PUBLICATIONS

2002

A. M. Vos, K. H. L. Nulens, F. De Proft, R. A. Schoonheydt, P. Geerlings, Reactivity Descriptors and Rate Constants for Electrophilic Aromatic Substitution: Acid Zeolite Catalyzed Methylation of Benzene and Toluene, J. Phys. Chem. B 2002, 106, 2026-2034. doi:10.1021/jp014015a

R. Vivas-Reyes, F. De Proft, P. Geerlings, M. Biesemans, R. Willem, F. o. Ribot, C. m. Sanchez, A DFT and HF quantum chemical study of the tin nanocluster [(RSn)12O14(OH)6]2+ and its interactions with anions and neutral nucleophiles: confrontation with experimental data, New J. Chem. 2002, 26, 1108-1117. doi:10.1039/b201328b

R. Vivas-Reyes, F. De Proft, M. Biesemans, R. Willem, P. Geerlings, DFT Calculations of 119Sn Chemical Shifts Using Gauge-Including Atomic Orbitals and Their Interpretation via Group Properties, J. Phys. Chem. A 2002, 106, 2753-2759. doi:10.1021/jp0145917

K. Vanommeslaeghe, P. Geerlings, F. De Proft, C. Van Alsenoy, J. Martins, D. Tourwe, MM Docking with Ab Initio Refinement of TSA and Analogues in Interaction with HDLP. 2002; Vol. 27, pp 490-490.

G. Van Lier, P. W. Fowler, F. De Proft, P. Geerlings, A Pentagon-Proximity Model for Local Aromaticity in Fullerenes and Nanotubes, J. Phys. Chem. A 2002, 106, 5128-5135. doi:10.1021/jp013642x

G. van Lier, F. De Proft, P. Geerlings, Ab initio study of the aromaticity of hydrogenated fullerenes, Physics of the Solid State 2002, 44, 588-592. doi:10.1134/1.1462717

G. Van Lier, F. De Proft, P. Geerlings, Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes, Chem. Phys. Lett. 2002, 366, 311-320. doi:10.1016/S0009-2614(02)01582-8

A. Van Keer, P. Geerlings, H. Eisendrath, Sensibilization of Week Study Skills and Prior Knowledge for Freshmen Sciences through an Instructional Method : Interacting Working Groups on Chemistry, Variety in Chemistry Teaching 2002.

F. Tielens, M. Saeys, E. Tourwé, G. B. Marin, A. Hubin, P. Geerlings, An ab Initio Study of the Interaction of SCN- with a Silver Electrode: The Prediction of Vibrational Frequencies, J. Phys. Chem. A 2002, 106, 1450-1457. doi:10.1021/jp013992j

F. Tielens, P. Geerlings, Adsorption energy surfaces in faujasite type zeolites, Chem. Phys. Lett. 2002, 354, 474-482. doi:10.1016/S0009-2614(02)00167-7

F. Tielens, G. Baron, P. Geerlings, Parameter Free Calculation of Adsorption properties in Microporous Materials, Fundamentals of Adsorption 7. International Adsorption Society, K. Haneko, H. Kanoh and Y. Hanzawa Editors, IK International, Shinjuku, Japan, 2002, 393-401 2002, 393-401.

K. d. Sen, P. Geerlings, Static Electrostatic Exchange - Charge Density integral and the atomic shell boundaries, Invited contribution to Acta Physica et Chimica Debrecina (R. Gaspar Volume) 2002, 34-5, 75-75.

K. D. Sen, P. Geerlings, Nuclear cusp of the virial exchange energy density for spherical atoms, J. Chem. Phys. 2002, 117, 9107-9110. doi:10.1063/1.1515315

K. D. Sen, F. De Proft, P. Geerlings, Applications of electrostatic interpretation of components of effective Kohn-Sham potential in atoms, J. Chem. Phys. 2002, 117, 4684-4693. doi:10.1063/1.1497679

E. Pauwels, P. Lahorte, G. Vanhaelewyn, F. Callens, F. De Proft, P. Geerlings, M. Waroquier, Tentative Structures for the Radiation-Induced Radicals in Crystalline β-d-Fructose Using Density Functional Theory, J. Phys. Chem. A 2002, 106, 12340-12348. doi:10.1021/jp0264174

P. Mignon, J. Steyaert, R. Loris, P. Geerlings, S. Loverix, A Nucleophile Activation Dyad in Ribonucleases, J. Biol. Chem. 2002, 277, 36770-36774. doi:10.1074/jbc.M206461200

P. Geerlings, F. De Proft, R. Balawender, THE NUCLEAR FUKUI FUNCTION, Reviews of Modern Quantum Chemistry 2002, 1053-1070. doi:10.1142/9789812775702_0035

P. Geerlings, F. De Proft, Chemical Reactivity as Described by Quantum Chemical Methods, Int. J. Mol. Sci. 2002, 3, 276-309. doi:10.3390/i3040276

P. Geerlings, F. De Proft, CONCEPTUAL AND COMPUTATIONAL DFT AS A CHEMIST'S TOOL, Recent Advances in Density Functional Methods 2002, 137-167. doi:10.1142/9789812778161_0009

F. De Proft, P. von Ragué Schleyer, J. H. van Lenthe, F. Stahl, P. Geerlings, Magnetic Properties and Aromaticity of o-, m-, and p-Benzyne, Chem. Eur. J. 2002, 8, 3402-3410. doi:10.1002/1521-3765(20020802)8:153402::AID-CHEM3402>3.0.CO;2-6

F. De Proft, C. Van Alsenoy, A. Peeters, W. Langenaeker, P. Geerlings, Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density, J. Comput. Chem. 2002, 23, 1198-1209. doi:10.1002/jcc.10067

P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, M. Waroquier, J. P. Tollenaere, The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations, J. Phys. Chem. A 2002, 106, 7887-7894. doi:10.1021/jp0205463

P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, C. Van Alsenoy, J. P. Tollenaere, The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes, J. Phys. Chem. A 2002, 106, 7895-7901. doi:10.1021/jp020547v

M. Biesemans, H. Dalil, L. T. Nguyen, B. Haelterman, G. Decadt, F. Verpoort, R. Willem, P. Geerlings, Regio- and stereoisomeric composition of the product mixture in the Diels-Alder reaction of dicyclopentadiene with bicyclononadiene: a NMR and DFT quantum chemical investigation, Tetrahedron 2002, 58, 10447-10453. doi:10.1016/S0040-4020(02)01440-0