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User contributions for Op116

Results for Op116 talk block log uploads logs

A user with 374 edits. Account created on 27 February 2017.

15:3515:35, 11 May 2018 diff hist −9 MRD:OliviaPini No edit summary
15:2815:28, 11 May 2018 diff hist +97 MRD:OliviaPini /* Question 4 = 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...
15:2215:22, 11 May 2018 diff hist +23 MRD:OliviaPini →Question 3 = Comment on how the mep and the trajectory you just calculated differ.
15:1915:19, 11 May 2018 diff hist +165 MRD:OliviaPini →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.
15:0815:08, 11 May 2018 diff hist +84 MRD:OliviaPini /* Question 1 = 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...
15:0615:06, 11 May 2018 diff hist +45 MRD:OliviaPini →Question 10 = 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.
14:5514:55, 11 May 2018 diff hist 0 N File:Conoutplot10momentumoliviapini.jpg No edit summary current
14:5514:55, 11 May 2018 diff hist 0 N File:Conoutplot7.7momentumoliviapini.jpg No edit summary current
14:5414:54, 11 May 2018 diff hist +815 MRD:OliviaPini No edit summary
14:2714:27, 11 May 2018 diff hist 0 MRD:OliviaPini →Question 10 = 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.
14:2614:26, 11 May 2018 diff hist 0 N File:Conoutplot2.9momentumoliviapini.jpg No edit summary current
14:2614:26, 11 May 2018 diff hist 0 N File:Conoutplot5.5momentumoliviapini.jpg No edit summary current
14:2514:25, 11 May 2018 diff hist +1,200 MRD:OliviaPini No edit summary
13:5613:56, 11 May 2018 diff hist +9 MRD:OliviaPini →Question 10 = 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.
13:5413:54, 11 May 2018 diff hist −469 MRD:OliviaPini →Question 9 = 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.
13:4513:45, 11 May 2018 diff hist +897 MRD:OliviaPini No edit summary
13:3113:31, 11 May 2018 diff hist +278 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
13:1713:17, 11 May 2018 diff hist −13 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:3311:33, 11 May 2018 diff hist −2 MRD:OliviaPini →Question 6 = 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?.
11:3311:33, 11 May 2018 diff hist 0 N File:Surface PlotH+HF.oliviapini.jpg No edit summary current
11:3211:32, 11 May 2018 diff hist 0 N File:Surface PlotH2+F.oliviapini.jpg No edit summary current
11:3211:32, 11 May 2018 diff hist +22 MRD:OliviaPini →Exercise 2
11:3011:30, 11 May 2018 diff hist 0 N File:Contorplot5reactive.oliviapini.jpg No edit summary current
11:3011:30, 11 May 2018 diff hist 0 N File:Contorplot4reactive.oliviapini.jpg No edit summary current
11:2911:29, 11 May 2018 diff hist 0 N File:Contorplot3reactive.oliviapini.jpg No edit summary current
11:2911:29, 11 May 2018 diff hist 0 N File:Contorplot2reactive.oliviapini.jpg No edit summary current
11:2811:28, 11 May 2018 diff hist 0 N File:Contorplot1reactive.oliviapini.jpg No edit summary current
11:2711:27, 11 May 2018 diff hist +55 MRD:OliviaPini /* Question 4 = 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...
11:2611:26, 11 May 2018 diff hist 0 N File:Contourploth2.oliviapinijpg No edit summary current
11:2411:24, 11 May 2018 diff hist +10 MRD:OliviaPini →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.
11:2311:23, 11 May 2018 diff hist 0 N File:PES.max.min.oliviapinijpg No edit summary current
11:2311:23, 11 May 2018 diff hist +10 MRD:OliviaPini →Exercise 1
11:2211:22, 11 May 2018 diff hist 0 File:PES.max.min.jpg Op116 uploaded a new version of File:PES.max.min.jpg current
11:2111:21, 11 May 2018 diff hist 0 N File:Surface Plotdynamicoliviapini.jpg No edit summary current
11:2011:20, 11 May 2018 diff hist +4 MRD:OliviaPini →Question 3 = Comment on how the mep and the trajectory you just calculated differ.
11:2011:20, 11 May 2018 diff hist 0 N File:Internucdistanceoliviapini.jpg No edit summary current
11:1911:19, 11 May 2018 diff hist +3 MRD:OliviaPini →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.
11:1911:19, 11 May 2018 diff hist +2 MRD:OliviaPini →Question 8 = Report the activation energy for both reactions.
11:1711:17, 11 May 2018 diff hist +47 MRD:OliviaPini →Question 8 = Report the activation energy for both reactions.
11:1311:13, 11 May 2018 diff hist +6 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:1311:13, 11 May 2018 diff hist 0 N File:Question9distanceoliviapini.jpg No edit summary current
11:1311:13, 11 May 2018 diff hist +476 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:0711:07, 11 May 2018 diff hist 0 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:0611:06, 11 May 2018 diff hist 0 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:0611:06, 11 May 2018 diff hist +6 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:0611:06, 11 May 2018 diff hist +6 MRD:OliviaPini No edit summary
11:0511:05, 11 May 2018 diff hist 0 N File:Question9oliviapini.jpg No edit summary current
11:0511:05, 11 May 2018 diff hist +1,197 MRD:OliviaPini No edit summary
10:4010:40, 11 May 2018 diff hist +30 MRD:OliviaPini →Question 9 = In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
10:3510:35, 11 May 2018 diff hist +1 MRD:OliviaPini →Question 5 = 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?

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