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User contributions for Am8616

Results for Am8616 talk block log uploads logs

A user with 414 edits. Account created on 6 March 2017.

15:1315:13, 15 May 2018 diff hist +434 Am8616-inorganic →BH3 molecule optimisation and analysis
15:0915:09, 15 May 2018 diff hist +4 Am8616-inorganic →BH3 molecule optimisation and analysis
15:0915:09, 15 May 2018 diff hist +52 Am8616-inorganic No edit summary Tag: Visual edit
15:0815:08, 15 May 2018 diff hist 0 N File:Bh3-summary table.PNG No edit summary current
14:5914:59, 15 May 2018 diff hist +38 N Am8616-inorganic Created page with "BH3 molecule optimisation and analysis"

16:5816:58, 11 May 2018 diff hist +38 MRD:am8616 →Q1: What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the Tag: Visual edit
16:5116:51, 11 May 2018 diff hist +437 MRD:am8616 →Q4: Complete the table by adding a column with the total energy, and another column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a plot of the trajectory and a small description for what Tag: Visual edit
16:4416:44, 11 May 2018 diff hist +7 MRD:am8616 →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? Tag: Visual edit
16:4316:43, 11 May 2018 diff hist +180 MRD:am8616 →EXERCISE 2: F - H - H system Tag: Visual edit
16:4016:40, 11 May 2018 diff hist −53 MRD:am8616 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
16:3916:39, 11 May 2018 diff hist +4 MRD:am8616 →Report the activation energy for both reactions.
16:3816:38, 11 May 2018 diff hist −36 MRD:am8616 →Report the activation energy for both reactions.
16:3816:38, 11 May 2018 diff hist −212 MRD:am8616 →Report the activation energy for both reactions.
16:3716:37, 11 May 2018 diff hist +165 MRD:am8616 →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
16:3016:30, 11 May 2018 diff hist +331 MRD:am8616 →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.
16:3016:30, 11 May 2018 diff hist 0 N File:Large translational late ts.PNG No edit summary current
16:2816:28, 11 May 2018 diff hist 0 N File:Small both late TS.PNG No edit summary current
16:2616:26, 11 May 2018 diff hist 0 N File:Large vibrational late TS.PNG No edit summary current
16:2516:25, 11 May 2018 diff hist +473 MRD:am8616 →EXERCISE 2: F - H - H system Tag: Visual edit
16:2016:20, 11 May 2018 diff hist +374 MRD:am8616 →EXERCISE 2: F - H - H system
16:1916:19, 11 May 2018 diff hist 0 N File:Small translational early ts new.PNG No edit summary current
16:1816:18, 11 May 2018 diff hist 0 N File:Small translational large vibrational early ts.PNG No edit summary current
16:1716:17, 11 May 2018 diff hist 0 N File:Large translational early ts new.PNG No edit summary current
16:1416:14, 11 May 2018 diff hist +38 MRD:am8616 →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
16:1316:13, 11 May 2018 diff hist +1,234 MRD:am8616 →EXERCISE 2: F - H - H system Tag: Visual edit
15:1915:19, 11 May 2018 diff hist +147 MRD:am8616 →EXERCISE 2: F - H - H system
15:1015:10, 11 May 2018 diff hist −7 MRD:am8616 →Q1: What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the Tag: Visual edit
15:0915:09, 11 May 2018 diff hist +6 MRD:am8616 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
15:0915:09, 11 May 2018 diff hist +12 MRD:am8616 →EXERCISE 2: F - H - H system
15:0815:08, 11 May 2018 diff hist +112 MRD:am8616 →EXERCISE 2: F - H - H system
14:4414:44, 11 May 2018 diff hist +102 MRD:am8616 →EXERCISE 2: F - H - H system
14:4314:43, 11 May 2018 diff hist +903 MRD:am8616 →Q3: Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
14:3114:31, 11 May 2018 diff hist 0 N File:Energy mechanism.PNG No edit summary current
13:5113:51, 11 May 2018 diff hist +313 MRD:am8616 →Report the activation energy for both reactions. Tag: Visual edit
13:4713:47, 11 May 2018 diff hist +11 MRD:am8616 →Report the activation energy for both reactions.
13:4313:43, 11 May 2018 diff hist +37 MRD:am8616 →Report the activation energy for both reactions. Tag: Visual edit
13:4113:41, 11 May 2018 diff hist +224 MRD:am8616 →Report the activation energy for both reactions.
13:4113:41, 11 May 2018 diff hist 0 N File:HF + H activation energy.PNG No edit summary current
13:4013:40, 11 May 2018 diff hist 0 N File:HF + H contour plot.PNG No edit summary current
13:3813:38, 11 May 2018 diff hist +99 MRD:am8616 →Report the activation energy for both reactions. Tag: Visual edit
13:2613:26, 11 May 2018 diff hist −244 MRD:am8616 →Report the activation energy for both reactions.
13:2313:23, 11 May 2018 diff hist +338 MRD:am8616 →Report the activation energy for both reactions.
13:2013:20, 11 May 2018 diff hist +7 MRD:am8616 →Report the activation energy for both reactions.
13:1913:19, 11 May 2018 diff hist +3 MRD:am8616 →Report the activation energy for both reactions.
13:1813:18, 11 May 2018 diff hist −1 MRD:am8616 →Report the activation energy for both reactions.
13:1613:16, 11 May 2018 diff hist 0 MRD:am8616 →Report the activation energy for both reactions.
13:1513:15, 11 May 2018 diff hist −2 MRD:am8616 →Report the activation energy for both reactions.
13:1513:15, 11 May 2018 diff hist +1 MRD:am8616 →Report the activation energy for both reactions.
13:1513:15, 11 May 2018 diff hist +5 MRD:am8616 →Report the activation energy for both reactions.
13:1513:15, 11 May 2018 diff hist 0 MRD:am8616 →Report the activation energy for both reactions.

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