User contributions for Rlj15

31 October 2017

• 17:2917:29, 31 October 2017 diff hist 0 N File:RLJ BUTADIENE MINIMUM MOS.LOG No edit summary current
• 15:0715:07, 31 October 2017 diff hist +23 Rep:Mod:RLJ15TS →Introduction Tag: Visual edit: Switched
• 11:4411:44, 31 October 2017 diff hist +160 Rep:Mod:RLJ15TS →Introduction Tag: Visual edit
• 11:2511:25, 31 October 2017 diff hist +1,323 Rep:Mod:RLJ15TS →Introducion Tag: Visual edit
• 11:2211:22, 31 October 2017 diff hist +100 Rep:Mod:RLJ15TS No edit summary
• 11:2111:21, 31 October 2017 diff hist +26 Rep:Mod:RLJ15TS No edit summary
• 11:1911:19, 31 October 2017 diff hist +72 N Rep:Mod:RLJ15TS Created page with "= '''<u>Transition States and Reactivity Computational Lab 2017</u>''' ="

19 May 2017

• 14:0014:00, 19 May 2017 diff hist +27 MRD:RLJ1501083003 →State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values? Tag: Visual edit
• 13:5413:54, 19 May 2017 diff hist −2 MRD:RLJ1501083003 No edit summary
• 13:5313:53, 19 May 2017 diff hist +20 MRD:RLJ1501083003 →References
• 13:5213:52, 19 May 2017 diff hist +8 MRD:RLJ1501083003 →References
• 13:5013:50, 19 May 2017 diff hist +245 MRD:RLJ1501083003 →State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values? Tag: Visual edit
• 13:4413:44, 19 May 2017 diff hist +910 MRD:RLJ1501083003 No edit summary
• 13:1413:14, 19 May 2017 diff hist +383 MRD:RLJ1501083003 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
• 13:0613:06, 19 May 2017 diff hist +889 MRD:RLJ1501083003 No edit summary
• 12:5312:53, 19 May 2017 diff hist +2,423 MRD:RLJ1501083003 No edit summary
• 12:2312:23, 19 May 2017 diff hist +18 MRD:RLJ1501083003 No edit summary Tag: Visual edit

18 May 2017

• 22:3022:30, 18 May 2017 diff hist +1 MRD:RLJ1501083003 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory.
• 22:2322:23, 18 May 2017 diff hist +101 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 22:1922:19, 18 May 2017 diff hist +2,023 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 21:4921:49, 18 May 2017 diff hist +28 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 21:4321:43, 18 May 2017 diff hist +139 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 21:4121:41, 18 May 2017 diff hist −160 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 21:3621:36, 18 May 2017 diff hist +21 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 21:3221:32, 18 May 2017 diff hist 0 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 21:3021:30, 18 May 2017 diff hist +163 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 21:2821:28, 18 May 2017 diff hist +7 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 21:2021:20, 18 May 2017 diff hist +15 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 21:1921:19, 18 May 2017 diff hist +4 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 21:1821:18, 18 May 2017 diff hist −183 MRD:RLJ1501083003 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. Tag: Visual edit
• 21:1221:12, 18 May 2017 diff hist +3 MRD:RLJ1501083003 →Locate the approximate position of the transition state.
• 21:1221:12, 18 May 2017 diff hist +2 MRD:RLJ1501083003 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
• 21:1121:11, 18 May 2017 diff hist +6 MRD:RLJ1501083003 No edit summary
• 21:0821:08, 18 May 2017 diff hist −1 MRD:RLJ1501083003 No edit summary
• 21:0821:08, 18 May 2017 diff hist 0 MRD:RLJ1501083003 No edit summary
• 21:0821:08, 18 May 2017 diff hist +9 MRD:RLJ1501083003 No edit summary
• 21:0721:07, 18 May 2017 diff hist +15 MRD:RLJ1501083003 No edit summary
• 21:0621:06, 18 May 2017 diff hist −3 MRD:RLJ1501083003 No edit summary Tag: Visual edit
• 21:0521:05, 18 May 2017 diff hist −3 MRD:RLJ1501083003 No edit summary Tag: Visual edit
• 21:0321:03, 18 May 2017 diff hist −42 MRD:RLJ1501083003 No edit summary Tag: Visual edit
• 20:5720:57, 18 May 2017 diff hist +78 MRD:RLJ1501083003 No edit summary Tag: Visual edit
• 20:4720:47, 18 May 2017 diff hist +4 MRD:RLJ1501083003 →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 20:4420:44, 18 May 2017 diff hist 0 MRD:RLJ1501083003 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” screenshot for a relevant trajectory. Tag: Visual edit
• 20:4420:44, 18 May 2017 diff hist +10 MRD:RLJ1501083003 → Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” screenshot for a relevant trajectory. Tag: Visual edit
• 20:4220:42, 18 May 2017 diff hist +354 MRD:RLJ1501083003 No edit summary
• 19:1219:12, 18 May 2017 diff hist +1,128 MRD:RLJ1501083003 →Molecular Reaction Dynamics Computational Lab 2017
• 19:1019:10, 18 May 2017 diff hist 0 N File:RLJ polpuretrans.png No edit summary current
• 19:1019:10, 18 May 2017 diff hist 0 N File:RLJ polpurevibs.png No edit summary current
• 19:1019:10, 18 May 2017 diff hist 0 N File:RLJ puretrans.png No edit summary current
• 19:0919:09, 18 May 2017 diff hist 0 N File:RLJ trial2.69.png No edit summary current