2009, 5, 1245-1253. doi:10.1021/ct9000312

N. Sablon, F. De Proft, P. Geerlings, Reformulating the Woodward-Hoffmann Rules in a Conceptual Density Functional Theary Context: the Case of sigmatropic Reactions, Croat. Chem. Acta 2009, 82, 157-157.

G. Roos, P. Geerlings, J. Messens, Enzymatic Catalysis: The Emerging Role of Conceptual Density Functional Theory, J. Phys. Chem. B 2009, 113, 13465-13475. doi:10.1021/jp9034584

G. Roos, N. Foloppe, K. Van Laer, L. Wyns, L. Nilsson, P. Geerlings, J. Messens, How Thioredoxin Dissociates Its Mixed Disulfide, PLoS Comput. Biol. 2009, 5, e1000461-e1000461. doi:10.1371/journal.pcbi.1000461

S. Osuna, M. Torrent-Sucarrat, C. P. Ewels, M. Solà, P. Geerlings, G. Van Lier, Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes, J. Nanosci. 2009, 9, 6078-6083. doi:10.1166/jnn.2009.1570

E. Ordóñez, K. Van Belle, G. Roos, S. De Galan, M. Letek, J. A. Gil, L. Wyns, L. M. Mateos, J. Messens, Arsenate Reductase, Mycothiol, and Mycoredoxin Concert Thiol/Disulfide Exchange, J. Biol. Chem. 2009, 284, 15107-15116. doi:10.1074/jbc.M900877200

C. Morell, V. Labet, A. Grand, P. W. Ayers, F. De Proft, P. Geerlings, H. Chermette, Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential, J. Chem. Theory Comput. 2009, 5, 2274-2283. doi:10.1021/ct900248a

J. Moens, P. Jaque, F. De Proft, P. Geerlings, A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin-Polarized Conceptual DFT, ChemPhysChem 2009, 10, 847-854. doi:10.1002/cphc.200800864

A. Krishtal, K. Vanommeslaeghe, A. Olasz, T. Veszprémi, C. Van Alsenoy, P. Geerlings, Accurate interaction energies at density functional theory level by means of an efficient dispersion correction, J. Chem. Phys. 2009, 130, 174101-174101. doi:10.1063/1.3126248

P. Jaque, A. Toro-Labbé, P. Geerlings, F. De Proft, Theoretical Study of the Regioselectivity of [2 + 2] Photocycloaddition Reactions of Acrolein with Olefins, J. Phys. Chem. A 2009, 113, 332-344. doi:10.1021/jp807754f

I. A. Howard, A. Borgoo, P. Geerlings, K. D. Sen, Comparative characterization of two-electron wavefunctions using information-theory measures, Phys. Lett. A 2009, 373, 3277-3280. doi:10.1016/j.physleta.2009.07.012

B. Hajgató, D. Szieberth, P. Geerlings, F. De Proft, M. S. Deleuze, A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes, J. Chem. Phys. 2009, 131, 224321-224321. doi:10.1063/1.3270190

B. Hajgató, M. S. Deleuze, F. Morini, Probing Nuclear Dynamics in Momentum Space: A New Interpretation of (e, 2e) Electron Impact Ionization Experiments on Ethanol, J. Phys. Chem. A 2009, 113, 7138-7154. doi:10.1021/jp9027029

Z. Gregus, G. Roos, P. Geerlings, B. Németi, Mechanism of Thiol-Supported Arsenate Reduction Mediated by Phosphorolytic-Arsenolytic Enzymes, Toxicol. Sci. 2009, 110, 282-292. doi:10.1093/toxsci/kfp113

P. Geerlings, Conceptual Density Functional Theory. CRC Press: 2009.

T. Gál, P. W. Ayers, F. De Proft, P. Geerlings, Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory, J. Chem. Phys. 2009, 131, 154114-154114. doi:10.1063/1.3233717

T. Fievez, B. M. Weckhuysen, P. Geerlings, F. De Proft, Chemical Reactivity Indices as a Tool for Understanding the Support-Effect in Supported Metal Oxide Catalysts, J. Phys. Chem. C 2009, 113, 19905-19912. doi:10.1021/jp903913m

L. Dostál, R. Jambor, A. Růžička, R. Jirásko, V. Lochař, L. Beneš, F. De Proft, Nonconventional Behavior of NCN-Chelated Organoantimony(III) Sulfide and Isolation of Cyclic Organoantimony(III) Bis(pentasulfide), lnorg. Chem. 2009, 48, 10495-10497. doi:10.1021/ic901873k

F. De Vleeschouwer, A. Toro-Labbé, S. Gutiérrez-Oliva, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride), J. Phys. Chem. A 2009, 113, 7899-7908. doi:10.1021/jp900884z

F. De Proft, D. Tozer, Computation of Reactivity Indices, Chemical Reactivity Theory 2009. doi:10.1201/9781420065442.ch34

F. De Proft, E. Chamorro, P. Pérez, M. Duque, F. De Vleeschouwer, P. Geerlings, Spin-polarized reactivity indices from density functional theory: theory and applications, Chemical Modelling 2009, 63-111. doi:10.1039/b812888j

C. De Dobbeleer, J. Pospíšil, F. De Vleeschouwer, F. De Proft, I. E. Markó, Unexpected nucleophilic behaviour of free-radicals generated from α-iodoketones, Chem. Commun. 2009, 2142-2142. doi:10.1039/b901943j

J. V. Correa, P. Jaque, J. Oláh, A. Toro-Labbé, P. Geerlings, Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives, Chem. Phys. Lett. 2009, 470, 180-186. doi:10.1016/j.cplett.2009.01.054

A. Borgoo, D. J. Tozer, P. Geerlings, F. De Proft, Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential, Phys. Chem. Chem. Phys. 2009, 11, 2862-2862. doi:10.1039/b820114e

A. Borgoo, P. Jaque, A. Toro-Labbé, C. Van Alsenoy, P. Geerlings, Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance, Phys. Chem. Chem. Phys. 2009, 11, 476-482. doi:10.1039/B814533D

A. Borgoo, F. De Proft, P. Geerlings, D. J. Tozer, G. Maroulis, T. E. Simos, Investigation of the Influence of Confinement Effect on Regioselectivity as Probed by the Fukui Function. AIP: 2009.

A. Borgoo, F. De Proft, P. Geerlings, D. j. Tozer, Investigation of the influence of confinement effect on regioselectivity as probed by the Fukui function, AIP Conf. Proc. 2009, 1148, 41-45.

C. Bittencourt, G. Van Lier, X. Ke, I. Suarez-Martinez, A. Felten, J. Ghijsen, G. Van Tendeloo, C. P. Ewels, Spectroscopy and Defect Identification for Fluorinated Carbon Nanotubes, ChemPhysChem 2009, 10, 920-925. doi:10.1002/cphc.200800851