PUBLICATIONS

1999 - 1990

J. K. Tsagatakis, N. A. Chaniotakis, K. Jurkschat, S. Damoun, P. Geerlings, A. Bouhdid, M. Gielen, I. Verbruggen, M. Biesemans, J. C. Martins, R. Willem, Tributyl- and Triphenyltin Benzoates, Phenylacetates, and Cinnamates as Anion Carriers: an Electrochemical Assessment Coupled to Structural NMR Studies and AM1 Calculations, Helv. Chim. Acta 1999, 82, 531-542. doi:10.1002/(SICI)1522-2675(19990407)82:4531::AID-HLCA531>3.0.CO;2-5

B. Safi, K. Choho, F. De Proft, P. Geerlings, Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach, Chem. Phys. Lett. 1999, 300, 85-92. doi:10.1016/S0009-2614(98)01355-4

R. K. Roy, K. Choho, F. De Proft, P. Geerlings, Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors, J. Phys. Org. Chem. 1999, 12, 503-509. doi:10.1002/(SICI)1099-1395(199906)12:6503::AID-POC149>3.0.CO;2-2

L. T. Nguyen, T. N. Le, F. De Proft, A. K. Chandra, W. Langenaeker, M. T. Nguyen, P. Geerlings, Mechanism of [2 + 1] Cycloadditions of Hydrogen Isocyanide to Alkynes: Molecular Orbital and Density Functional Theory Study, J. Am. Chem. Soc. 1999, 121, 5992-6001. doi:10.1021/ja983394r

A. Michalak, F. De Proft, P. Geerlings, R. F. Nalewajski, Fukui Functions from the Relaxed Kohn−Sham Orbitals, J. Phys. Chem. A 1999, 103, 762-771. doi:10.1021/jp982761i

T. N. Le, L. T. Nguyen, A. K. Chandra, F. De Proft, P. Geerlings, M. T. Nguyen, 1,3-Dipolar cycloadditions of thionitroso compounds (R-N=S): a density functional theory study, J. Chem. Soc., Perkin Trans. 2 1999, 1249-1256. doi:10.1039/a806687f

P. Lahorte, F. De Proft, F. Callens, P. Geerlings, W. Mondelaers, A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals, J. Phys. Chem. A 1999, 103, 11130-11135. doi:10.1021/jp992489s

P. Lahorte, F. De Proft, G. Vanhaelewyn, B. Masschaele, P. Cauwels, F. Callens, P. Geerlings, W. Mondelaers, Density Functional Calculations of Hyperfine Coupling Constants in Alanine-Derived Radicals, J. Phys. Chem. A 1999, 103, 6650-6657. doi:10.1021/jp990942u

P. Geerlings, W. Langenaeker, F. De Proft, X. Editors, Density Functional Theory : a Bridge between Chemistry and Physics, Proceedings of a two day International Symposium organized under the auspices of the FWO-Flanders Scientific Network 'Quantum Chemistry : Fundamental and Applied Aspects of Density Functional Theory'. (Introduction by P. Geerlings). VUB Pr. 1999.

P. Geerlings, W. Langenaeker, F. De Proft, Round Table Discussion (Moderator : R. Nalewajski). A reproduction of the tape recorded panel discussion at the Two day International Symposium organized under the auspices of the FWO-Flanders Scientific Network "Quantum Chemistry : Fundamental and Applied Aspects of Density Functional Theory", May 14-15, 1998, VUB, Brussels. 1999.

F. De Proft, Density Functional Theory Calculations of Molecular Charge Distributions and Chemical Reactivity Descriptors" in "Density Functional Theory : A Bridge between Chemistry and Physics, Proceedings of a Two Day International Symposium, P. Geerlings, F. De Proft, W. Langenaeker 1999, 131-154.

