| Conceptual density functional theory P Geerlings, F De Proft, W Langenaeker Chemical reviews 103 (5), 1793-1874, 2003 | 5159 | 2003 |
| Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density F De Proft, C Van Alsenoy, A Peeters, W Langenaeker, P Geerlings Journal of computational chemistry 23 (12), 1198-1209, 2002 | 301 | 2002 |
| Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness F De Proft, W Langenaeker, P Geerlings The Journal of Physical Chemistry 97 (9), 1826-1831, 1993 | 216 | 1993 |
| Density functional theory: a source of chemical concepts and a cost-effective methodology for their calculation P Geerlings, F De Proft, W Langenaeker Advances in quantum chemistry 33, 303-328, 1998 | 215* | 1998 |
| Computational medicinal chemistry for drug discovery P Bultinck, H De Winter, W Langenaeker, JP Tollenare CRC Press, 2003 | 202 | 2003 |
| Development of local hardness-related reactivity indices: Their application in a study of the SE at monosubstituted benzenes within the HSAB context W Langenaeker, F De Proft, P Geerlings The Journal of Physical Chemistry 99 (17), 6424-6431, 1995 | 189 | 1995 |
| The electronegativity equalization method I: Parametrization and validation for atomic charge calculations P Bultinck, W Langenaeker, P Lahorte, F De Proft, P Geerlings, ... The Journal of Physical Chemistry A 106 (34), 7887-7894, 2002 | 175 | 2002 |
| The electronegativity equalization method II: applicability of different atomic charge schemes P Bultinck, W Langenaeker, P Lahorte, F De Proft, P Geerlings, ... The Journal of Physical Chemistry A 106 (34), 7895-7901, 2002 | 152 | 2002 |
| Quantum-chemical study of the Fukui function as a reactivity index: Part 2. Electrophilic substitution on mono-substituted benzenes W Langenaeker, K Demel, P Geerlings Journal of Molecular Structure: THEOCHEM 234, 329-342, 1991 | 147 | 1991 |
| Negative Fukui functions: New insights based on electronegativity equalization P Bultinck, R Carbó-Dorca, W Langenaeker © Journal of Chemical Physics, 2003, vol. 118, núm. 10, p. 4349-4356, 2003 | 137 | 2003 |
| Mechanism of [2+ 1] cycloadditions of hydrogen isocyanide to alkynes: molecular orbital and density functional theory study LT Nguyen, TN Le, F De Proft, AK Chandra, W Langenaeker, MT Nguyen, ... Journal of the American Chemical Society 121 (25), 5992-6001, 1999 | 133 | 1999 |
| Quantum-chemical study of the Fukui function as a reactivity index: probing the acidity of bridging hydroxyls in zeolite-type model systems W Langenaeker, M De Decker, P Geerlings, P Raeymaekers Journal of Molecular Structure: THEOCHEM 207 (1-2), 115-130, 1990 | 91 | 1990 |
| Quantum chemical study of the influence of isomorphous substitution on the catalytic activity of zeolites: an evaluation of reactivity indexes W Langenaeker, N Coussement, F De Proft, P Geerlings The Journal of Physical Chemistry 98 (11), 3010-3014, 1994 | 89 | 1994 |
| Quantum-chemical study of the Fukui function as a reactivity index: part 3. Nucleophilic addition to α, β-unsaturated compounds W Langenaeker, K Demel, P Geerlings Journal of Molecular Structure: THEOCHEM 259, 317-330, 1992 | 81 | 1992 |
| Determination of the Stereochemistry of 3-Hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]- pyridine by Vibrational Circular Dichroism and the Effect of DFT … T Kuppens, W Langenaeker, JP Tollenaere, P Bultinck The Journal of Physical Chemistry A 107 (4), 542-553, 2003 | 72 | 2003 |
| Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing? F De Proft, W Langenaeker, P Geerlings Tetrahedron 51 (14), 4021-4032, 1995 | 69 | 1995 |
| Ab initio and density functional theory study of the geometry and reactivity of benzyne, 3-fluorobenzyne, 4-fluorobenzyne, and 4, 5-didehydropyrimidine W Langenaeker, F De Proft, P Geerlings The Journal of Physical Chemistry A 102 (29), 5944-5950, 1998 | 54 | 1998 |
| A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties F De Proft, W Langenaeker, P Geerlings Journal of Molecular Structure: THEOCHEM 339 (1-3), 45-55, 1995 | 54 | 1995 |
| On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines A Baeten, F De Proft, W Langenaeker, P Geerlings Journal of Molecular Structure: THEOCHEM 306 (2-3), 203-211, 1994 | 51 | 1994 |
| Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method P Bultinck, W Langenaeker, R Carbó-Dorca, JP Tollenaere Journal of chemical information and computer sciences 43 (2), 422-428, 2003 | 48 | 2003 |
