| 1 |
Conceptual density functional theory
Geerlings P, De Proft F, Langenaeker W
Chemical Reviews, 103(5), 1793, 2003 |
| 2 |
Negative Fukui functions: New insights based on electronegativity equalization
Bultinck P, Carbo-Dorca R, Langenaeker W
Journal of Chemical Physics, 118(10), 4349, 2003 |
| 3 |
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 integration grids
Kuppens T, Langenaeker W, Tollenaere JP, Bultinck P
Journal of Physical Chemistry A, 107(4), 542, 2003 |
| 4 |
The electronegativity equalization method I: Parametrization and validation for atomic charge calculations
Bultinck P, Langenaeker W, Lahorte P, De Proft F, Geerlings P, Waroquier M, Tollenaere JP
Journal of Physical Chemistry A, 106(34), 7887, 2002 |
| 5 |
The electronegativity equalization method II: Applicability of different atomic charge schemes
Bultinck P, Langenaeker W, Lahorte P, De Proft F, Geerlings P, Van Alsenoy C, Tollenaere JP
Journal of Physical Chemistry A, 106(34), 7895, 2002 |
| 6 |
Systematic study of the quality of various quantum similarity descriptors. Use of the autocorrelation function and principal component analysis
Boon G, Langenaeker W, De Proft F, De Winter H, Tollenaere JP, Geerlings P
Journal of Physical Chemistry A, 105(38), 8805, 2001 |
| 7 |
Mechanism of [2+1] cycloadditions of hydrogen isocyanide to alkynes: Molecular orbital and density functional theory study
Nguyen LT, Le TN, De Proft F, Chandra AK, Langenaeker W, Nguyen MT, Geerlings P
Journal of the American Chemical Society, 121(25), 5992, 1999 |
| 8 |
Ab initio and density functional theory study of the geometry and reactivity of benzyne, 3-fluorobenzyne, 4-fluorobenzyne, and 4,5-didehydropyrimidine
Langenaeker W, De Proft F, Geerlings P
Journal of Physical Chemistry A, 102(29), 5944, 1998 |
| 9 |
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
Damoun S, Langenaeker W, Geerlings P
Journal of Physical Chemistry A, 101(37), 6951, 1997 |
| 10 |
Development of Local Hardness Related Reactivity Indexes - Their Application in a Study of the Se at Monosubstituted Benzenes Within the Hsab Context
Langenaeker W, Deproft F, Geerlings P
Journal of Physical Chemistry, 99(17), 6424, 1995 |