G. de Oliveira, J. M. L. Martin, F. De Proft, P. Geerlings, Electron affinities of the first- and second-row atoms: Benchmarkab initioand density-functional calculations, Phys. Rev. A 1999, 60, 1034-1045. doi:10.1103/PhysRevA.60.1034

S. Damoun, G. Van de Woude, K. Choho, P. Geerlings, Influence of Alkylating Reagent Softness on the Regioselectivity in Enolate Ion Alkylation:  A Theoretical Local Hard and Soft Acids and Bases Study, J. Phys. Chem. A 1999, 103, 7861-7866. doi:10.1021/jp990873j

A. Baeten, M. Tafazoli, M. Kirsch-Volders, P. Geerlings, Use of the HSAB principle in quantitative structure-activity relationships in toxicological research: Application to the genotoxicity of chlorinated hydrocarbons, Int. J. Quantum Chem. 1999, 74, 351-355. doi:10.1002/(SICI)1097-461X(1999)74:3351::AID-QUA8>3.0.CO;2-U

A. Baeten, P. Geerlings, The use of the electronegativity equalization principle to study charge distributions in enzymes: application to dipeptides, J. Mol. Struct. : THEOCHEM 1999, 465, 203-207. doi:10.1016/S0166-1280(98)00334-0

G. Van Lier, B. Safi, P. Geerlings, Charge delocalisation in hydrofullerenes and substituted hydrofullerenes: effect of deprotonation, J. Chem. Soc., Perkin Trans. 2 1998, 349-354. doi:10.1039/a705462i

G. Van Lier, P. Geerlings, Acidity and delocalisation of C70-substituted hydrofullerenes: an ab initio quantum-chemical study, Chem. Phys. Lett. 1998, 289, 591-601. doi:10.1016/S0009-2614(98)00445-X

M. Tafazoli, A. Baeten, P. Geerlings, M. Kirsch-Volders, In vitro mutagenicity and genotoxicity study of a number of short-chain chlorinated hydrocarbons using the micronudeus test and the alkaline single cell gel electrophoresis technique (Comet assay) in human lymphocytes: a structure-activity relationship (QSAR) analysis of the genotoxic and cytotoxic potential, Mutagenesis 1998, 13, 115-126. doi:10.1093/mutage/13.2.115

B. Safi, K. Choho, F. De Proft, P. Geerlings, Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols, J. Phys. Chem. A 1998, 102, 5253-5259. doi:10.1021/jp9802679

R. K. Roy, S. Krishnamurti, P. Geerlings, S. Pal, Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds, J. Phys. Chem. A 1998, 102, 3746-3755. doi:10.1021/jp973450v

R. K. Roy, F. De Proft, P. Geerlings, Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept, J. Phys. Chem. A 1998, 102, 7035-7040. doi:10.1021/jp9815661

F. Méndez, J. Tamariz, P. Geerlings, 1,3-Dipolar Cycloaddition Reactions: A DFT and HSAB Principle Theoretical Model, J. Phys. Chem. A 1998, 102, 6292-6296. doi:10.1021/jp973016t

F. Méndez, M. d. L. Romero, F. De Proft, P. Geerlings, The Basicity of p-Substituted Phenolates and the Elimination−Substitution Ratio in p-Nitrophenethyl Bromide: A HSAB Theoretical Study, J. Org. Chem. 1998, 63, 5774-5778. doi:10.1021/jo972212t

P.-O. Löwdin, P. Geerlings, F. De Proft, W. Langenaeker, Density Functional Theory : A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation. Academic Press: 1998; Vol. 33, pp 303-328.

S. Liu, V. Karasiev, R. López-Boada, F. De Proft, Polynomial and Padé Representations for the Kinetic Component Tc[ρ] of the Correlation Energy Density Functional, Int. J. Quantum Chem. 1998, 69, 513-522. doi:10.1002/(SICI)1097-461X(1998)69:4513::AID-QUA8>3.0.CO;2-Y

W. Langenaeker, F. De Proft, F. Tielens, P. Geerlings, Calculation of adsorption energies of molecules in cages: a density functional approach, Chem. Phys. Lett. 1998, 288, 628-634. doi:10.1016/S0009-2614(98)00284-X

W. Langenaeker, F. De Proft, P. Geerlings, Density Functional Theory based concepts in the quantum chemical study of zeolites and their interaction with small molecules, Invited contribution to Recent Research Developments in Physical Chemistry 1998, 2, 1219-1238.

