PUBLICATIONS

2005

K. Vanommeslaeghe, F. De Proft, S. Loverix, D. Tourwé, P. Geerlings, Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase, Biorg. Med. Chem. 2005, 13, 3987-3992. doi:10.1016/j.bmc.2005.04.001

K. Vanommeslaeghe, S. Loverix, P. Geerlings, D. Tourwé, DFT-based ranking of zinc-binding groups in histone deacetylase inhibitors, Biorg. Med. Chem. 2005, 13, 6070-6082. doi:10.1016/j.bmc.2005.06.009

G. Van Lier, M. Cases, C. P. Ewels, R. Taylor, P. Geerlings, Theoretical Study of the Addition Patterns of C60 Fluorination: C60Fn (n = 1−60), J. Org. Chem. 2005, 70, 1565-1579. doi:10.1021/jo0483872

D. J. Tozer, F. De Proft, Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory, J. Phys. Chem. A 2005, 109, 8923-8929. doi:10.1021/jp053504y

M. Torrent-Sucarrat, F. De Proft, P. Geerlings, Stiffness and Raman Intensity: a Conceptual and Computational DFT Study, J. Phys. Chem. A 2005, 109, 6071-6076. doi:10.1021/jp044150y

F. Tielens, J. Andrés, M. Van Brussel, C. Buess-Hermann, P. Geerlings, DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids, J. Phys. Chem. B 2005, 109, 7624-7630. doi:10.1021/jp0501897

F. Thibault-Starzyk, O. Marie, N. Malicki, A. Vos, R. Schoonheydt, P. Geerlings, C. Henriques, C. Pommier, P. Massiani, NO+: Infrared probe for basic zeolites, Molecular Sieves: From Basic Research to Industrial Applications, Proceedings of the 3rd International Zeolite Symposium (3rd FEZA) 2005, 663-670. doi:10.1016/S0167-2991(05)80398-2

K. D. Sen, F. De Proft, A. Borgoo, P. Geerlings, N-derivative of Shannon entropy of shape function for atoms, Chem. Phys. Lett. 2005, 410, 70-76. doi:10.1016/j.cplett.2005.05.045

B. Safi, J. Mertens, F. De Proft, R. Alberto, P. Geerlings, Relative Stability of Mixed [3 + 1] Tc and Re Complexes: a Computational and Conceptual DFT Study, J. Phys. Chem. A 2005, 109, 1944-1951. doi:10.1021/jp045448r

G. Roos, F. De Proft, P. Geerlings, Gas-Phase Stability of Tetrahedral Multiply Charged Anions: A Conceptual and Computational DFT Study, J. Phys. Chem. A 2005, 109, 652-658. doi:10.1021/jp046207m

B. Pintér, F. De Proft, T. Veszprémi, P. Geerlings, Regioselectivity in the [2 + 2] cyclo-addition reaction of triplet carbonyl compounds to substituted alkenes (Paterno-Büchi reaction): A spin-polarized conceptual DFT approach, J. Chem. Sci. 2005, 117, 561-571. doi:10.1007/BF02708363

A. Olasz, P. Mignon, F. De Proft, T. Veszprémi, P. Geerlings, Effect of the π-π stacking interaction on the acidity of phenol, Chem. Phys. Lett. 2005, 407, 504-509. doi:10.1016/j.cplett.2005.03.145

J. Oláh, F. De Proft, T. Veszprémi, P. Geerlings, Hard−Soft Acid−Base Interactions of Silylenes and Germylenes, J. Phys. Chem. A 2005, 109, 1608-1615. doi:10.1021/jp0468556

P. Mignon, S. Loverix, P. Geerlings, Interplay between π-π interactions and the H-bonding ability of aromatic nitrogen bases, Chem. Phys. Lett. 2005, 401, 40-46. doi:10.1016/j.cplett.2004.11.016

P. Mignon, Influence of the  p-p  interaction on the hydrogen bonding capacity of stacked DNA/RNA bases, Nucleic Acids Res. 2005, 33, 1779-1789. doi:10.1093/nar/gki317

O. Marie, N. Malicki, C. Pommier, P. Massiani, A. VosPostdoctoral Fellow of the Fund, R. Schoonheydt, P. Geerlings, C. Henriques, F. d. Thibault-Starzyk, NO2 disproportionation for the IR characterisation of basic zeolites, Chem. Commun. 2005, 1049-1049. doi:10.1039/b414664f

