| 1 |
Calculation of Ionization Energies, Electron-Affinities, Electronegativities, and Hardnesses Using Density-Functional Methods
Deproft F, Geerlings P
Journal of Chemical Physics, 106(8), 3270, 1997 |
| 2 |
Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory
DeProft F, Liu SB, Parr RG
Journal of Chemical Physics, 107(8), 3000, 1997 |
| 3 |
Contribution of the Shape Factor Sigma(R) to Atomic and Molecular Electronegativities
Deproft F, Geerlings P
Journal of Physical Chemistry A, 101(29), 5344, 1997 |
| 4 |
Simplified models for hardness kernel and calculations of global hardness
Liu SB, DeProft F, Parr RG
Journal of Physical Chemistry A, 101(37), 6991, 1997 |
| 5 |
Ab-Initio Study of the Endohedral Complexes of C-60, Si-60, and Ge-60 with Monoatomic Ions - Influence of Electrostatic Effects and Hardness
Deproft F, Vanalsenoy C, Geerlings P
Journal of Physical Chemistry, 100(18), 7440, 1996 |
| 6 |
Dependence of the Hardness of Atoms in Molecules on the Local Environment - An Ab-Initio Study
Toufar H, Nulens K, Janssens GO, Mortier WJ, Schoonheydt RA, Deproft F, Geerlings P
Journal of Physical Chemistry, 100(38), 15383, 1996 |
| 7 |
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 |
| 8 |
Quantum-Chemical Study of the Influence of Isomorphous Substitution on the Catalytic Activity of Zeolites - An Evaluation of Reactivity Indexes
Langenaeker W, Coussement N, Deproft F, Geerlings P
Journal of Physical Chemistry, 98(11), 3010, 1994 |
| 9 |
Quantum-Chemical Study of the Acidity of-Substituted Acetic-Acids with Density-Functional Theory-Based Descriptors
Deproft F, Amira S, Choho K, Geerlings P
Journal of Physical Chemistry, 98(20), 5227, 1994 |
