| 1 |
On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness
Islam N, Ghosh DC
International Journal of Molecular Sciences, 13(2), 2160, 2012 |
| 2 |
Electronegativity equalization method: Parameterization and validation for large sets of organic, organohalogene and organometal molecule
Varekova RS, Jirouskova Z, Vanek J, Suchomel S, Koca J
International Journal of Molecular Sciences, 8(7), 572, 2007 |
| 3 |
Analysis of thermally stimulated depolarization currents (TSDC) measured on exchanged clays
Medout-Marere V, Belarbi H, Haouzi A, Giuntini JC, Douillard JM, Zanchetta JV, Vanderschueren J
Journal of Colloid and Interface Science, 223(1), 61, 2000 |
| 4 |
The structure of water in crystalline aluminophosphates: Isolated water and intermolecular clusters probed by Raman spectroscopy, NMR and structural modeling
Knops-Gerrits PP, Toufar H, Li XY, Grobet P, Schoonheydt RA, Jacobs PA, Goddard WA
Journal of Physical Chemistry A, 104(11), 2410, 2000 |
| 5 |
Adsorption sites and diffusion rates of benzene in HY zeolite by force field based simulations
Jousse F, Auerbach SM, Vercauteren DP
Journal of Physical Chemistry B, 104(10), 2360, 2000 |
| 6 |
Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
Banks JL, Kaminski GA, Zhou RH, Mainz DT, Berne BJ, Friesner RA
Journal of Chemical Physics, 110(2), 741, 1999 |
| 7 |
Fukui functions from the relaxed Kohn-Sham orbitals
Michalak A, De Proft F, Geerlings P, Nalewajski RF
Journal of Physical Chemistry A, 103(6), 762, 1999 |
| 8 |
A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited electronic states
Chattaraj PK, Poddar A
Journal of Physical Chemistry A, 102(48), 9944, 1998 |
| 9 |
Interaction Potential of Al3+ in Water from First Principles Calculations
Wasserman E, Rustad JR, Xantheas SS
Journal of Chemical Physics, 106(23), 9769, 1997 |
| 10 |
Kohn-SHAM Orbital Formulation of the Chemical Electronic Responses, Including the Hardness
Senet P
Journal of Chemical Physics, 107(7), 2516, 1997 |
