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User contributions for Mak214

Results for Mak214 talk block log uploads logs

A user with 185 edits. Account created on 16 February 2017.

09:2109:21, 7 July 2020 diff hist +1,891 MRD:00940575 →Molecular Reaction Dynamics Write-up current
09:0709:07, 7 July 2020 diff hist +178 MRD:yw14815 →The Polanyi Rules current
09:0609:06, 7 July 2020 diff hist +107 MRD:yw14815 →Reaction Dynamics
09:0509:05, 7 July 2020 diff hist +219 MRD:yw14815 →PES Inspection
09:0209:02, 7 July 2020 diff hist +152 MRD:yw14815 →Transition State Theory
09:0109:01, 7 July 2020 diff hist +129 MRD:yw14815 →Reactive and Unreactive Trajectories
08:5708:57, 7 July 2020 diff hist +159 MRD:yw14815 →Calculation of Reaction Path
08:5408:54, 7 July 2020 diff hist +142 MRD:yw14815 →Calculation of Reaction Path
08:5308:53, 7 July 2020 diff hist +110 MRD:yw14815 →Locating the Transition State
08:5208:52, 7 July 2020 diff hist +1 MRD:yw14815 No edit summary
08:5008:50, 7 July 2020 diff hist +113 MRD:yw14815 →Potential Energy Surfaces

20:4020:40, 29 May 2020 diff hist +315 MRD:mb7418 →Reaction dynamics
20:3820:38, 29 May 2020 diff hist +31 MRD:mb7418 →Dynamics from the transition state region
20:3720:37, 29 May 2020 diff hist +1 MRD:mb7418 →EXERCISE 1: H + H2 system
18:2818:28, 29 May 2020 diff hist +119 MRD:mb7418 →PES inspection
18:2518:25, 29 May 2020 diff hist +470 MRD:M4H1M4 →Reaction dynamics current
18:2218:22, 29 May 2020 diff hist +121 MRD:M4H1M4 →PES inspection
18:2018:20, 29 May 2020 diff hist +642 MRD:YX8818CX →Part 2: F - H - H system current
18:1618:16, 29 May 2020 diff hist +336 MRD:xmh01513932 →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
18:1418:14, 29 May 2020 diff hist +101 MRD:xmh01513932 →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.
18:1418:14, 29 May 2020 diff hist +102 MRD:xmh01513932 →Locate the approximate position of the transition state.
18:1318:13, 29 May 2020 diff hist +198 MRD:xmh01513932 →Report the activation energy for both reactions.
18:1218:12, 29 May 2020 diff hist +134 MRD:xmh01513932 →By inspecting the potential energy surfaces, 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?
18:1018:10, 29 May 2020 diff hist +231 MRD:01493832 →Reaction dynamics current
18:0918:09, 29 May 2020 diff hist +428 MRD:01493832 →H + HF
18:0618:06, 29 May 2020 diff hist +368 MRD:01493832 →F + H2
18:0418:04, 29 May 2020 diff hist −24 MRD:ql2018 →Exercise 2ː F - H - H System current
18:0318:03, 29 May 2020 diff hist +857 MRD:ql2018 →Exercise 2ː F - H - H System
17:5917:59, 29 May 2020 diff hist +522 MRD：01508610 →Reaction dynamics
17:5417:54, 29 May 2020 diff hist +220 MRD：01508610 →PES inspection
17:5217:52, 29 May 2020 diff hist +258 MRD：01508610 →Transition State Theory
17:5117:51, 29 May 2020 diff hist +204 MRD:ql2018 →Exercise 1- (H+H2 System).
17:4917:49, 29 May 2020 diff hist +209 MRD:01493832 →Reactive and unreactive trajectories
17:4817:48, 29 May 2020 diff hist +207 MRD:01493832 →Transition State Theory
17:4717:47, 29 May 2020 diff hist +120 MRD:xmh01513932 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
17:4617:46, 29 May 2020 diff hist +102 MRD:xmh01513932 →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 table?
17:4617:46, 29 May 2020 diff hist +102 MRD:YX8818CX →Transition State Theory
17:4517:45, 29 May 2020 diff hist +476 MRD:M4H1M4 →Transition State Theory
17:4117:41, 29 May 2020 diff hist +106 MRD:mb7418 →Transition state theory
17:4017:40, 29 May 2020 diff hist +139 MRD:mb7418 →Interpreting trajectories
17:3617:36, 29 May 2020 diff hist +299 MRD:mb7418 →Trajectories from r1 = rts+δ, r2 = rts
17:3317:33, 29 May 2020 diff hist +99 MRD:mb7418 →Locating the transition state r1=r2
17:3117:31, 29 May 2020 diff hist +100 MRD：01508610 →Reactive and unreactive trajectories
17:3117:31, 29 May 2020 diff hist +466 MRD：01508610 →Trajectories from rBC = rts+δ, rAB = rts
17:2617:26, 29 May 2020 diff hist +174 MRD：01508610 →Trajectories from rAB = rBC: locating the transition state
17:2517:25, 29 May 2020 diff hist +113 MRD：01508610 →Dynamics from the transition state region
17:2517:25, 29 May 2020 diff hist +140 MRD：01508610 →Coordinates
17:2317:23, 29 May 2020 diff hist +572 MRD:ql2018 →Exercise 1- (H+H2 System).
17:2017:20, 29 May 2020 diff hist +734 MRD:01493832 →Calculating the reaction path
17:1717:17, 29 May 2020 diff hist +353 MRD:01493832 →The transition state

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