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User contributions for Mea15

Results for Mea15 talk block log uploads logs

A user with 411 edits. Account created on 14 March 2016.

14:0114:01, 4 May 2017 diff hist +140 MRD:mea15 →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
13:4913:49, 4 May 2017 diff hist +190 MRD:mea15 →Exercise 1
13:4613:46, 4 May 2017 diff hist 0 N File:MDmea15pic6.png No edit summary current
13:4613:46, 4 May 2017 diff hist 0 N File:MDmea15pic5.png No edit summary current
13:4513:45, 4 May 2017 diff hist 0 N File:MDmea15pic4.png No edit summary current
13:4513:45, 4 May 2017 diff hist 0 N File:MDmea15pic3.png No edit summary current
13:4513:45, 4 May 2017 diff hist 0 N File:MDmea15pic2.png No edit summary current
13:3713:37, 4 May 2017 diff hist +36 MRD:mea15 →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
13:3213:32, 4 May 2017 diff hist 0 MRD:mea15 →Look at the “Internuclear Distances vs Time” and “Internuclear Momenta vs Time”. Take note of the final values of the positions r1(t) r2(t) and the average momenta p1(t) p2(t) at large t. Tag: Visual edit
13:2913:29, 4 May 2017 diff hist +8 MRD:mea15 →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
13:2613:26, 4 May 2017 diff hist +603 MRD:mea15 →Molecular reaction dynamics Tag: Visual edit
13:2313:23, 4 May 2017 diff hist +128 MRD:mea15 →Setup a calculation where the initial positions correspond to the final positions of the trajectory you calculated above, the same final momenta values but with their signs reversed. What do you observe? Tag: Visual edit
13:2013:20, 4 May 2017 diff hist 0 MRD:mea15 →Look at the “Internuclear Distances vs Time” and “Internuclear Momenta vs Time”. Take note of the final values of the positions r1(t) r2(t) and the average momenta p1(t) p2(t) at large t. Tag: Visual edit
13:1713:17, 4 May 2017 diff hist +102 MRD:mea15 →What would change if we used the initial conditions r1 = rts and r2 = rts+0.01 instead? Tag: Visual edit
13:1613:16, 4 May 2017 diff hist +97 MRD:mea15 →Look at the “Internuclear Distances vs Time” and “Internuclear Momenta vs Time”. Take note of the final values of the positions r1(t) r2(t) and the average momenta p1(t) p2(t) at large t. Tag: Visual edit
13:1213:12, 4 May 2017 diff hist +146 MRD:mea15 No edit summary Tag: Visual edit

17:1317:13, 3 May 2017 diff hist +986 MRD:mea15 →Exercise 1 Tag: Visual edit
17:0117:01, 3 May 2017 diff hist −2 MRD:mea15 →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.
17:0017:00, 3 May 2017 diff hist +4 MRD:mea15 →Exercise 1
17:0017:00, 3 May 2017 diff hist +408 MRD:mea15 →Exercise 1 Tag: Visual edit
16:5116:51, 3 May 2017 diff hist +436 MRD:mea15 →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
16:4516:45, 3 May 2017 diff hist +6 MRD:mea15 →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.
16:4416:44, 3 May 2017 diff hist +46 MRD:mea15 No edit summary
16:4316:43, 3 May 2017 diff hist +39 MRD:mea15 No edit summary
16:3916:39, 3 May 2017 diff hist −134 MRD:mea15 →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.
16:3816:38, 3 May 2017 diff hist +134 MRD:mea15 No edit summary Tag: Visual edit: Switched
16:3316:33, 3 May 2017 diff hist 0 N File:MDmea15pic1.png No edit summary current
16:3116:31, 3 May 2017 diff hist +4 MRD:mea15 →Exercise 1 Tag: Visual edit
14:4914:49, 3 May 2017 diff hist +701 MRD:mea15 No edit summary Tag: Visual edit

15:1215:12, 2 May 2017 diff hist +192 MRD:mea15 No edit summary
15:0515:05, 2 May 2017 diff hist +256 MRD:mea15 No edit summary Tag: Visual edit
13:3613:36, 2 May 2017 diff hist +27 N MRD:mea15 Created page with "Molecular reaction dynamics"

15:1315:13, 18 March 2016 diff hist −5 Rep:Mod:ma777 →Vibrational analysis
15:1215:12, 18 March 2016 diff hist +93 Rep:Mod:ma777 →Vibrational analysis
15:1215:12, 18 March 2016 diff hist +93 Rep:Mod:ma777 →Vibrational analysis
15:1115:11, 18 March 2016 diff hist +93 Rep:Mod:ma777 →Vibrational analysis
15:1115:11, 18 March 2016 diff hist +38 Rep:Mod:ma777 →Vibrational analysis
15:1115:11, 18 March 2016 diff hist +93 Rep:Mod:ma777 →Vibrational analysis
15:1015:10, 18 March 2016 diff hist +57 Rep:Mod:ma777 →Vibrational analysis
15:0715:07, 18 March 2016 diff hist +1 Rep:Mod:ma777 →Trans HFC=CHF molecule
15:0715:07, 18 March 2016 diff hist +1 Rep:Mod:ma777 →Cis HFC=CHF molecule
15:0615:06, 18 March 2016 diff hist +1 Rep:Mod:ma777 →Haber-Bosch process
15:0515:05, 18 March 2016 diff hist +1 Rep:Mod:ma777 →H2molecule
15:0515:05, 18 March 2016 diff hist +1 Rep:Mod:ma777 →N2molecule
15:0415:04, 18 March 2016 diff hist +1 Rep:Mod:ma777 →NH3molecule
15:0315:03, 18 March 2016 diff hist +316 Rep:Mod:ma777 →Information about various molecules
14:5714:57, 18 March 2016 diff hist +162 Rep:Mod:ma777 →References
14:5414:54, 18 March 2016 diff hist −266 Rep:Mod:ma777 →Haber-Bosch process
14:5414:54, 18 March 2016 diff hist −1 Rep:Mod:ma777 →=References
14:5414:54, 18 March 2016 diff hist +290 Rep:Mod:ma777 →Information about various molecules

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