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User contributions for Mak214

Results for Mak214 talk block log uploads logs

A user with 185 edits. Account created on 16 February 2017.

17:0717:07, 13 May 2020 diff hist +757 MRD:yc16318 →Exercise I: H + H2 system
16:5816:58, 13 May 2020 diff hist +8 MRD:jw13918 →Reaction dynamics current
16:5716:57, 13 May 2020 diff hist +1,048 MRD:jw13918 →EXERCISE 2: F - H - H system
16:4616:46, 13 May 2020 diff hist +246 MRD:jw13918 →EXERCISE 2: F - H - H system
16:3316:33, 13 May 2020 diff hist +715 MRD:jw13918 →EXERCISE 2: F - H - H system
16:2516:25, 13 May 2020 diff hist +214 MRD:jw13918 →Reactive and unreactive trajectories
16:2116:21, 13 May 2020 diff hist +138 MRD:jw13918 →Reactive and unreactive trajectories
16:1916:19, 13 May 2020 diff hist 0 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1816:18, 13 May 2020 diff hist +15 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1716:17, 13 May 2020 diff hist +76 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1616:16, 13 May 2020 diff hist −2 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1516:15, 13 May 2020 diff hist +19 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1516:15, 13 May 2020 diff hist −94 MRD:jw13918 →EXERCISE 1: H+H2 system Tag: Visual edit
16:1416:14, 13 May 2020 diff hist 0 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1316:13, 13 May 2020 diff hist +1 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1216:12, 13 May 2020 diff hist −2 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1216:12, 13 May 2020 diff hist −1 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1116:11, 13 May 2020 diff hist 0 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1116:11, 13 May 2020 diff hist 0 MRD:jw13918 →Dynamics from the transition state region
16:1016:10, 13 May 2020 diff hist +2 MRD:jw13918 →EXERCISE 1: H+H2 system
16:1016:10, 13 May 2020 diff hist +438 MRD:jw13918 →Dynamics from the transition state region
16:0516:05, 13 May 2020 diff hist +271 MRD:jw13918 →Dynamics from the transition state region
16:0016:00, 13 May 2020 diff hist +285 MRD:jw13918 →Dynamics from the transition state region

15:3915:39, 23 May 2019 diff hist +654 MRD:XYK17 →F - H - H system current
15:3215:32, 23 May 2019 diff hist +205 MRD:XYK17 →Transition State Theory
15:3115:31, 23 May 2019 diff hist +104 MRD:XYK17 →Reactive and unreactive trajectories
15:2915:29, 23 May 2019 diff hist −4 MRD:XYK17 →Reaction pathway
15:2915:29, 23 May 2019 diff hist +317 MRD:XYK17 →Transition state
15:2415:24, 23 May 2019 diff hist +246 MRD:syk2017 →Reaction dynamics current
15:2115:21, 23 May 2019 diff hist +309 MRD:syk2017 →PES inspection
15:2015:20, 23 May 2019 diff hist +11 MRD:syk2017 →H+H2 system
15:1915:19, 23 May 2019 diff hist +1,041 MRD:syk2017 →H+H2 system
15:0315:03, 23 May 2019 diff hist +2 MRD:dk2016 →Exercise 2: H-F-H current
15:0315:03, 23 May 2019 diff hist +707 MRD:dk2016 →Exercise 2: H-F-H
10:1010:10, 23 May 2019 diff hist −187 MRD:qx5117 →Q9: 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
10:0410:04, 23 May 2019 diff hist +359 MRD:dk2016 →Exercise 1: H-H-H
10:0210:02, 23 May 2019 diff hist +102 MRD:dk2016 →Exercise 1: H-H-H
10:0010:00, 23 May 2019 diff hist +103 MRD:dk2016 →Exercise 1: H-H-H
10:0010:00, 23 May 2019 diff hist −1 MRD:dk2016 →Exercise 1: H-H-H
09:5809:58, 23 May 2019 diff hist +12 MRD:dk2016 →Exercise 1: H-H-H
09:5809:58, 23 May 2019 diff hist +2 MRD:dk2016 →Exercise 1: H-H-H
09:5609:56, 23 May 2019 diff hist +678 MRD:dk2016 →Exercise 1: H-H-H
09:4909:49, 23 May 2019 diff hist +188 MRD:qx5117 →Q9: 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.
09:4609:46, 23 May 2019 diff hist +532 MRD:qx5117 →EXERCISE 2: F - H - H system
09:3709:37, 23 May 2019 diff hist +355 MRD:qx5117 →Q5: 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?
09:3309:33, 23 May 2019 diff hist +132 MRD:qx5117 →Q4: Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?
09:3109:31, 23 May 2019 diff hist +203 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
09:3009:30, 23 May 2019 diff hist +103 MRD:qx5117 →Q2:Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
09:2909:29, 23 May 2019 diff hist +102 MRD:qx5117 →EXERCISE 1: H + H2 system

16:2416:24, 13 May 2019 diff hist +509 MRD:ABR01190874 →Exercise 2 current

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