S. Loverix, W. Versees, J. Steyaert, P. Geerlings, Quantum chemical study of leaving group activation inT. vivax nucleoside hydrolase, Int. J. Quantum Chem. 2005, 106, 565-570. doi:10.1002/qua.20785

S. Loverix, P. Geerlings, M. McNaughton, K. Augustyns, A. Vandemeulebroucke, J. Steyaert, W. Versées, Substrate-assisted Leaving Group Activation in Enzyme-catalyzed N-Glycosidic Bond Cleavage, J. Biol. Chem. 2005, 280, 14799-14802. doi:10.1074/jbc.M413231200

T. Leyssens, P. Geerlings, D. Peeters, The Importance of the External Potential on Group Electronegativity, J. Phys. Chem. A 2005, 109, 9882-9889. doi:10.1021/jp053068f

I. A. Howard, K. D. Sen, P. Geerlings, N. H. March, Force −∂Vxc/∂rassociated with the exchange-correlation potentialVxc(r) in the neutral Ne atom, J. Phys. B: At. Mol. Opt. Phys. 2005, 38, 1705-1717. doi:10.1088/0953-4075/38/11/012

R. W. A. Havenith, F. De Proft, P. W. Fowler, P. Geerlings, σ-Aromaticity in H3+ and Li3+: Insights from ring-current maps, Chem. Phys. Lett. 2005, 407, 391-396. doi:10.1016/j.cplett.2005.03.099

K. T. Giju, F. De Proft, P. Geerlings, Comprehensive Study of Density Functional Theory Based Properties for Group 14 Atoms and Functional Groups, −XY3 (X = C, Si, Ge, Sn, Pb, Element 114; Y = CH3, H, F, Cl, Br, I, At), J. Phys. Chem. A 2005, 109, 2925-2936. doi:10.1021/jp050463x

P. Geerlings, B. Safi, J. Mertens, Quantum Chemical Study of the Structural and Electronic Properties of Tc and Re Complexes and its Application for the Development of 99mTc-Tricarbonyl Labelled Amino Acid Analogue, Nucl. Med. Rev. Cent. East. Eur. 2005, 8, A3-A3.

P. Geerlings, F. De Proft, C. Van Alsenoy, Preface (Proceedings DFT 2003). 2005.

P. Geerlings, F. De Proft, C. Van Alsenoy, Proceedings of the Xth International Congress on the Applications of Density Functional Theory in Chemistry and Physics. 2005.

P. Geerlings, G. Boon, C. Van Alsenoy, F. De Proft, Density functional theory and quantum similarity, Int. J. Quantum Chem. 2005, 101, 722-732. doi:10.1002/qua.20329

F. De Proft, P. Geerlings, E. Chamorro, The Nuclear Fukui Function : Generalization within Spin Polarized Conceptual Densty Functional Theory, Lecture Series in Computer and Computational Sciences 2005, 4, 1240-1243.

F. De Proft, P. Geerlings, Recent Developments in Conceptual Density Functional Theory; Theory and Applications (Abstr), Chimia 2005, 59, 404-404.

F. De Proft, S. Fias, C. Van Alsenoy, P. Geerlings, Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes, J. Phys. Chem. A 2005, 109, 6335-6343. doi:10.1021/jp050773f

E. Chamorro, F. De Proft, P. Geerlings, Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory, J. Chem. Phys. 2005, 123, 084104-084104. doi:10.1063/1.1996576

E. Chamorro, F. De Proft, P. Geerlings, Hardness and softness reactivity kernels within the spin-polarized density-functional theory, J. Chem. Phys. 2005, 123, 154104-154104. doi:10.1063/1.2072907

G. Boon, C. V. Alsenoy, F. De Proft, P. Bultinck, P. Geerlings, Molecular quantum similarity of enantiomers of amino acids: a case study, J. Mol. Struct. : THEOCHEM 2005, 727, 49-56. doi:10.1016/j.theochem.2005.02.012

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. 2005.

R. Balawender, P. Geerlings, DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness, J. Chem. Phys. 2005, 123, 124103-124103. doi:10.1063/1.2012330

R. Balawender, P. Geerlings, Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons, J. Chem. Phys. 2005, 123, 124102-124102. doi:10.1063/1.2012329