PUBLICATIONS

2003

A. M. Vos, R. A. Schoonheydt, F. De Proft, P. Geerlings, Reactivity Descriptors and Rate Constants for Acid Zeolite Catalyzed Ethylation and Isopropylation of Benzene, J. Phys. Chem. B 2003, 107, 2001-2008. doi:10.1021/jp026368v

A. M. Vos, R. A. Schoonheydt, F. De Proft, P. Geerlings, DFT study on the electrophilic aromatic substitution catalyzed by Lewis acids, J. Catal. 2003, 220, 333-346. doi: 10.1016/S0021-9517(03)00310-5

R. Vivas-Reyes, F. De Proft, M. Biesemans, R. Willem, P. Geerlings, A DFT Study of Tin- and Crown-Ether-Based Host Molecules Capable of Binding Anions and Cations Simultaneously, Eur. J. Inorg. Chem. 2003, 2003, 1315-1324. doi:10.1002/ejic.200390171

K. Vanommeslaeghe, C. Van Alsenoy, F. De Proft, J. C. Martins, D. Tourwé, P. Geerlings, Ab initio study of the binding of Trichostatin A (TSA) in the active site of Histone Deacetylase Like Protein (HDLP), Org. Biomol. Chem. 2003, 1, 2951-2957. doi:10.1039/B304707E

K. Van Ommeslaeghe, G. Elaut, V. Brecx, P. Papeleu, K. Iterbeke, P. Geerlings, D. Tourwé, V. Rogiers, Amide analogues of TSA: synthesis, binding mode analysis and HDAC inhibition, Bioorganic Med. Chem. Lett. 2003, 13, 1861-1864. doi:10.1016/S0960-894X(03)00284-1

F. Tielens, J. F. M. Denayer, I. Daems, G. V. Baron, W. J. Mortier, P. Geerlings, Adsorption of the Butene Isomers in Faujasite: A Combined ab-Initio Theoretical and Experimental Study, J. Phys. Chem. B 2003, 107, 11065-11071. doi:10.1021/jp0223760

G. Roos, S. Loverix, F. De Proft, L. Wyns, P. Geerlings, A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds: Implications for Enzymatic Catalysis, J. Phys. Chem. A 2003, 107, 6828-6836. doi:10.1021/jp034376l

F. De Proft, R. Vivas-Reyes, A. Peeters, C. Van Alsenoy, P. Geerlings, Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties, J. Comput. Chem. 2003, 24, 463-470. doi:10.1002/jcc.10241

L. T. Nguyen, F. De Proft, V. L. Dao, M. T. Nguyen, P. Geerlings, A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides, J. Phys. Org. Chem. 2003, 16, 615-625. doi:10.1002/poc.653

L. T. Nguyen, F. De Proft, M. Cases Amat, G. Van Lier, P. W. Fowler, P. Geerlings, Local Softness versus Local Density of States as Reactivity Index, J. Phys. Chem. A 2003, 107, 6837-6842. doi:10.1021/jp0343887

S. Liu, W. Langenaeker, Hund’s multiplicity rule: a unified interpretation, Theor. Chem. Acc. 2003, 110, 338-344. doi:10.1007/s00214-003-0487-6

P. Geerlings, R. Vivas-Reyes, F. De Proft, M. Biesemans, R. Willem, DFT Based Reactivity Descriptors and Their Application to the Study of Organotin Compounds, Metal-Ligand Interactions 2003, 461-495. doi:10.1007/978-94-010-0191-5_21

P. Geerlings, F. De Proft, W. Langenaeker, Conceptual Density Functional Theory, Chem. Rev. 2003, 103, 1793-1874. doi:10.1021/cr990029p

F. De Proft, R. Vivas-Reyes, M. Biesemans, R. Willem, Jan M. L. Martin, P. Geerlings, Density Functional Study of the Complexation Reaction of Sn(CH3)3X (X = F, Cl, Br and I) with Halide Anions, Eur. J. Inorg. Chem. 2003, 2003, 3803-3810. doi:10.1002/ejic.200300044

G. Boon, C. Van Alsenoy, F. De Proft, P. Bultinck, P. Geerlings, Similarity and Chirality: Quantum Chemical Study of Dissimilarity of Enantiomers, J. Phys. Chem. A 2003, 107, 11120-11127. doi:10.1021/jp035930u

O. Blajiev, A. Hubin, F. Tielens, P. Geerlings, Raman and DFT study of the vibrational properties of somepara-substituted benzohydroxamic acids: towards an interpretation of SER spectra, J. Raman Spectrosc. 2003, 34, 295-305. doi:10.1002/jrs.995