PUBLICATIONS

2006

A. M. Vos, P. Mignon, P. Geerlings, F. Thibault-Starzyk, R. A. Schoonheydt, Probing the basicity of zeolite frameworks with N2O4: A DFT approach, Microporous Mesoporous Mater. 2006, 90, 370-376. doi:10.1016/j.micromeso.2005.11.037

W. Versées, S. Loverix, A. Vandemeulebroucke, J. Barlow, P. Geerlings, J. Steyaert, New catalytic strategies for leaving group activation in nucleoside hydrolases, Acta Crystallogr., Sect. A: Found. Crystallogr. 2006, 62, s156-s156. doi:10.1107/S0108767306096899

K. Vanommeslaeghe, P. Mignon, S. Loverix, D. Tourwé, P. Geerlings, Influence of Stacking on the Hydrogen Bond Donating Potential of Nucleic Bases, J. Chem. Theory Comput. 2006, 2, 1444-1452. doi:10.1021/ct600150n

M. Torrent-Sucarrat, P. Geerlings, Analogies and differences between two ways to evaluate the global hardness, J. Chem. Phys. 2006, 125, 244101-244101. doi:10.1063/1.2406072

F. Tielens, J. Andrés, T. D. Chau, T. V. de Bocarmé, N. Kruse, P. Geerlings, Molecular oxygen adsorption on electropositive nano gold tips, Chem. Phys. Lett. 2006, 421, 433-438. doi:10.1016/j.cplett.2006.02.006

B. Safi, J. Mertens, F. De Proft, P. Geerlings, A Computational and Conceptual Density Functional Theory Study of the Properties of Re and Tc Tricarbonyl Complexes, J. Phys. Chem. A 2006, 110, 9240-9246. doi:10.1021/jp062532t

G. Roos, S. Loverix, P. Geerlings, Origin of the pKa Perturbation of N-Terminal Cysteine in α- and 310-Helices: A Computational DFT Study, J. Phys. Chem. B 2006, 110, 557-562. doi:10.1021/jp0549780

G. Roos, S. Loverix, E. Brosens, K. Van Belle, L. Wyns, P. Geerlings, J. Messens, The Activation of Electrophile, Nucleophile and Leaving Group during the Reaction Catalysed by pI258 Arsenate Reductase, ChemBioChem 2006, 7, 981-989. doi:10.1002/cbic.200500507

G. Roos, L. Buts, K. Van Belle, E. Brosens, P. Geerlings, R. Loris, L. Wyns, J. Messens, Interplay Between Ion Binding and Catalysis in the Thioredoxin-coupled Arsenate Reductase Family, J. Mol. Biol. 2006, 360, 826-838. doi:10.1016/j.jmb.2006.05.054

G. Roos, E. Brosens, K. Wahni, A. Desmyter, S. Spinelli, L. Wyns, J. Messens, R. Loris, Combining site-specific mutagenesis and seeding as a strategy to crystallize `difficult' proteins: the case ofStaphylococcus aureusthioredoxin, Acta Crystallogr., Sect. F: Struct. Bio. 2006, 62, 1255-1258. doi:10.1107/S1744309106047075

A. S. Özen, F. De Proft, V. Aviyente, P. Geerlings, Interpretation of Hydrogen Bonding in the Weak and Strong Regions Using Conceptual DFT Descriptors, J. Phys. Chem. A 2006, 110, 5860-5868. doi:10.1021/jp0568374

J. Oláh, F. De Proft, T. Veszprémi, P. Geerlings, Relationship between electrophilicity and spin-philicity of divalent and monovalent species of group 14 and 15 elements, J. Mol. Struct. : THEOCHEM 2006, 771, 135-140. doi:10.1016/j.theochem.2006.03.020

P. Mignon, P. Geerlings, R. Schoonheydt, Understanding the Concept of Basicity in Zeolites. A DFT Study of the Methylation of Al−O−Si Bridging Oxygen Atoms, J. Phys. Chem. B 2006, 110, 24947-24954. doi:10.1021/jp064762d

