| 1 |
A study of the nitrogen NMR spectra of azoles and their solvent dependence
Jaszunski M, Mikkelsen KV, Rizzo A, Witanowski M
Journal of Physical Chemistry A, 104(7), 1466, 2000 |
| 2 |
Ab-Initio Calculations on Neutral and Alkaline Hydrolyzes of Beta-Lactam Antibiotics - A Theoretical-Study Including Solvent Effects
Pitarch J, Ruizlopez MF, Pascualahuir JL, Silla E, Tunon I
Journal of Physical Chemistry B, 101(18), 3581, 1997 |
| 3 |
Structural and Solvent Effects on the Mechanism of the Thermal Decarboxylation of 2-Oxetanones - A Limiting Case Between Concerted and Stepwise Pathways in Pericyclic-Reactions
Morao I, Lecea B, Arrieta A, Cossio FP
Journal of the American Chemical Society, 119(4), 816, 1997 |
| 4 |
Quantum-Mechanical Geometry Optimization in Solution Using a Finite-Element Continuum Electrostatics Method
Cortis CM, Langlois JM, Beachy MD, Friesner RA
Journal of Chemical Physics, 105(13), 5472, 1996 |
| 5 |
Ab-Initio Studies on the Structure of Silyl Isocyanate in the Gas-Phase, in Solution, and in the Crystalline State
Roa G, Ugalde JM, Cossio FP
Journal of Physical Chemistry, 100(23), 9619, 1996 |
| 6 |
Solvent Effects .5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation Ab-Initio Reaction Field Calculations
Foresman JB, Keith TA, Wiberg KB, Snoonian J, Frisch MJ
Journal of Physical Chemistry, 100(40), 16098, 1996 |
| 7 |
What Happens to Salt-Bridges in Nonaqueous Environments - Insights from Quantum-Mechanics Calculations
Zheng YJ, Ornstein RL
Journal of the American Chemical Society, 118(45), 11237, 1996 |
| 8 |
Calculation of the Weights of Resonance Structures of Molecules in Solution
Parrondo RM, Karafiloglou P, Pappalardo RR, Marcos ES
Journal of Physical Chemistry, 99(17), 6461, 1995 |
| 9 |
Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios
Wiberg KB, Keith TA, Frisch MJ, Murcko M
Journal of Physical Chemistry, 99(22), 9072, 1995 |
| 10 |
Evaluation of the Redox Potential of Ag-1(I)(CN)(2)-/Ag-1(0)(CN)(2)(2-) in Aqueous-Solution
Remita S, Archirel P, Mostafavi M
Journal of Physical Chemistry, 99(35), 13198, 1995 |
