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Results:
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Results: 24
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:
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:
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
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:
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:
Manoharan, M
De Proft, F
Goerlings, P
Citation: M. Manoharan et al., A computational study of aromaticity-controlled Diels-Alder reactions, J CHEM S P2, (8), 2000, pp. 1767-1773
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:
Liu, SB
De Proft, F
Nagy, A
Parr, RG
Citation: Sb. Liu et al., Exchange-energy density functionals as linear combinations of homogeneous functionals of density, ADV QUANT C, 36, 2000, pp. 77-91
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:
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:
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
Authors:
Roy, RK
Choho, K
De Proft, F
Geerlings, P
Citation: Rk. Roy et al., Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors, J PHYS ORG, 12(6), 1999, pp. 503-509
Authors:
Le, TN
Nguyen, LT
Chandra, AK
De Proft, F
Geerlings, P
Nguyen, MT
Citation: Tn. Le et al., 1,3-dipolar cycloadditions of thionitroso compounds (R-N=S): a density functional theory study, J CHEM S P2, (6), 1999, pp. 1249-1255
Authors:
Safi, B
Choho, K
De Proft, F
Geerlings, P
Citation: B. Safi et al., Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach, CHEM P LETT, 300(1-2), 1999, pp. 85-92
Authors:
Nguyen, LT
Le, TN
De Proft, F
Chandra, AK
Langenaeker, W
Nguyen, MT
Geerlings, P
Citation: Lt. Nguyen et al., Mechanism of [2+1] cycloadditions of hydrogen isocyanide to alkynes: Molecular orbital and density functional theory study, J AM CHEM S, 121(25), 1999, pp. 5992-6001
Authors:
Balawender, R
Komorowski, L
De Proft, F
Geerlings, P
Citation: R. Balawender et al., Derivatives of molecular valence as a measure of aromaticity, J PHYS CH A, 102(48), 1998, pp. 9912-9917
Authors:
Langenaeker, W
De Proft, F
Geerlings, P
Citation: W. Langenaeker et al., Density-functional theory based concepts in the quantum chemical study of zeolites and their interaction with small molecules, RRD PHYS CH, 2, 1998, pp. 1219-1238
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