M. Mandado, C. Van Alsenoy, P. Geerlings, F. De Proft, R. A. Mosquera, Hartree-Fock Energy Partitioning in Terms of Hirshfeld Atoms, ChemPhysChem 2006, 7, 1294-1305. doi:10.1002/cphc.200500606

T. Leyssens, P. Geerlings, D. Peeters, A Group Electronegativity Equalization Scheme Including External Potential Effects, J. Phys. Chem. A 2006, 110, 8872-8879. doi:10.1021/jp057477n

S. Janssens, G. Boon, P. Geerlings, Molecular Quantum Similarity of Enantiomers. CRC Press: 2006; pp 1486-1492.

S. Janssens, G. Boon, P. Geerlings, Molecular Quantum Similarity of Enantiomers: Substituted Allenes, J. Phys. Chem. A 2006, 110, 9267-9272. doi:10.1021/jp061312c

E. A. I.Yalcin, E. A. I.Yalcin, K. Vanommeslaeghe, F. De Proft, S. Loverix, C. Van Alsenoy, D. Tourwe, P. Geerlings, Quantum Chemical Study of the Catalytic Mechanism of a Histone Deacetylase Analogue. 2006; pp 462-462.

I. A. Howard, K. D. Sen, N. H. March, F. De Proft, P. Geerlings, Exchange force for two-level systems such as LiH and H3, Chem. Phys. Lett. 2006, 430, 156-159. doi:10.1016/j.cplett.2006.08.098

I. A. Howard, N. H. March, Density-potential relation via the single-particle kinetic energy density for one-dimensional two-level fermion systems with application to Be-like atomic ions in the(1s)2(2s)2configuration, Phys. Rev. A 2006, 74. doi:10.1103/PhysRevA.74.054503

P. Geerlings, A. M. Vos, R. A. Schoonheydt, A computational and conceptual DFT approach to the kinetics of acid zeolite catalyzed electrophilic aromatic substitution reactions, J. Mol. Struct. : THEOCHEM 2006, 762, 69-78. doi:10.1016/j.theochem.2005.10.050

T. Doneux, F. Tielens, P. Geerlings, C. Buess-Herman, Experimental and Density Functional Theory Study of the Vibrational Properties of 2-Mercaptobenzimidazole in Interaction with Gold, J. Phys. Chem. A 2006, 110, 11346-11352. doi:10.1021/jp061582v

F. De Proft, P. W. Ayers, S. Fias, P. Geerlings, Woodward-Hoffmann rules in density functional theory: Initial hardness response, J. Chem. Phys. 2006, 125, 214101-214101. doi:10.1063/1.2387953

E. Chamorro, P. Pérez, F. De Proft, P. Geerlings, Philicity indices within the spin-polarized density-functional theory framework, J. Chem. Phys. 2006, 124, 044105-044105. doi:10.1063/1.2161187

G. Boon, C. Van Alsenoy, F. De Proft, P. Bultinck, P. Geerlings, Study of Molecular Quantum Similarity of Enantiomers of Amino Acids, J. Phys. Chem. A 2006, 110, 5114-5120. doi:10.1021/jp060226

O. Blajiev, H. Terryn, A. Hubin, L. Soukupova, P. Geerlings, Adsorption of some benzohydroxamic acid derivatives on copper oxide: assignment and interpretation of SERS spectra, J. Raman Spectrosc. 2006, 37, 777-788. doi:10.1002/jrs.1498

F. Bartha, I. A. Howard, P. Geerlings, C. Van Alsenoy, D. Vanderzande, T. J. Cleij, F. Bogár, Density functional crystal orbital study of cyano-substituted poly(para-phenylene-vinylene) and poly(quinoxaline-vinylene), Int. J. Quantum Chem. 2006, 106, 1912-1923. doi:10.1002/qua.20937