PUBLICATIONS

2004

W. Versées, S. Loverix, A. Vandemeulebroucke, P. Geerlings, J. Steyaert, Leaving Group Activation by Aromatic Stacking: An Alternative to General Acid Catalysis, J. Mol. Biol. 2004, 338, 1-6. doi:10.1016/j.jmb.2004.02.049

A. Van Keer, P. Geerlings, H. Eisendrath, A. Van Keer, P. Geerlings, H. Eisendrath, An Interacting Working Group of Chemistry used as a Detection Tool for Problematic Study Styles, U. Chem. Ed. (RSC), 8, 1-12, 2004 2004.

G. Roos, J. Messens, S. Loverix, L. Wyns, P. Geerlings, A Computational and Conceptual DFT Study on the Michaelis Complex of pI258 Arsenate Reductase. Structural Aspects and Activation of the Electrophile and Nucleophile, J. Phys. Chem. B 2004, 108, 17216-17225. doi:10.1021/jp0486550

A. S. Özen, V. Aviyente, F. De Proft, P. Geerlings, Modeling the Substituent Effect on the Oxidative Degradation of Azo Dyes, J. Phys. Chem. A 2004, 108, 5990-6000. doi:10.1021/jp037138z

J. Oláh, F. De Proft, T. Veszprémi, P. Geerlings, Spin-Philicity and Spin-Donicity of Substituted Carbenes, Silylenes, Germylenes, and Stannylenes, J. Phys. Chem. A 2004, 108, 490-499. doi:10.1021/jp0363390

P. Mignon, S. Loverix, J. Steyaert, P. Geerlings, Functional assessment of “in vivo” and “in silico” mutations in the guanine binding site of RNase T1: A DFT study, Int. J. Quantum Chem. 2004, 99, 53-58. doi:10.1002/qua.20114

P. Mignon, S. Loverix, F. De Proft, P. Geerlings, Influence of Stacking on Hydrogen Bonding: Quantum Chemical Study on Pyridine−Benzene Model Complexes, J. Phys. Chem. A 2004, 108, 6038-6044. doi:10.1021/jp049240h

N. H. March, P. Geerlings, K. D. Sen, Electrostatic interpretation of the force −∂Vxc/∂r connected with the exchange-correlation potential: direct relation to single-particle kinetic energy density in Be-atom, Phys. Lett. A 2004, 324, 42-45. doi:10.1016/j.physleta.2004.02.040

K. Hemelsoet, V. Van Speybroeck, G. B. Marin, F. De Proft, P. Geerlings, M. Waroquier, Reactivity Indices for Radical Reactions Involving Polyaromatics, J. Phys. Chem. A 2004, 108, 7281-7290. doi:10.1021/jp048743k

P. Geerlings, F. De Proft, C. Van Alsenoy, Preface: X International Conference on the Applications of Density Functional Theory in Chemistry and Physics 7-12 September 2003, Brussels, Belgium, Int. J. Quantum Chem. 2004, 101, 469-471. doi:10.1002/qua.20301

F. De Proft, E. Pauwels, P. Lahorte, V. Van Speybroeck, M. Waroquier, P. Geerlings, Density functional theory as a tool for the structure determination of radiation-induced bioradicals, Magn. Reson. Chem. 2004, 42, S3-S19. doi:10.1002/mrc.1444

F. De Proft, P. Geerlings, Relative hardness as a measure of aromaticity, Phys. Chem. Chem. Phys. 2004, 6, 242-248. doi:10.1039/B312566C

F. De Proft, P. W. Fowler, R. W. A. Havenith, P. v. R. Schleyer, G. Van Lier, P. Geerlings, Ring Currents as Probes of the Aromaticity of Inorganic Monocycles : P5−, As5−, S2N2, S3N3−, S4N3+, S4N42+, S5N5+, S42+ and Se42+, Chem. Eur. J. 2004, 10, 940-950. doi:10.1002/chem.200305291

F. De Proft, P. W. Ayers, K. D. Sen, P. Geerlings, On the importance of the “density per particle” (shape function) in the density functional theory, J. Chem. Phys. 2004, 120, 9969-9973. doi:10.1063/1.1729856

P. Bultinck, R. Vanholme, P. L. A. Popelier, F. De Proft, P. Geerlings, High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method, J. Phys. Chem. A 2004, 108, 10359-10366. doi:10.1021/jp046928l

A. Borgoo, M. Godefroid, K. D. Sen, F. De Proft, P. Geerlings, Quantum similarity of atoms: a numerical Hartree-Fock and Information Theory approach, Chem. Phys. Lett. 2004, 399, 363-367. doi:10.1016/j.cplett.2004.10.026

M. C. Amat, G. V. Lier, M. Solà, M. Duran, P. Geerlings, Quantum Chemical Study of the Reactivity of C60HR and C60(CHR) Derivatives, J. Org. Chem. 2004, 69, 2374-2380. doi:10.1021/jo035652v