AAAAAA
Results: 1-25/39
Authors:
Nguyen, LT
De Proft, F
Nguyen, MT
Geerlings, P
Citation: Lt. Nguyen et al., Theoretical study of cyclopropenones and cyclopropenethiones: decomposition via intermediates, J CHEM S P2, (6), 2001, pp. 898-905
Authors:
Vanhaelewyn, G
Lahorte, P
De Proft, F
Mondelaers, W
Geerlings, P
Callens, F
Citation: G. Vanhaelewyn et al., Electron magnetic resonance study of stable radicals in irradiated D-fructose single crystals, PHYS CHEM P, 3(9), 2001, pp. 1729-1735
Authors:
Tielens, F
Geerlings, P
Citation: F. Tielens et P. Geerlings, An ab initio study of adsorption related properties of diatomic molecules in zeolites, J MOL CAT A, 166(1), 2001, pp. 175-187
Authors:
Vos, AM
De Proft, F
Schoonheydt, RA
Geerlings, P
Citation: Am. Vos et al., Calculation of reaction rate constants for hydrogen-deuterium exchange reactions of methane catalysed by acid zeolites, CHEM COMMUN, (12), 2001, pp. 1108-1109
Authors:
Boon, G
Langenaeker, W
De Proft, F
De Winter, H
Tollenaere, JP
Geerlings, P
Citation: G. Boon et al., Systematic study of the quality of various quantum similarity descriptors.Use of the autocorrelation function and principal component analysis, J PHYS CH A, 105(38), 2001, pp. 8805-8814
Authors:
Safi, B
Choho, K
Geerlings, P
Citation: B. Safi et al., Quantum chemical study of the thermodynamic and kinetic aspects of the S(N)2 reaction in gas phase and solution using a DFT interpretation, J PHYS CH A, 105(3), 2001, pp. 591-601
Authors:
Balawender, R
Safi, B
Geerlings, P
Citation: R. Balawender et al., Solvent effect on the global and atomic DFT-based reactivity descriptors using the effective fragment potential model. Solvation of ammonia, J PHYS CH A, 105(27), 2001, pp. 6703-6710
Authors:
Tielens, F
De Proft, F
Geerlings, P
Citation: F. Tielens et al., Density functional theory study of the conformation and energetics of silanol and disiloxane, J MOL ST-TH, 542, 2001, pp. 227-237
Authors:
Nguyen, LT
De Proft, F
Chandra, AK
Uchimaru, T
Nguyen, MT
Geerlings, P
Citation: Lt. Nguyen et al., Nitrous oxide as a 1,3-dipole: A theoretical study of its cycloaddition mechanism, J ORG CHEM, 66(18), 2001, pp. 6096-6103
Authors:
Nguyen, LT
De Proft, F
Nguyen, MT
Geerlings, P
Citation: Lt. Nguyen et al., Theoretical study of [2+1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethiones, J ORG CHEM, 66(12), 2001, pp. 4316-4326
Authors:
Balawender, R
Geerlings, P
Citation: R. Balawender et P. Geerlings, Nuclear Fukui function from coupled perturbed Hartree-Fock equations, J CHEM PHYS, 114(2), 2001, pp. 682-691
Authors:
Balawender, R
De Proft, F
Geerlings, P
Citation: R. Balawender et al., Nuclear Fukui function and Berlin's binding function: Prediction of the Jahn-Teller distortion, J CHEM PHYS, 114(10), 2001, pp. 4441-4449
Authors:
Tielens, F
Geerlings, P
Citation: F. Tielens et P. Geerlings, Henry constants predicted using multipole expansion for the interaction energies, INT J QUANT, 84(1), 2001, pp. 58-69
Authors:
De Proft, F
Geerlings, P
Citation: F. De Proft et P. Geerlings, Conceptual and computational DFT in the study of aromaticity, CHEM REV, 101(5), 2001, pp. 1451-1464
Authors:
Tielens, F
Langenaeker, W
Ocakoglu, AR
Geerlings, P
Citation: F. Tielens et al., Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites, J COMPUT CH, 21(11), 2000, pp. 909-922
Authors:
De Proft, F
Tielens, F
Geerlings, P
Citation: F. De Proft et al., Performance and basis set dependence of density functional theory dipole and quadrupole moments, J MOL ST-TH, 506, 2000, pp. 1-8
Authors:
Tielens, F
Langenaeker, W
Geerlings, P
Citation: F. Tielens et al., Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites, J MOL ST-TH, 496, 2000, pp. 153-162
Authors:
Manoharan, M
De Proft, F
Geerlings, P
Citation: M. Manoharan et al., Enhanced aromaticity of the transition structures for the Diels-Alder reactions of quinodimethanes: Evidence from ab initio and DFT computations, J ORG CHEM, 65(23), 2000, pp. 7971-7976
Authors:
Manoharan, M
De Proft, F
Geerlings, P
Citation: M. Manoharan et al., Aromaticity interplay between quinodimethanes and C-60 in Diels-Alder reactions: Insights from a theoretical study, J ORG CHEM, 65(19), 2000, pp. 6132-6137
Authors:
Geerlings, P
De Proft, F
Citation: P. Geerlings et F. De Proft, HSAB principle: Applications of its global and local forms in organic chemistry, INT J QUANT, 80(2), 2000, pp. 227-235
Authors:
Van Lier, G
Van Alsenoy, C
Van Doren, V
Geerlings, P
Citation: G. Van Lier et al., Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene, CHEM P LETT, 326(1-2), 2000, pp. 181-185
Authors:
Michalak, A
De Proft, F
Geerlings, P
Nalewajski, RF
Citation: A. Michalak et al., Fukui functions from the relaxed Kohn-Sham orbitals, J PHYS CH A, 103(6), 1999, pp. 762-771
Authors:
Lahorte, P
De Proft, F
Callens, F
Geerlings, P
Mondelaers, W
Citation: P. Lahorte et al., A density functional study of hyperfine coupling constants in steroid radicals, J PHYS CH A, 103(50), 1999, pp. 11130-11135
Authors:
Damoun, S
Van de Woude, G
Choho, K
Geerlings, P
Citation: S. Damoun et al., Influence of alkylating reagent softness on the regioselectivity in enolate ion alkylation: A theoretical local hard and soft acids and bases study, J PHYS CH A, 103(39), 1999, pp. 7861-7866
Authors:
Lahorte, P
De Proft, F
Vanhaelewyn, G
Masschaele, B
Cauwels, P
Callens, F
Geerlings, P
Mondelaers, W
Citation: P. Lahorte et al., Density functional calculations of hyperfine coupling constants in alanine-derived radicals, J PHYS CH A, 103(33), 1999, pp. 6650-6657