W. Langenaeker, F. De Proft, P. Geerlings, Ab Initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, and 4,5-Didehydropyrimidine, J. Phys. Chem. A 1998, 102, 5944-5950. doi:10.1021/jp9807064

D. Gonnissen, W. Langenaeker, A. Hubin, P. Geerlings, A (surface enhanced) Raman Spectroscopy Study of the Adsorption of S2O2-3 and SCN- at a Silver Deposit, J. Raman Spectrosc. 1998, 29, 1031-1039.

F. De Proft, S. Liu, P. Geerlings, Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels, J. Chem. Phys. 1998, 108, 7549-7554. doi:10.1063/1.476188

F. De Proft, P. Geerlings, S. Liu, R. g. Parr, Preliminary results of the variational calculation of the Global Hardness and the Fukui function via an Approximation to the Hardness Kernel : Introduction of a Gaussian Basis Set, Polish J. Chem. 1998, 72, 1737-1737.

G. Boon, F. De Proft, W. Langenaeker, P. Geerlings, The use of density functional theory-based reactivity descriptors in molecular similarity calculations, Chem. Phys. Lett. 1998, 295, 122-128. doi:10.1016/S0009-2614(98)00936-1

M. Biesemans, R. Willem, S. Damoun, P. Geerlings, E. R. T. Tiekink, P. Jaumier, M. Lahcini, B. Jousseaume, Solution- and Solid-State Coordination Behavior of ω-Trichlorostannyl Alcohols, HO(CH2)nSnCl3(n= 3−5):  X-ray Diffraction, Multinuclear NMR, and AM1 Quantum Chemical Studies, Organometallics 1998, 17, 90-97. doi:10.1021/om970449

R. Balawender, L. Komorowski, F. De Proft, P. Geerlings, Derivatives of Molecular Valence as a Measure of Aromaticity, J. Phys. Chem. A 1998, 102, 9912-9917. doi:10.1021/jp982447o

A. Baeten, D. Maes, P. Geerlings, Quantumchemical Study of the Catalytic Triad in Subtilisin: the Influence of Amino Acid Substitutions on Enzymatic Activity, J. Theor. Biol. 1998, 195, 27-40. doi:10.1006/jtbi.1998.0769

Y. Verbandt, H. Thienpont, I. Veretennicoff, P. Geerlings, G. L. J. A. Rikken, Origin of the saturation of the third-order optical nonlinear response of one-dimensional conjugated systems, Chem. Phys. Lett. 1997, 270, 471-475. doi:10.1016/S0009-2614(97)00385-0

G. Van Lier, B. Safi, P. Geerlings, Acidity of substituted hydrofullerenes: Anab initio quantum-chemical study, J. Phys. Chem. Solids 1997, 58, 1719-1727. doi:10.1016/S0022-3697(97)00057-7

G. Van Lier, F. De Proft, P. Geerlings, Cost effective calculation of molecular charge distributions and gas phase deprotonation energies using density functional methods, Chem. Phys. Lett. 1997, 274, 396-404. doi:10.1016/S0009-2614(97)00640-4

J. C. Peirs, F. De Proft, G. Baron, C. Van Alsenoy, P. Geerlings, Non-empirical quantum chemical calculation of Henry and separation constants and heats of adsorption for diatomic gases in faujasite, Chem. Commun. 1997, 531-532. doi:10.1039/a608061h

