| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "Dioxygen Activation in Methane Monooxygenase: A Theoretical Study" Gherman, B. F.; Baik, M.; Lippard, S. J.; Friesner, R. A., J. Am. Chem. Soc., 2004, 126, 2978-2990 | QSite | 2004 | |
| "Cytochrome P450CAM Enzymatic Catalysis Cycle: A Quantum Mechanics/Molecular Mechanics Study" Guallar, V.; Friesner, R. A., J. Am. Chem. Soc. , 2004, 126, 8501-8508 | QSite | 2004 | |
| ö | "Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer and Doping" Zhou, Z.; Friesner, R. A.; Brus, L., J. Am. Chem. Soc., 2003, 125, 15599–15607 | Jaguar | 2003 |
| ö | "cis-{Pt(NH3)2(L)}2+/+ (L = Cl, H2O, NH3) Binding to Purines and CO: Does p-Back-Donation Play a Role?" Baik, M.; Friesner, R. A.; Lippard, S. J., Inorg. Chem., 2003, 42, 8615–8617 | Jaguar | 2003 |
| ö | "Kinetics and Thermodynamics of H* Transfer From (h5-C5R5)Cr(CO)3H to Methyl Methacrylate and Styrene" Tang, L.; Papish, E. T.; Abramo, G. P.; Norton, J. R.; Baik, M.; Friesner, R. A.; Rappé, A., J. Am. Chem. Soc., 2003, 125, 10093–10102 | Jaguar | 2003 |
| ö | "Electronic Structure and Luminescence of 1.1-and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation" Zhou, Z.; Brus, L.; Friesner, R. A., Nano Letters, 2003, 3, 163–167 | Jaguar | 2003 |
| ö | "Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition-elimination mechanism by ab initio calculations in gas phase and water" Greenwood, J. R.; Begtrup, M., Theor. Chem. Acc., 2003, 109, 200–205 | Jaguar | 2003 |
| "DFT study of 1-D Li6Gd(BO3)(3)" Rivas-Silva, J.F.; Flores-Riveros, A.; Berrondo, M., Int. J. Quantum Chem., 2003, 94, 105–112 | Jaguar | 2003 | |
| "Structure and Dynamics of the Lantibiotic Mutacin 1140" Smith, L.; Zachariah, C.; Thirumoorthy, R.; Rocca, J.; Novak, J.; Hillman, J. D.; Edison, A. S., Biochemistry , 2003, 42, 10372-10384 | MacroModel | 2003 | |
| "Three-Dimensional Structure and Dynamics of Wine Tannin-Saliva Protein Complexes. A Multitechnique Approach" Simon, C.; Barathieu, K.; Laguerre, M.; Schmitter, J.-M.; Fouquet, E.; Pianet, I.; Dufourc, E. J., Biochemistry , 2003, 42, 10385-10395 | MacroModel | 2003 |
ö indicates papers (co)authored by Schrödinger scientist(s).