검색결과 : 104건
| No. | Article |
|---|---|
| 1 |
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene plus Ozone Reaction Kumar M, Shee J, Rudshteyn B, Reichman DR, Friesner RA, Miller CE, Francisco JS Journal of the American Chemical Society, 142(24), 10806, 2020 |
| 2 |
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field Wang L, Wu YJ, Deng YQ, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R Journal of the American Chemical Society, 137(7), 2695, 2015 |
| 3 |
Accurate pK(a) Prediction in First-Row Hexaaqua Transition Metal Complexes Using the B3LYP-DBLOC Method Jerome SV, Hughes TF, Friesner RA Journal of Physical Chemistry B, 118(28), 8008, 2014 |
| 4 |
Multicolor Live-Cell Chemical Imaging by Isotopically Edited Alkyne Vibrational Palette Chen ZX, Paley DW, Wei L, Weisman AL, Friesner RA, Nuckolls C, Min W Journal of the American Chemical Society, 136(22), 8027, 2014 |
| 5 |
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles Zhang J, Hughes TF, Steigerwald M, Brus L, Friesner RA Journal of the American Chemical Society, 134(29), 12028, 2012 |
| 6 |
Systematic Investigation of the Catalytic Cycle of a Single Site Ruthenium Oxygen Evolving Complex Using Density Functional Theory Hughes TF, Friesner RA Journal of Physical Chemistry B, 115(29), 9280, 2011 |
| 7 |
Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2) Wang LL, Friesner RA, Berne BJ Journal of Physical Chemistry B, 115(30), 9431, 2011 |
| 8 |
Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2) (vol 115, pg 9431, 2011) Wang L, Friesner RA, Berne BJ Journal of Physical Chemistry B, 115(38), 11305, 2011 |
| 9 |
Single-Molecule Conductance through Multiple pi-pi-Stacked Benzene Rings Determined with Direct Electrode-to-Benzene Ring Connections Schneebeli ST, Kamenetska M, Cheng ZL, Skouta R, Friesner RA, Venkataraman L, Breslow R Journal of the American Chemical Society, 133(7), 2136, 2011 |
| 10 |
Insights into the Different Dioxygen Activation Pathways of Methane and Toluene Monooxygenase Hydroxylases Bochevarov AD, Li JN, Song WJ, Friesner RA, Lippard SJ Journal of the American Chemical Society, 133(19), 7384, 2011 |