J. Olivero, T. Gracia, P. Payares, R. Vivas, D. Díaz, E. Daza, P. Geerlings, Molecular Structure and Gas Chromatographic Retention Behavior of the Components of Ylang-Ylang Oil, J. Pharm. Sci. 1997, 86, 625-630. doi:10.1021/js960196u

S. Liu, F. De Proft, R. G. Parr, Simplified Models for Hardness Kernel and Calculations of Global Hardness, J. Phys. Chem. A 1997, 101, 6991-6997. doi:10.1021/jp971263r

P. Geerlings, F. De Proft, W. Langenaeker, DFT based descriptors of acidity and basicity in organic and inorganic systems, R. Schoonheydt Editor, Transworld Research Network 1997, 1-44.

P. Geerlings, F. De Proft, W. Langenaeker, Acidity and Basicity : the role of Electronegativity, Hardness and Softness. 1997.

F. De Proft, S. Liu, R. G. Parr, Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory, J. Chem. Phys. 1997, 107, 3000-3006. doi:10.1063/1.474657

F. De Proft, P. Geerlings, Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods, J. Chem. Phys. 1997, 106, 3270-3279. doi:10.1063/1.473796

F. De Proft, P. Geerlings, Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities, J. Phys. Chem. A 1997, 101, 5344-5346. doi:10.1021/jp963775w

S. Damoun, G. Van de Woude, F. Méndez, P. Geerlings, Local Softness as a Regioselectivity Indicator in [4+2] Cycloaddition Reactions, J. Phys. Chem. A 1997, 101, 886-893. doi:10.1021/jp9611840

S. Damoun, W. Langenaeker, P. Geerlings, Acidity of Zeolites and Silanols: Study of the Influence of Size and Softness of the Global System on the Electronegativity−Softness Competition in Halogenated Model Systems, J. Phys. Chem. A 1997, 101, 6951-6954. doi:10.1021/jp970776v

K. Choho, G. Van de Woude, G. Van Lier, P. Geerlings, An ab initio quantum chemical study on the structure, stability and polymerization of C28 and its derivatives, J. Mol. Struct. : THEOCHEM 1997, 417, 265-276. doi:10.1016/S0166-1280(97)00014-6

A. K. Chandra, P. Geerlings, M. T. Nguyen, On the Asynchronism of Isocyanide Addition to Dipolarophiles: Application of Local Softness, J. Org. Chem. 1997, 62, 6417-6419. doi:10.1021/jo9703055

Y. Verbandt, H. Thienpont, I. Veretennicoff, P. Geerlings, Optical properties of pyrrole oligomers: a coupled quantum oscillator approach, Chem. Phys. Lett. 1996, 251, 47-51. doi:10.1016/0009-2614(96)00051-6

H. Toufar, K. Nulens, G. O. A. Janssens, W. J. Mortier, R. A. Schoonheydt, F. De Proft, P. Geerlings, Dependence of the Hardness of Atoms in Molecules on the Local Environment: An ab Initio Study, J. Phys. Chem. 1996, 100, 15383-15387. doi:10.1021/jp960693z

W. Langenaeker, F. De Proft, P. Geerlings, Electron correlation effects on Fukui functions, J. Mol. Struct. : THEOCHEM 1996, 362, 175-179. doi:10.1016/0166-1280(95)04399-3

P. Geerlings, W. Langenaeker, F. De Proft, A. Baeten, Molecular Electrostatic Potentials vs. DFT descriptors of reactivity. Elsevier: 1996; p 587-617.

