User contributions for Je714

10:3610:36, 15 May 2017 diff hist +227 MRD:sjh115 →Locate the approximate position of the transition state.
10:3410:34, 15 May 2017 diff hist +450 MRD:sjh115 →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?
10:3210:32, 15 May 2017 diff hist +357 MRD:sjh115 →Comment on how the mep and the trajectory you just calculated differ.
10:2910:29, 15 May 2017 diff hist +312 MRD:sjh115 →EXERCISE 1: H + H2 system
10:2810:28, 15 May 2017 diff hist +184 N Talk:MRD:FHT14INMD Created page with "Good report. See inline comments for corrections. Especially make sure that you're comfortable with the TS mathematical definition. Excellent discussions on the last bit of th..." current
10:2610:26, 15 May 2017 diff hist +130 MRD:FHT14INMD →Vibrational v Translational Energy current
10:2510:25, 15 May 2017 diff hist +170 MRD:FHT14INMD →Activation Energies
10:2310:23, 15 May 2017 diff hist +211 MRD:FHT14INMD →The Transition State Theory
10:2210:22, 15 May 2017 diff hist +114 MRD:FHT14INMD →Trajectories from near the Transition State
10:2010:20, 15 May 2017 diff hist +388 MRD:FHT14INMD →Locating the Transition State
10:1710:17, 15 May 2017 diff hist +730 MRD:FHT14INMD →Assessing Transition States & Minima by Potential Energy Surface Curvature
10:1310:13, 15 May 2017 diff hist +74 Talk:MRD:RS7913 No edit summary current
10:1310:13, 15 May 2017 diff hist +58 N Talk:MRD:RS7913 Created page with "Good report. See my inline comments for minor corrections."
10:1210:12, 15 May 2017 diff hist +213 MRD:RS7913 →F-H-H System current
10:1010:10, 15 May 2017 diff hist +581 MRD:RS7913 →Transition State Theory
10:0610:06, 15 May 2017 diff hist +114 MRD:RS7913 →Reactive and unreactive trajectories from initial positions r1 = 0.74 and r2 = 2.0
10:0510:05, 15 May 2017 diff hist +122 MRD:RS7913 →Trajectories from r1 = rts+0.01, r2 = rts
10:0410:04, 15 May 2017 diff hist +710 MRD:RS7913 →The Transition State
09:5909:59, 15 May 2017 diff hist +1,430 Talk:MRD:AS01081008 No edit summary current
09:4909:49, 15 May 2017 diff hist +162 Talk:MRD:AS01081008 No edit summary
09:4509:45, 15 May 2017 diff hist +268 Talk:Jp3915Y2 →Exercise 1 current
09:4109:41, 15 May 2017 diff hist +667 N Talk:Jp3915Y2 Created page with "== Exercise 1 == Q1: You're right about the gradient = 0 at the minima and the TS. But you're mistaken about the curvature discussion. The Potential Energy Surface (PES) is..."
09:3309:33, 15 May 2017 diff hist +248 MRD:XP1117 →Reaction 2: F-H-H system current
09:3209:32, 15 May 2017 diff hist +249 N Talk:MRD:XP1117 Created page with "Good report. See my inline comments for some minor issues. Good job on documenting and giving examples for each of your answers, as well as outlining your line of reasoning...." current
09:2809:28, 15 May 2017 diff hist +261 MRD:XP1117 →Transition State Theory
09:2609:26, 15 May 2017 diff hist +211 MRD:XP1117 →Reactive and unreactive trajectories
09:2309:23, 15 May 2017 diff hist +2 MRD:XP1117 →Analysis of the transition state
09:2309:23, 15 May 2017 diff hist +203 MRD:XP1117 →Analysis of the transition state
09:1909:19, 15 May 2017 diff hist +1,325 N Talk:MRD:jag115 Created page with " == Exercise 1 == Question A: Almost correct. Your explanation in English is fine, but there is a bit of confusion (or typos ?) in your mathematical definition of the TS. Ju..." current

11:4011:40, 11 May 2017 diff hist −286 MRD:bibabu →Reactive and unreactive trajectories current

10:5510:55, 9 May 2017 diff hist +31 MRD:lemon No edit summary current
10:5510:55, 9 May 2017 diff hist +512 Talk:MRD:lemon No edit summary current
10:5010:50, 9 May 2017 diff hist −111 MRD:lemon No edit summary
10:4510:45, 9 May 2017 diff hist +147 Mrd:dp2615 →Reaction dynamics current

17:2017:20, 8 May 2017 diff hist +441 MRD:lemon No edit summary
17:0317:03, 8 May 2017 diff hist +193 N Talk:MRD:juliettejjr115 Created page with "Exemplary report. Congratulations on doing the extra research that was needed to answer the questions in full detail, explaining the reason behind your observations and not me..." current
16:5616:56, 8 May 2017 diff hist +1,002 N Talk:MRD:bibabu Created page with "Good report, it's complete. I am missing some plots to prove some of your results, however. For your last answer, you could have referenced Polanyi's empirical rules. I'm ad..." current
16:5116:51, 8 May 2017 diff hist +242 MRD:bibabu →PES inspection
16:4916:49, 8 May 2017 diff hist −1 MRD:bibabu →Reactive and unreactive trajectories
16:4916:49, 8 May 2017 diff hist +282 MRD:bibabu →Reactive and unreactive trajectories
16:4416:44, 8 May 2017 diff hist +284 MRD:bibabu No edit summary
16:3116:31, 8 May 2017 diff hist +148 N Talk:MRD:lemon Created page with "This is fairly incomplete. You need to have more discussion in your answer, showing that you understand your observations and not just stating them."
16:2916:29, 8 May 2017 diff hist +3 MRD:lemon No edit summary
16:2516:25, 8 May 2017 diff hist +226 N Talk:CP2215MolecularReactionsDynamics Created page with "Good job. Concise explanations and the annotated graphs are welcome as they are easier to interpret. You demonstrate a good understanding of the PES and TST. Please see my co..." current
16:2216:22, 8 May 2017 diff hist +892 m CP2215MolecularReactionsDynamics No edit summary current
15:3215:32, 8 May 2017 diff hist −1 Talk:Mrd:dp2615 No edit summary current
15:3015:30, 8 May 2017 diff hist +326 m Mrd:dp2615 No edit summary
15:2715:27, 8 May 2017 diff hist +274 N Talk:Mrd:dp2615 Created page with "Very thorough understanding. Some of the explanations were a bit wordy -- so you could let the math do the talking. But a very good report, congratulations. I liked your metho..."
15:0415:04, 8 May 2017 diff hist +290 MRD:lemon No edit summary
14:5814:58, 8 May 2017 diff hist +1,058 m MRD:lemon No edit summary

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