User contributions for Ng611

18 May 2020

• 20:3820:38, 18 May 2020 diff hist +237 MRD:01340400 →Transition State Theory
• 20:3620:36, 18 May 2020 diff hist +351 MRD:01340400 →Reactive and Unreactive Trajectories
• 20:3320:33, 18 May 2020 diff hist −126 MRD:01340400 →Reactive and Unreactive Trajectories
• 20:3220:32, 18 May 2020 diff hist +127 MRD:01340400 →Reactive and Unreactive Trajectories
• 20:3120:31, 18 May 2020 diff hist +80 MRD:01340400 →Minimum Energy Path (MEP)
• 20:2920:29, 18 May 2020 diff hist +225 MRD:01340400 →Transition States on Potential Energy Surface Diagrams
• 20:2720:27, 18 May 2020 diff hist +346 MRD:01340400 →Potential Energy Surfaces
• 20:2120:21, 18 May 2020 diff hist +272 MRD:aj3318 →Introduction current
• 20:2020:20, 18 May 2020 diff hist +141 MRD:aj3318 →Polanyi's empirical rules
• 20:1820:18, 18 May 2020 diff hist +134 MRD:aj3318 →Reaction Dynamics
• 20:1620:16, 18 May 2020 diff hist +110 MRD:aj3318 →Potential Energy Surface
• 20:1520:15, 18 May 2020 diff hist +141 MRD:aj3318 →Potential Energy Surface
• 20:1420:14, 18 May 2020 diff hist +98 MRD:aj3318 →Transition State Theory
• 20:1120:11, 18 May 2020 diff hist +431 MRD:aj3318 →Calculating Reaction Path
• 20:0820:08, 18 May 2020 diff hist +376 MRD:aj3318 →Locating Transition State
• 20:0520:05, 18 May 2020 diff hist +247 MRD:aj3318 →Potential Energy Surfaces

7 June 2019

• 15:5515:55, 7 June 2019 diff hist +214 MRD:3008 →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. current
• 15:5315:53, 7 June 2019 diff hist +334 MRD:3008 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 15:5115:51, 7 June 2019 diff hist +80 MRD:3008 →Report the activation energy for both reactions.
• 15:5115:51, 7 June 2019 diff hist +204 MRD:3008 →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?
• 15:4915:49, 7 June 2019 diff hist +141 MRD:3008 →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?
• 15:4815:48, 7 June 2019 diff hist +80 MRD:3008 →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.
• 15:4815:48, 7 June 2019 diff hist +80 MRD:3008 →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?
• 15:4615:46, 7 June 2019 diff hist +52 MRD:PhyPro →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. current
• 15:4515:45, 7 June 2019 diff hist +74 MRD:PhyPro →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.
• 15:4315:43, 7 June 2019 diff hist +34 MRD:PhyPro →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 15:4315:43, 7 June 2019 diff hist +146 MRD:PhyPro →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 15:4215:42, 7 June 2019 diff hist +268 MRD:PhyPro →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 valuesʔ
• 15:3915:39, 7 June 2019 diff hist +80 MRD:PhyPro →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.
• 15:3915:39, 7 June 2019 diff hist +80 MRD:PhyPro →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 surfaceʔ
• 15:3715:37, 7 June 2019 diff hist +93 MRD:01357674 reaction dynamics →EXERCISE 2: F - H - H system current
• 15:3615:36, 7 June 2019 diff hist +84 MRD:01357674 reaction dynamics →EXERCISE 2: F - H - H system
• 15:3515:35, 7 June 2019 diff hist +80 MRD:01357674 reaction dynamics →EXERCISE 2: F - H - H system
• 15:3315:33, 7 June 2019 diff hist +168 MRD:01357674 reaction dynamics →EXERCISE 1: H + H2 system
• 15:3115:31, 7 June 2019 diff hist +160 MRD:01357674 reaction dynamics →EXERCISE 1: H + H2 system
• 15:2915:29, 7 June 2019 diff hist +80 MRD:jr817 →Further calculations of the H + HF reaction current
• 15:2815:28, 7 June 2019 diff hist +175 MRD:jr817 →Reaction Dynamics
• 15:2815:28, 7 June 2019 diff hist +80 MRD:jr817 →Activation Energy for both reaction
• 15:2715:27, 7 June 2019 diff hist +80 MRD:jr817 →Reactive and unreactive trajectories
• 15:2615:26, 7 June 2019 diff hist +129 MRD:jr817 →Reactive and unreactive trajectories
• 15:2515:25, 7 June 2019 diff hist +83 MRD:jr817 →Trajectories from r1 = r2: locating the transition state
• 15:2415:24, 7 June 2019 diff hist +168 MRD:jr817 →Dynamics from the transition state region
• 15:2215:22, 7 June 2019 diff hist +403 MRD:01056483 →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. current
• 15:1615:16, 7 June 2019 diff hist +247 MRD:01056483 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 15:1415:14, 7 June 2019 diff hist +79 MRD:01056483 →Report the activation energy for both reactions.
• 15:1315:13, 7 June 2019 diff hist +211 MRD:01056483 →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?
• 15:1215:12, 7 June 2019 diff hist +130 MRD:01056483 →Comment on how the mep and the trajectory you just calculated differ.
• 15:0915:09, 7 June 2019 diff hist +222 MRD:01056483 →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?
• 15:0715:07, 7 June 2019 diff hist +119 01354530estela →Reaction dynamics current
• 15:0315:03, 7 June 2019 diff hist +180 01354530estela →Reaction dynamics