Scientific output
2001
A. M. Vos, R. A. Schoonheydt, F. De Proft, P. Geerlings, Calculation of reaction rate constants for hydrogen-deuterium exchange reactions of methane catalysed by acid zeolites, Chem. Commun. 2001, 1108-1109. doi:10.1039/b102249k
G. Vanhaelewyn, P. Lahorte, F. De Proft, W. Mondelaers, P. Geerlings, F. Callens, Electron magnetic resonance study of stable radicals in irradiated D-fructose single crystals, Phys. Chem. Chem. Phys. 2001, 3, 1729-1735. doi:10.1039/b008248l
A. Van Keer, P. Geerlings, H. Eisendrath, A Preliminary Study of Prior Knowledge in Chemistry of Freshmen Science Students on their Performance in Chemistry at the Faculty of Sciences. 2001.
V. Van Doren, C. Van Alsenoy, P. Geerlings, X. Editors, Density Functional Theory and its Applications to Materials. 2001.
F. Tielens, P. Geerlings In Ab initio calculations adsorption energy surface in faujasite type zeolites, 2001.
F. Tielens, P. Geerlings, Henry constants predicted using multipole expansion for the interaction energies, Int. J. Quantum Chem. 2001, 84, 58-69. doi:10.1002/qua.1307
F. Tielens, P. Geerlings, An ab initio study of adsorption related properties of diatomic molecules in zeolites, J. Mol. Catal. A: Chem. 2001, 166, 175-187. doi: 10.1016/S1381-1169(00)00456-8
F. Tielens, F. De Proft, P. Geerlings, Density functional theory study of the conformation and energetics of silanol and disiloxane, J. Mol. Struct. : THEOCHEM 2001, 542, 227-237. doi:10.1016/S0166-1280(00)00840-X
B. Safi, K. Choho, P. Geerlings, Quantum Chemical Study of the Thermodynamic and Kinetic Aspects of the SN2 Reaction in Gas Phase and Solution Using a DFT Interpretation, J. Phys. Chem. A 2001, 105, 591-601. doi:10.1021/jp000977q
B. Safi, R. Balawender, P. Geerlings, Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules: Use of the EFP Model, J. Phys. Chem. A 2001, 105, 11102-11109. doi:10.1021/jp012652v
L. T. Nguyen, F. De Proft, A. K. Chandra, T. Uchimaru, M. T. Nguyen, P. Geerlings, Nitrous Oxide as a 1,3-Dipole: A Theoretical Study of Its Cycloaddition Mechanism, J. Org. Chem. 2001, 66, 6096-6103. doi:10.1021/jo015685f
L. T. Nguyen, F. De Proft, M. T. Nguyen, P. Geerlings†, Theoretical study of cyclopropenones and cyclopropenethiones: decomposition via intermediates, J. Chem. Soc., Perkin Trans. 2 2001, 898-905. doi:10.1039/b100709m
L. T. Nguyen, F. De Proft, M. T. Nguyen, P. Geerlings, Theoretical Study of [2 + 1] Cycloaddition of CO and CS to Acetylenes Forming Cyclopropenones and Cyclopropenethiones, J. Org. Chem. 2001, 66, 4316-4326. doi:10.1021/jo015584h
W. Langenaeker, S. Liu, The response of atomic electron densities to point perturbations in the external potential, J. Mol. Struct. : THEOCHEM 2001, 535, 279-286. doi:10.1016/S0166-1280(00)00579-0
R. a. Houghten, M. Lebl, P. Geerlings, D. Tourwe, E. Mannekens, S. Van Cauwenberghe, K. Vanommeslaeghe, J. Czombos, A. Péter, G. Tóth, Modifications of the Tic Residue in TIPP-Peptides. Kluwer: 2001; pp 683-684.
F. De Proft, P. Geerlings, Conceptual and Computational DFT in the Study of Aromaticity, Chem. Rev. 2001, 101, 1451-1464. doi:10.1021/cr9903205
G. Boon, W. Langenaeker, F. De Proft, H. De Winter, J. P. Tollenaere, P. Geerlings, Systematic Study of the Quality of Various Quantum Similarity Descriptors. Use of the Autocorrelation Function and Principal Component Analysis, J. Phys. Chem. A 2001, 105, 8805-8814. doi:10.1021/jp011441n
R. Balawender, B. Safi, P. Geerlings, Solvent Effect on the Global and Atomic DFT-Based Reactivity Descriptors Using the Effective Fragment Potential Model. Solvation of Ammonia, J. Phys. Chem. A 2001, 105, 6703-6710. doi:10.1021/jp0045538
R. Balawender, P. Geerlings, Nuclear Fukui function from coupled perturbed Hartree-Fock equations, J. Chem. Phys. 2001, 114, 682-682. doi:10.1063/1.1331359
R. Balawender, F. De Proft, P. Geerlings, Nuclear Fukui function and Berlin’s binding function: Prediction of the Jahn-Teller distortion, J. Chem. Phys. 2001, 114, 4441-4441. doi:10.1063/1.1346579