User contributions for Amv3018
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8 May 2020
- 08:4608:46, 8 May 2020 diff hist +13 MDR:AGATHE'S REPORT →QUESTION 4: 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?
- 08:4408:44, 8 May 2020 diff hist +11 MDR:AGATHE'S REPORT →QUESTION 4: 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?
- 08:2608:26, 8 May 2020 diff hist +8 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:2408:24, 8 May 2020 diff hist +13 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:2308:23, 8 May 2020 diff hist +25 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:2208:22, 8 May 2020 diff hist −8 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:2208:22, 8 May 2020 diff hist +36 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:2008:20, 8 May 2020 diff hist +45 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:1708:17, 8 May 2020 diff hist +9 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:1608:16, 8 May 2020 diff hist 0 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:1608:16, 8 May 2020 diff hist +4 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:1508:15, 8 May 2020 diff hist +20 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:1408:14, 8 May 2020 diff hist +3 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:1408:14, 8 May 2020 diff hist +11 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 08:1308:13, 8 May 2020 diff hist +10 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
- 08:1208:12, 8 May 2020 diff hist +1 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
- 08:1108:11, 8 May 2020 diff hist +11 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
- 08:0908:09, 8 May 2020 diff hist +3 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
- 08:0908:09, 8 May 2020 diff hist −1 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
- 08:0808:08, 8 May 2020 diff hist +103 MDR:AGATHE'S REPORT No edit summary
- 08:0308:03, 8 May 2020 diff hist +94 MDR:AGATHE'S REPORT No edit summary
- 08:0208:02, 8 May 2020 diff hist +6 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 07:5907:59, 8 May 2020 diff hist +406 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 07:5307:53, 8 May 2020 diff hist +92 MDR:AGATHE'S REPORT →QUESTION 2: 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.
- 07:5107:51, 8 May 2020 diff hist +15 MDR:AGATHE'S REPORT →QUESTION 2: 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.
- 07:5007:50, 8 May 2020 diff hist +172 MDR:AGATHE'S REPORT →QUESTION 1: On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
- 07:4607:46, 8 May 2020 diff hist +224 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
7 May 2020
- 13:4513:45, 7 May 2020 diff hist +209 MDR:AGATHE'S REPORT →EXERCICE 2: F - H - H system
- 13:2413:24, 7 May 2020 diff hist +73 MDR:AGATHE'S REPORT /* QUESTION 5: 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 tab...
- 13:2213:22, 7 May 2020 diff hist −1 MDR:AGATHE'S REPORT /* QUESTION 5: 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 tab...
- 13:1913:19, 7 May 2020 diff hist −6 MDR:AGATHE'S REPORT /* QUESTION 5: 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 tab...
- 13:1713:17, 7 May 2020 diff hist −1 MDR:AGATHE'S REPORT →QUESTION 4: 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?
- 13:1413:14, 7 May 2020 diff hist 0 MDR:AGATHE'S REPORT →QUESTION 2: 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.
- 13:1413:14, 7 May 2020 diff hist +169 MDR:AGATHE'S REPORT →QUESTION 2: 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.
- 13:1013:10, 7 May 2020 diff hist +1 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
- 13:0813:08, 7 May 2020 diff hist −249 MDR:AGATHE'S REPORT No edit summary
- 09:4309:43, 7 May 2020 diff hist +463 MDR:AGATHE'S REPORT No edit summary
- 09:3309:33, 7 May 2020 diff hist +301 MDR:AGATHE'S REPORT No edit summary
- 09:1409:14, 7 May 2020 diff hist 0 File:Momentamanquant 01543506.png Amv3018 uploaded a new version of File:Momentamanquant 01543506.png current
- 09:1309:13, 7 May 2020 diff hist 0 N File:Momentamanquant 01543506.png No edit summary
- 09:1309:13, 7 May 2020 diff hist +42 MDR:AGATHE'S REPORT No edit summary
- 09:0909:09, 7 May 2020 diff hist −2 MDR:AGATHE'S REPORT No edit summary
- 09:0809:08, 7 May 2020 diff hist +1 MDR:AGATHE'S REPORT No edit summary
- 09:0709:07, 7 May 2020 diff hist +1 MDR:AGATHE'S REPORT No edit summary
- 09:0609:06, 7 May 2020 diff hist +99 MDR:AGATHE'S REPORT →QUESTION 5: For the same initial position, increase slightly the momentum pFH = -1.6 g.mol-1.pm.fs-1, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.2 g.mol-1.pm.fs-1. What do you observe now?
- 09:0409:04, 7 May 2020 diff hist +22 MDR:AGATHE'S REPORT No edit summary
- 09:0109:01, 7 May 2020 diff hist +26 MDR:AGATHE'S REPORT No edit summary
- 08:5808:58, 7 May 2020 diff hist +17 MDR:AGATHE'S REPORT No edit summary
- 08:5008:50, 7 May 2020 diff hist +191 MDR:AGATHE'S REPORT No edit summary
- 08:4408:44, 7 May 2020 diff hist −7 MDR:AGATHE'S REPORT No edit summary