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Results for Je714 talk block log uploads logs

A user with 158 edits. Account created on 8 May 2017.

16:4216:42, 31 May 2017 diff hist +126 Talk:MRD:LaraMetcalf No edit summary current
16:4216:42, 31 May 2017 diff hist +52 N Talk:MRD:LaraMetcalf Created page with "Good report. See my inline comments for suggestions."
16:4216:42, 31 May 2017 diff hist +144 MRD:LaraMetcalf →Polanyi's empirical rules current
16:4116:41, 31 May 2017 diff hist +125 MRD:LaraMetcalf →Mechanism of Release of Reactant Energy
16:4116:41, 31 May 2017 diff hist +146 MRD:LaraMetcalf →Location of Transition State and Determination of the Activation Energies
16:4016:40, 31 May 2017 diff hist +526 MRD:LaraMetcalf →Using the Transition State Theory to Determine Reactivity
16:3716:37, 31 May 2017 diff hist +139 MRD:LaraMetcalf →Trajectories from r1 = r2: locating the transition state
16:3616:36, 31 May 2017 diff hist +334 MRD:LaraMetcalf →Dynamics from the transition state region
16:3416:34, 31 May 2017 diff hist +115 N Talk:MRD:kbg1501068978 Created page with "Good effort, some of the answers are a bit scant, though. Check my inline comments for suggestions and corrections." current
16:3316:33, 31 May 2017 diff hist +138 MRD:kbg1501068978 →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. current
16:3216:32, 31 May 2017 diff hist +139 MRD:kbg1501068978 →Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
16:3216:32, 31 May 2017 diff hist +441 MRD:kbg1501068978 →Quasi-equilibrium assumption
16:2916:29, 31 May 2017 diff hist +101 MRD:kbg1501068978 →Comment on how the mep and the trajectory you just calculated differ.
16:2916:29, 31 May 2017 diff hist 0 MRD:kbg1501068978 →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.
16:2916:29, 31 May 2017 diff hist +169 MRD:kbg1501068978 →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.
16:2816:28, 31 May 2017 diff hist +254 MRD:kbg1501068978 →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.
16:2616:26, 31 May 2017 diff hist +154 N Talk:MRD:wjb115 Created page with "Not bad. See my inline comments for improvements. The last answer is incomplete. ~~~~" current
16:2616:26, 31 May 2017 diff hist +586 MRD:wjb115 →Exercise 2: F-H-H system current
16:2416:24, 31 May 2017 diff hist +1,066 MRD:wjb115 →Exercise 1:H + H2 system
16:1916:19, 31 May 2017 diff hist +134 N Talk:MRD:01023138jw7815 Created page with "Good report. Your last sections are very detailed, congrats. ~~~~" current
16:1816:18, 31 May 2017 diff hist +469 MRD:01023138jw7815 →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? current
16:1616:16, 31 May 2017 diff hist +100 MRD:01023138jw7815 →Comment on how the mep and the dynamic trajectory calculated differ.
16:1616:16, 31 May 2017 diff hist +99 MRD:01023138jw7815 →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.
16:1516:15, 31 May 2017 diff hist +210 MRD:01023138jw7815 →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.
16:1316:13, 31 May 2017 diff hist +133 N Talk:MRD:Yiming Xu Created page with "Congratulations, one of the best reports I've seen so far! ~~~~" current
16:1316:13, 31 May 2017 diff hist +366 MRD:Yiming Xu →Exercise 2: F - H - H system current
16:1016:10, 31 May 2017 diff hist +626 MRD:Yiming Xu →Exercise 1: H + H2 system
16:0116:01, 31 May 2017 diff hist +188 N Talk:Yw14115 Created page with "A Decent report, but missing some answers! It's not totally complete. See my inline comments for more information. ~~~~" current
16:0016:00, 31 May 2017 diff hist +1,670 Yw14115 No edit summary current
15:5015:50, 31 May 2017 diff hist +134 N Talk:MRD:aoz15page Created page with "Good job. See my inline comments for some small corrections. ~~~~" current
15:5015:50, 31 May 2017 diff hist +221 MRD:aoz15page →Reaction Dynamics
15:4815:48, 31 May 2017 diff hist +456 MRD:aoz15page →PES Inspection
15:4715:47, 31 May 2017 diff hist +459 MRD:aoz15page →Transition State Theory
15:3815:38, 31 May 2017 diff hist +183 MRD:aoz15page →Calculating Reaction Path
15:3315:33, 31 May 2017 diff hist +131 MRD:aoz15page →Locating the Transition State
15:3315:33, 31 May 2017 diff hist +595 MRD:aoz15page →Dynamics from the Transition State Region
15:2815:28, 31 May 2017 diff hist +114 N Talk:MRD:CPYX Created page with "A very thorough report. Congratulations. ~~~~" current
15:2515:25, 31 May 2017 diff hist +308 MRD:CPYX →Comparison of Transition State Theory predictions with experimental values current
15:1815:18, 31 May 2017 diff hist +121 MRD:CPYX →Comparison between the reaction path/mep and the trajectory using the same initial conditions
15:1715:17, 31 May 2017 diff hist +444 MRD:CPYX →Transition state region and position
15:1515:15, 31 May 2017 diff hist +296 N Talk:MRD:wfbfmicou Created page with "Good job. A Clear report, concise and showing you understand the concepts. Careful with your first answer, you should perhaps elaborate a bit more to show understanding. Pleas..." current
15:1415:14, 31 May 2017 diff hist +120 MRD:wfbfmicou →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. current
15:1315:13, 31 May 2017 diff hist +112 MRD:wfbfmicou →F + H2: In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
15:1215:12, 31 May 2017 diff hist +220 MRD:wfbfmicou /* Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved? Locate the approximate position of the transition state. Report the act...
15:1015:10, 31 May 2017 diff hist +690 MRD:wfbfmicou →State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for rate values compare with experimental values?
15:0715:07, 31 May 2017 diff hist +110 MRD:wfbfmicou →Comment on how the mep and the dynamic trajectories differ.
15:0615:06, 31 May 2017 diff hist +99 MRD:wfbfmicou →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.
15:0515:05, 31 May 2017 diff hist −2 MRD:wfbfmicou →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.
15:0515:05, 31 May 2017 diff hist +294 MRD:wfbfmicou →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.
14:4214:42, 31 May 2017 diff hist −1 MRD:Stella →EXERCISE 1: H + H2 system current

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