| 1 |
DFT study on the electrophilic aromatic substitution catalyzed by Lewis acids
Vos AM, Schoonheydt RA, De Proft F, Geerlings P
Journal of Catalysis, 220(2), 333, 2003 |
| 2 |
Nonlocal (pair site) reactivity from second-order static density response function: Gas- and solution-phase reactivity of the acetaldehyde enolate as a test case
Contreras R, Domingo LR, Andres J, Perez P, Tapia O
Journal of Physical Chemistry A, 103(10), 1367, 1999 |
| 3 |
Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels
De Proft F, Liu SB, Geerlings P
Journal of Chemical Physics, 108(18), 7549, 1998 |
| 4 |
2nd-Order Density-Functional Description of Molecules and Chemical-Changes
Liu SB, Parr RG
Journal of Chemical Physics, 106(13), 5578, 1997 |
| 5 |
Modeling of Voltage-Application to Metallic Electrodes Using Density-Functional Theory
Bureau C, Lecayon G
Journal of Chemical Physics, 106(21), 8821, 1997 |
| 6 |
Nonlinear Electronic Responses, Fukui Functions and Hardnesses as Functionals of the Ground-State Electronic Density
Senet P
Journal of Chemical Physics, 105(15), 6471, 1996 |
| 7 |
Reactivity Kernels, the Normal-Modes of Chemical-Reactivity, and the Hardness and Softness Spectra
Cohen MH, Gandugliapirovano MV, Kudrnovsky J
Journal of Chemical Physics, 103(9), 3543, 1995 |
| 8 |
Molecular Softness, Hypersoftness, Infrared-Absorption, and Vibrational Raman-Scattering - New Relations Derived from Nonlocal Polarizability Densities
Liu PH, Hunt KL
Journal of Chemical Physics, 103(24), 10597, 1995 |
| 9 |
Electronic and Nuclear-Chemical Reactivity
Cohen MH, Gandugliapirovano MV, Kudrnovsky J
Journal of Chemical Physics, 101(10), 8988, 1994 |
| 10 |
Orbital Interactions and Chemical Hardness
Fujimoto H, Satoh S
Journal of Physical Chemistry, 98(5), 1436, 1994 |
