User contributions for Rs5215

19 November 2017

• 15:3115:31, 19 November 2017 diff hist +41 Rep:MOD:rs5215TS →Exercise 1ː Diels Alder with Butadiene and Ethylene
• 15:3015:30, 19 November 2017 diff hist 0 N File:Rs5215 butadiene HOMO asymmetric.cdx No edit summary current
• 15:2515:25, 19 November 2017 diff hist +146 Rep:MOD:rs5215TS →Exercise 1ː Diels Alder with Butadiene and Ethylene
• 15:1815:18, 19 November 2017 diff hist −1 Rep:MOD:rs5215TS →Exercise 1ː Diels Alder with Butadiene and Ethylene
• 15:1715:17, 19 November 2017 diff hist 0 Rep:MOD:rs5215TS →Exercise 1ː Diels Alder with Butadiene and Ethylene
• 15:1715:17, 19 November 2017 diff hist +252 Rep:MOD:rs5215TS →Exercise 1ː Diels Alder with Butadiene and Ethylene
• 15:1515:15, 19 November 2017 diff hist 0 N File:Rs5215 MO Diagram butadiene ethene diels alders.jpg No edit summary
• 14:0914:09, 19 November 2017 diff hist −2,015 Rep:TS:rs5215 Blanked the page
• 14:0914:09, 19 November 2017 diff hist +2,015 N Rep:MOD:rs5215TS Created page with "= Transition Structures = == Introduction == == Exercise 1ː Diels Alder with Butadiene and Ethylene == The reactants, butadiene and ethylene, and the transition state wer..."

16 November 2017

• 17:1417:14, 16 November 2017 diff hist +906 Rep:TS:rs5215 No edit summary
• 16:5016:50, 16 November 2017 diff hist +886 Rep:TS:rs5215 No edit summary
• 09:4009:40, 16 November 2017 diff hist 0 Rep:TS:rs5215 →Exercise 3ː Diels Alder vs Cheretopic Tag: Visual edit

14 November 2017

• 17:3317:33, 14 November 2017 diff hist +202 Rep:TS:rs5215 No edit summary
• 14:5714:57, 14 November 2017 diff hist +21 N Rep:TS:rs5215 Created page with "Transition Structures"

19 May 2017

• 12:4312:43, 19 May 2017 diff hist −72 MRD:rs5215 →Question 4) 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.
• 12:4312:43, 19 May 2017 diff hist +58 MRD:rs5215 →Question 4) 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.
• 12:4112:41, 19 May 2017 diff hist +135 MRD:rs5215 →Question 7) Locate the approximate position of the transition state.
• 12:3912:39, 19 May 2017 diff hist +142 MRD:rs5215 → Question 1) What value does the total 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 potential ener Tag: Visual edit
• 12:3012:30, 19 May 2017 diff hist +2 MRD:rs5215 →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.
• 12:2812:28, 19 May 2017 diff hist +5 MRD:rs5215 →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?
• 12:2612:26, 19 May 2017 diff hist 0 MRD:rs5215 →Exercise 2: F-H-H System

18 May 2017

• 20:5720:57, 18 May 2017 diff hist +38 MRD:rs5215 →Question 3) Calculating the reaction path: comment on how the mep and the trajectory you just calculated differ.
• 20:5620:56, 18 May 2017 diff hist +583 MRD:rs5215 No edit summary
• 20:5220:52, 18 May 2017 diff hist +84 MRD:rs5215 →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.
• 20:4320:43, 18 May 2017 diff hist +57 MRD:rs5215 →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.
• 20:4220:42, 18 May 2017 diff hist +542 MRD:rs5215 No edit summary
• 20:4220:42, 18 May 2017 diff hist 0 N File:Lowvibrational reactive endothermic.png No edit summary current
• 20:4120:41, 18 May 2017 diff hist 0 N File:Highvibrational unreactive endothermic.png No edit summary current
• 20:4020:40, 18 May 2017 diff hist 0 N File:Lowtranslational reactive exothermic.png No edit summary current
• 20:3920:39, 18 May 2017 diff hist 0 N File:Hightranslation unreactive exothermic.png No edit summary current
• 11:5311:53, 18 May 2017 diff hist +165 MRD:rs5215 →Question 8) Report the activation energy for both reactions.
• 11:1511:15, 18 May 2017 diff hist −13 MRD:rs5215 /* Question 1) What value does the total 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 potential energy su...
• 11:1411:14, 18 May 2017 diff hist +90 MRD:rs5215 /* Question 1) What value does the total 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 potential energy su...
• 11:0911:09, 18 May 2017 diff hist +235 MRD:rs5215 No edit summary
• 11:0011:00, 18 May 2017 diff hist +219 MRD:rs5215 →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.
• 10:5610:56, 18 May 2017 diff hist +608 MRD:rs5215 →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.
• 10:1610:16, 18 May 2017 diff hist +464 MRD:rs5215 →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.

16 May 2017

• 17:2017:20, 16 May 2017 diff hist +276 MRD:rs5215 →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?
• 15:5215:52, 16 May 2017 diff hist +53 MRD:rs5215 →Molecular Reaction Dynamics
• 15:5215:52, 16 May 2017 diff hist +39 MRD:rs5215 →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?
• 15:5115:51, 16 May 2017 diff hist 0 N File:Question 9 Kinetic Energy.png No edit summary current
• 15:5115:51, 16 May 2017 diff hist +383 MRD:rs5215 No edit summary
• 15:4415:44, 16 May 2017 diff hist +160 MRD:rs5215 →Question 8) Report the activation energy for both reactions.
• 15:2515:25, 16 May 2017 diff hist +487 MRD:rs5215 →Question 7) Locate the approximate position of the transition state.
• 15:1815:18, 16 May 2017 diff hist +115 MRD:rs5215 →Question 7) Locate the approximate position of the transition state.
• 15:1415:14, 16 May 2017 diff hist +91 MRD:rs5215 →Question 7) Locate the approximate position of the transition state.
• 15:1215:12, 16 May 2017 diff hist +81 MRD:rs5215 →Question 7) Locate the approximate position of the transition state.
• 15:1215:12, 16 May 2017 diff hist 0 N File:Question 7 Transition State SP.png No edit summary current
• 14:5714:57, 16 May 2017 diff hist +16 MRD:rs5215 →Question 8) Report the activation energy for both reactions.
• 14:5714:57, 16 May 2017 diff hist +94 MRD:rs5215 No edit summary