P. Geerlings, F. De Proft, J. M. L. Martin, Density-Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties, Theoretical and Computational Chemistry 1996, 773-809. doi:10.1016/S1380-7323(96)80103-8

F. De Proft, C. Van Alsenoy, P. Geerlings, Ab Initio Study of the Endohedral Complexes of C60, Si60, and Ge60 with Monoatomic Ions: Influence of Electrostatic Effects and Hardness, J. Phys. Chem. 1996, 100, 7440-7448. doi:10.1021/jp960174w

F. De Proft, J. M. L. Martin, P. Geerlings, Calculation of molecular electrostatic potentials and Fukui functions using density functional methods, Chem. Phys. Lett. 1996, 256, 400-408. doi:10.1016/0009-2614(96)00469-1

F. De Proft, J. M. L. Martin, P. Geerlings, On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities, Chem. Phys. Lett. 1996, 250, 393-401. doi:10.1016/0009-2614(96)00057-7

F. De Proft, P. Geerlings, Ab initio and density functional study of the Jahn-Teller distortion in the silane radical cation, Chem. Phys. Lett. 1996, 262, 782-788. doi:10.1016/S0009-2614(96)01152-9

K. Choho, G. Van Lier, G. Van de Woude, P. Geerlings, Acidity of hydrofullerenes: a quantum chemical study, J. Chem. Soc., Perkin Trans. 2 1996, 1723-1723. doi:10.1039/p29960001723

K. Choho, W. Langenaeker, G. Van de Woude, P. Geerlings, Local softness and hardness as reactivity indices in the fullerenes C24C76, J. Mol. Struct. : THEOCHEM 1996, 362, 305-315. doi:10.1016/0166-1280(95)04432-9

M. Biesemans, R. Willem, S. Damoun, P. Geerlings, M. Lahcini, P. Jaumier, B. Jousseaume, Coordination Behavior of ω-(Trichlorostannyl)alkyl Acetates, CH3COO(CH2)nSnCl3 (n = 3−5): A Solution and Solid-State Multinuclear NMR and AM1 Quantum-Chemical Study, Organometallics 1996, 15, 2237-2245. doi:10.1021/om950946v

A. Baeten, F. De Proft, P. Geerlings, Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors, Int. J. Quantum Chem. 1996, 60, 931-939. doi:10.1002/(SICI)1097-461X(1996)60:4931::AID-QUA14>3.0.CO;2-7

Y. Verbandt, H. Thienpont, I. Veretennicoff, P. Geerlings, G. l. j. a. Rikken, Optical response of conjugated systems : Length dependence and conformation, Nonlinear Optics 1995, 12, 75-82.

E. Tijskens, W. A. Viaene, P. Geerlings, The ionic model: Extension to spatial charge distributions, derivation of an interaction potential for silica polymorphs, Phys. Chem. Miner. 1995, 22. doi:10.1007/BF00202299

W. Langenaeker, F. De Proft, P. Geerlings, Development of Local Hardness-Related Reactivity Indices: Their Application in a Study of the SE at Monosubstituted Benzenes within the HSAB Context, J. Phys. Chem. 1995, 99, 6424-6431. doi:10.1021/j100017a022

F. De Proft, K. D. Sen, P. Geerlings, Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions, Chem. Phys. Lett. 1995, 247, 154-158. doi:10.1016/0009-2614(95)01199-7

F. De Proft, W. Langenaeker, P. Geerlings, Acidity of first- and second-row hydrides: Effects of electronegativity and hardness, Int. J. Quantum Chem. 1995, 55, 459-468. doi:10.1002/qua.560550604

F. De Proft, W. Langenaeker, P. Geerlings, Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing?, Tetrahedron 1995, 51, 4021-4032. doi:10.1016/0040-4020(95)00143-V

F. De Proft, W. Langenaeker, P. Geerlings, A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties, J. Mol. Struct. : THEOCHEM 1995, 339, 45-55. doi:10.1016/0166-1280(95)04181-5

S. Damoun, W. Langenaeker, G. Van de Woude, P. Geerlings, Acidity of Halogenated Alcohols and Silanols: Competition of Electronegativity and Softness in Second and Higher Row Atoms, J. Phys. Chem. 1995, 99, 12151-12157. doi:10.1021/j100032a016

K. Choho, W. Langenaeker, G. Van De Woude, P. Geerlings, Reactivity of fullerenes. Quantum-chemical descriptors versus curvature, J. Mol. Struct. : THEOCHEM 1995, 338, 293-301. doi:10.1016/0166-1280(94)04068-4

A. Baeten, F. De Proft, P. Geerlings, Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects, Chem. Phys. Lett. 1995, 235, 17-21. doi:10.1016/0009-2614(95)00084-H

Y. Verbandt, H. Thienpont, I. Veretennicoff, P. Geerlings, G. l. j. a. Rikken, Non linear Optical Properties of Conjugated oligomers : a Simple Model for Length dependence and Conformation, IEEE Nonlinear Optics 1994, 102-102.

