PUBLICATIONS

2007

D. J. Tozer, F. De Proft, Modeling temporary anions in density functional theory: Calculation of the Fukui function, J. Chem. Phys. 2007, 127, 034108-034108. doi:10.1063/1.2751158

M. Torrent-Sucarrat, P. Salvador, P. Geerlings, M. Solà, On the quality of the hardness kernel and the Fukui function to evaluate the global hardness, J. Comput. Chem. 2007, 28, 574-583. doi:10.1002/jcc.20535

M. Torrent-Sucarrat, P. Geerlings, J. M. Luis, Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles, ChemPhysChem 2007, 8, 1065-1070. doi:10.1002/cphc.200700011

A. Toro-Labbé, P. Geerlings, F. De Proft, P. W. Ayers, Chapter 1 Chemical reactivity and the shape function. Elsevier: 2007; Vol. 19, pp 1-17.

N. Sablon, F. De Proft, P. Geerlings, D. J. Tozer, On the position of the potential wall in DFT temporary anion calculations, Phys. Chem. Chem. Phys. 2007, 9, 5880-5880. doi:10.1039/b711428a

N. Sablon, F. De Proft, P. W. Ayers, P. Geerlings, Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions, J. Chem. Phys. 2007, 126, 224108-224108. doi:10.1063/1.2736698

G. Roos, A. Garcia-Pino, K. Van belle, E. Brosens, K. Wahni, G. Vandenbussche, L. Wyns, R. Loris, J. Messens, The Conserved Active Site Proline Determines the Reducing Power of Staphylococcus aureus Thioredoxin, J. Mol. Biol. 2007, 368, 800-811. doi:10.1016/j.jmb.2007.02.045

B. Pintér, F. De Proft, V. Van Speybroeck, K. Hemelsoet, M. Waroquier, E. Chamorro, T. Veszprémi, P. Geerlings, Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals, J. Org. Chem. 2007, 72, 348-356. doi:10.1021/jo0613885

A. Olasz, K. Vanommeslaeghe, A. Krishtal, T. Veszprémi, C. Van Alsenoy, P. Geerlings, The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy, J. Chem. Phys. 2007, 127, 224105-224105. doi:10.1063/1.2805391

J. Oláh, T. Veszprémi, F. De Proft, P. Geerlings, Silylenes: A Unified Picture of Their Stability, Acid−Base and Spin Properties, Nucleophilicity, and Electrophilicity via Computational and Conceptual Density Functional Theory, J. Phys. Chem. A 2007, 111, 10815-10823. doi:10.1021/jp067742k

J. Moens, G. Roos, P. Jaque, F. De Proft, P. Geerlings, Can Electrophilicity Act as a Measure of the Redox Potential of First-Row Transition Metal Ions?, Chem. Eur. J. 2007, 13, 9331-9343. doi:10.1002/chem.200700547

J. Moens, P. Geerlings, G. Roos, A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials, Chem. Eur. J. 2007, 13, 8174-8184. doi:10.1002/chem.200601896

P. Mignon, P. Geerlings, R. Schoonheydt, Oxygen Basicity in Alkaline Cation-Exchanged Zeolite and the Effect of Isomorphous Substitution. Use of Hard Descriptors, J. Phys. Chem. C 2007, 111, 12376-12382. doi:10.1021/jp072609t

J. M. Luis, M. Torrent-Sucarrat, O. Christiansen, B. Kirtman, Variational calculation of static and dynamic vibrational nonlinear optical properties, J. Chem. Phys. 2007, 127, 084118-084118. doi:10.1063/1.2770709

S. Janssens, C. Van Alsenoy, P. Geerlings, Molecular Quantum Similarity and Chirality: Enantiomers with Two Asymmetric Centra, J. Phys. Chem. A 2007, 111, 3143-3151. doi:10.1021/jp070479i

I. A. Howard, N. H. March, Correlated analytic ground-state densities for two-electron atomic ions from Be to Ne, Phys. Lett. A 2007, 366, 451-453. doi:10.1016/j.physleta.2007.02.092

C. P. Ewels, G. Van Lier, P. Geerlings, J.-C. Charlier, Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C70 and Carbon Nanostructure Growth, J. Chem. Inf. Model. 2007, 47, 2208-2215. doi:10.1021/ci700121z

L. Dostál, R. Jambor, A. Růžička, I. Císařová, J. Holeček, M. Biesemans, R. Willem, F. De Proft, P. Geerlings, Organotin(IV) Derivatives of Some O,C,O-Chelating Ligands. Part 2, Organometallics 2007, 26, 6312-6319. doi:10.1021/om700576n

F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, Electrophilicity and Nucleophilicity Index for Radicals, Org. Lett. 2007, 9, 2721-2724. doi:10.1021/ol071038k

F. De Proft, N. Sablon, D. J. Tozer, P. Geerlings, Calculation of negative electron affinity and aqueous anion hardness using Kohn-Sham HOMO and LUMO energies, Faraday Discuss. 2007, 135, 151-159. doi:10.1039/B605302P

P. K. Chattaraj, D. R. Roy, P. Geerlings, M. Torrent-Sucarrat, Local hardness: a critical account, Theor. Chem. Acc. 2007, 118, 923-930. doi:10.1007/s00214-007-0373-8

A. Borgoo, M. Torrent-Sucarrat, F. De Proft, P. Geerlings, Quantum similarity study of atoms: A bridge between hardness and similarity indices, J. Chem. Phys. 2007, 126, 234104-234104. doi:10.1063/1.2741536

A. Borgoo, M. Godefroid, P. Indelicato, F. De Proft, P. Geerlings, Quantum similarity study of atomic density functions: Insights from information theory and the role of relativistic effects, J. Chem. Phys. 2007, 126, 044102-044102. doi:10.1063/1.2428295

A. Borgoo, F. De Proft, P. Geerlings, K. D. Sen, Complexity of Dirac-Fock atom increases with atomic number, Chem. Phys. Lett. 2007, 444, 186-191. doi:10.1016/j.cplett.2007.07.003

A. D. Boese, J. M. L. Martin, F. De Proft, P. Geerlings, The Protonation Site of Aniline Revisited: A 'Torture Test' for Electron Correlation Methods, ACS Symp. Ser. Am. Chem. Soc. 2007, 183-192. doi:10.1021/bk-2007-0958.ch011

P. W. Ayers, C. Morell, F. De Proft, P. Geerlings, Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density, Chem. Eur. J. 2007, 13, 8240-8247. doi:10.1002/chem.200700365

P. W. Ayers, F. De Proft, P. Geerlings, Comparison of the utility of the shape function and electron density for predicting periodic properties: Atomic ionization potentials, Phys. Rev. A 2007, 75. doi:10.1103/PhysRevA.75.012508

P. W. Ayers, F. De Proft, A. Borgoo, P. Geerlings, Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals, J. Chem. Phys. 2007, 126, 224107-224107. doi:10.1063/1.2736697