| 1 |
Site of protonation in aniline and substituted anilines in the gas phase : A study via the local hard and soft acids and bases concept
Roy RK, de Proft F, Geerlings P
Journal of Physical Chemistry A, 102(35), 7035, 1998 |
| 2 |
Solvation effects on diradicals and zwitterions : Tetramethylenes and trimethylenes
Jug K, Kolle C
Journal of Physical Chemistry B, 102(34), 6605, 1998 |
| 3 |
Conformational Dependence of the Electronic-Properties of (Fe(Sch3)(4))(-,2-)
Koerner JB, Ichiye T
Journal of Physical Chemistry B, 101(18), 3633, 1997 |
| 4 |
The Sam Model for Wear Inhibitor Performance of Dithiophosphates on Iron-Oxide
Jiang SY, Frazier R, Yamaguchi ES, Blanco M, Dasgupta S, Zhou YH, Cagin T, Tang YC, Goddard WA
Journal of Physical Chemistry B, 101(39), 7702, 1997 |
| 5 |
Toward an Understanding of Zeolite-Y as a Cracking Catalyst with the Use of Periodic Charge Equilibration
Ramachandran S, Lenz TG, Skiff WM, Rappe AK
Journal of Physical Chemistry, 100(14), 5898, 1996 |
| 6 |
A Comparative-Study of the Gas-Phase Acidities of Aliphatic-Alcohols and Carboxylic-Acids from Generalized Valence-Bond and Generalized Multistructural Calculations
Neto JD, Nascimento MA
Journal of Physical Chemistry, 100(37), 15105, 1996 |
| 7 |
Structures, Vibrations, and Force-Fields of Dithiophosphate Wear Inhibitors from Ab-Initio Quantum-Chemistry
Jiang SY, Dasgupta S, Blanco M, Frazier R, Yamaguchi ES, Tang YC, Goddard WA
Journal of Physical Chemistry, 100(39), 15760, 1996 |
| 8 |
New Strategies to Incorporate the Solvent Polarization in Self-Consistent Reaction Field and Free-Energy Perturbation Simulations
Luque FJ, Bofill JM, Orozco M
Journal of Chemical Physics, 103(23), 10183, 1995 |
| 9 |
Hydrated Proton Clusters and Solvent Effects on the Proton-Transfer Barrier - A Density-Functional Study
Wei DQ, Salahub DR
Journal of Chemical Physics, 101(9), 7633, 1994 |
| 10 |
Principal Components of Ionicity
Meister J, Schwarz WH
Journal of Physical Chemistry, 98(33), 8245, 1994 |