Y. Verbandt, H. Thienpont, I. Veretennicoff, P. Geerlings, G. L. J. A. Rikken, Resonant Tunneling and the Optical Response of Conjugated Molecules, Optics and Photonics News 1994, 5, 33-33. doi:10.1364/OPN.5.12.000033

E. Tijskens, W. A. Viaene, P. Geerlings, The ionic model: Extension to spatial charge distributions, Phys. Chem. Miner. 1994, 20, 601-616. doi:10.1007/BF00211856

W. Langenaeker, F. De Proft, P. Geerlings, Limited configuration interaction calculations of one-electron properties: the use of a window, J. Mol. Struct. : THEOCHEM 1994, 313, 283-290. doi:10.1016/0166-1280(94)85009-7

W. Langenaeker, N. Coussement, F. De Proft, P. Geerlings, Quantum Chemical Study of the Influence of Isomorphous Substitution on the Catalytic Activity of Zeolites: An Evaluation of Reactivity Indexes, J. Phys. Chem. 1994, 98, 3010-3014. doi:10.1021/j100062a044

F. De Proft, P. Geerlings, The effect of electron correlation on the shell structure of atoms, Chem. Phys. Lett. 1994, 220, 405-410. doi:10.1016/0009-2614(94)00187-1

F. De Proft, S. Amira, K. Choho, P. Geerlings, Quantum-Chemical Study of the Acidity of Substituted Acetic Acids with Density Functional Theory Based Descriptors, J. Phys. Chem. 1994, 98, 5227-5233. doi:10.1021/j100071a010

A. Baeten, F. De Proft, W. Langenaeker, P. Geerlings, On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines, J. Mol. Struct. : THEOCHEM 1994, 306, 203-211. doi:10.1016/0166-1280(94)80041-3

F. De Proft, W. Langenaeker, P. Geerlings, Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness, J. Phys. Chem. 1993, 97, 1826-1831. doi:10.1021/j100111a018

M. Tielemans, V. Areschka, J. Colomer, R. Promel, W. Langenaeker, P. Geerlings, Reactivity of 2-t-butyl-4,5-didehydropyrimidine and electronic structure of the parent hetaryne, Tetrahedron 1992, 48, 10575-10586. doi:10.1016/S0040-4020(01)88355-1

W. Langenaeker, K. Demel, P. Geerlings, Quantum-chemical study of the Fukui function as a reactivity index, J. Mol. Struct. : THEOCHEM 1992, 259, 317-330. doi:10.1016/0166-1280(92)87022-R

W. Langenaeker, K. Demel, P. Geerlings, Quantum-chemical study of the Fukui function as a reactivity index, J. Mol. Struct. : THEOCHEM 1991, 234, 329-342. doi:10.1016/0166-1280(91)89021-R

H. P. Figeys, P. Geerlings, Some Aspects of the Quantumchemical Interpretation of Integrated Intensities of Infrared Absorption Bands. Springer Berlin Heidelberg: 1991; p 25-62.

W. Langenaeker, M. De Decker, P. Geerlings, P. Raeymaekers, Quantum-chemical study of the Fukui function as a reactivity index: probing the acidity of bridging hydroxyls in zeolite-type model systems, J. Mol. Struct. : THEOCHEM 1990, 207, 115-130. doi:10.1016/0166-1280(90)85159-K