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User contributions for Tr1318

Results for Tr1318 talk block log uploads logs

A user with 192 edits. Account created on 18 February 2019.

22:4222:42, 22 May 2020 diff hist +97 MRD:01535442 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values? Tag: Visual edit
22:3922:39, 22 May 2020 diff hist +1,582 MRD:01535442 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy and explain how this could be confirmed experimentally Tag: Visual edit
21:5021:50, 22 May 2020 diff hist +38 MRD:01535442 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy and explain how this could be confirmed experimentally Tag: Visual edit
21:4821:48, 22 May 2020 diff hist 0 N File:Momenta vs time 01535442.png No edit summary current
21:4421:44, 22 May 2020 diff hist +992 MRD:01535442 →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
19:4119:41, 22 May 2020 diff hist +160 MRD:01535442 →By inspecting the potential energy surfaces, 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? Tag: Visual edit
19:3319:33, 22 May 2020 diff hist +554 MRD:01535442 →Report the activation energy for both reactions Tag: Visual edit
19:3219:32, 22 May 2020 diff hist 0 N File:Surface Plot 01535442.png No edit summary current
18:5618:56, 22 May 2020 diff hist +170 MRD:01535442 →Report the activation energy for both reactions Tag: Visual edit
17:4017:40, 22 May 2020 diff hist +140 MRD:01535442 →Locate the approximate position of the transition state Tag: Visual edit
17:2317:23, 22 May 2020 diff hist +157 MRD:01535442 →Locate the approximate position of the transition state Tag: Visual edit
17:2117:21, 22 May 2020 diff hist 0 N File:Contour plot with Transtion State of F-H-H 0153442.png No edit summary current
17:1917:19, 22 May 2020 diff hist +205 MRD:01535442 →F + H2 Tag: Visual edit
17:1817:18, 22 May 2020 diff hist 0 N File:Contour Plot of H-HF 01535442.png No edit summary current
17:1617:16, 22 May 2020 diff hist 0 File:Contour Plot of F-H2 01535442.png Tr1318 uploaded a new version of File:Contour Plot of F-H2 01535442.png current
17:1617:16, 22 May 2020 diff hist 0 N File:Contour Plot of F-H2 01535442.png No edit summary
17:1417:14, 22 May 2020 diff hist +56 MRD:01535442 →Locate the approximate position of the transition state Tag: Visual edit
12:3912:39, 22 May 2020 diff hist +1,073 MRD:01535442 →What can you conclude from the table? Tag: Visual edit
10:2410:24, 22 May 2020 diff hist +10 MRD:01535442 →On a potential energy surface diagram, how is the transition state mathematically defined? Tag: Visual edit
10:2310:23, 22 May 2020 diff hist −20 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
10:2110:21, 22 May 2020 diff hist +2,527 MRD:01535442 →What can you conclude from the table? Tag: Visual edit
09:4709:47, 22 May 2020 diff hist +5 MRD:01535442 →Complete the table below 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. Tag: Visual edit
09:3709:37, 22 May 2020 diff hist +156 MRD:01535442 →Complete the table below 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. Tag: Visual edit
09:3709:37, 22 May 2020 diff hist 0 N File:Contour Plot of Row 5 01535442.png No edit summary current
09:3209:32, 22 May 2020 diff hist 0 N File:Contour Plot of Row 4 01535442.png No edit summary current
09:2909:29, 22 May 2020 diff hist +81 MRD:01535442 →Complete the table below 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. Tag: Visual edit
01:0301:03, 22 May 2020 diff hist 0 N File:Contour Plot of Row 3 01535442.png No edit summary current
01:0201:02, 22 May 2020 diff hist +81 MRD:01535442 →Complete the table below 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. Tag: Visual edit
01:0101:01, 22 May 2020 diff hist 0 N File:Contour Plot of Row 2 01535442.png No edit summary current
00:5800:58, 22 May 2020 diff hist −1 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
00:5700:57, 22 May 2020 diff hist 0 MRD:01535442 →Exercise 1: H + H2 System Tag: Visual edit
00:5600:56, 22 May 2020 diff hist +8 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
00:5200:52, 22 May 2020 diff hist +27 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
00:5000:50, 22 May 2020 diff hist +6 MRD:01535442 →Complete the table below 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. Tag: Visual edit
00:4900:49, 22 May 2020 diff hist 0 MRD:01535442 →Complete the table below 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. Tag: Visual edit
00:4600:46, 22 May 2020 diff hist +2 MRD:01535442 →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 Tag: Visual edit
00:4400:44, 22 May 2020 diff hist −3 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
00:4300:43, 22 May 2020 diff hist +91 MRD:01535442 →Complete the table below 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. Tag: Visual edit
00:3900:39, 22 May 2020 diff hist 0 N File:Contour Plot of P1=-2.56 P2=-5.1 01535442.png No edit summary current
00:1600:16, 22 May 2020 diff hist +354 MRD:01535442 →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. Tag: Visual edit
00:1200:12, 22 May 2020 diff hist +46 MRD:01535442 →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.
00:1200:12, 22 May 2020 diff hist +370 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
00:0900:09, 22 May 2020 diff hist +398 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit

23:2723:27, 21 May 2020 diff hist +165 MRD:01535442 →How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface? Tag: Visual edit
21:1121:11, 21 May 2020 diff hist +234 MRD:01535442 →How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface? Tag: Visual edit
19:4319:43, 21 May 2020 diff hist +27 MRD:01535442 →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 Tag: Visual edit
19:4219:42, 21 May 2020 diff hist +3 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
19:4219:42, 21 May 2020 diff hist −27 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
19:3919:39, 21 May 2020 diff hist +171 MRD:01535442 →Comment on how the mep and the trajectory you just calculated differ Tag: Visual edit
19:3719:37, 21 May 2020 diff hist +120 N File:Contour Plot of Rts +1, Rts MEP 01535442.png Contour plot of a system with slighlty displaced transtition state position, calculated using MEP (minimum energy path). current

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