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User contributions for Sw2711

Results for Sw2711 talk block log uploads logs

A user with 1,234 edits. Account created on 10 October 2011.

15:2415:24, 31 May 2018 diff hist +131 MRD:sm6416 →Energetics
15:2315:23, 31 May 2018 diff hist +661 MRD:sm6416 →Transition State Theory
15:2115:21, 31 May 2018 diff hist +281 MRD:sm6416 →Reaction Path
15:1315:13, 31 May 2018 diff hist +118 MRD:sm6416 →Locating the Transition State
15:1215:12, 31 May 2018 diff hist 0 MRD:sm6416 →Transition State Dynamics
15:1215:12, 31 May 2018 diff hist 0 MRD:sm6416 →Transition State Dynamics
15:1115:11, 31 May 2018 diff hist +1 MRD:sm6416 →Transition State Dynamics
15:1115:11, 31 May 2018 diff hist +1 MRD:sm6416 →Transition State Dynamics
15:1015:10, 31 May 2018 diff hist 0 MRD:sm6416 →Transition State Dynamics
15:1015:10, 31 May 2018 diff hist +1,752 MRD:sm6416 →Transition State Dynamics
14:4914:49, 31 May 2018 diff hist +235 MRD:MC47161 →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
14:4714:47, 31 May 2018 diff hist +131 MRD:MC47161 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
14:4614:46, 31 May 2018 diff hist +265 MRD:MC47161 /* 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?/Locate the approximate position of the transition state./Report the activ...
14:4414:44, 31 May 2018 diff hist +262 MRD:MC47161 →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?
14:4214:42, 31 May 2018 diff hist +157 MRD:MC47161 →Comment on how the mep and the trajectory you just calculated differ.
14:3914:39, 31 May 2018 diff hist +233 MRD:MC47161 →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.
14:3414:34, 31 May 2018 diff hist +1,188 MRD:MC47161 →What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure?
14:1814:18, 31 May 2018 diff hist +224 MRD:YQ816 →Polanyi's empirical rules current
14:1514:15, 31 May 2018 diff hist +333 MRD:YQ816 →Mechanisms
14:0914:09, 31 May 2018 diff hist +132 MRD:YQ816 →The activation energy
14:0814:08, 31 May 2018 diff hist +202 MRD:YQ816 →The transition state
14:0714:07, 31 May 2018 diff hist +304 MRD:YQ816 →Reaction type and the bond strength
14:0414:04, 31 May 2018 diff hist +378 MRD:YQ816 →Assumptions of Transition State Theory
14:0114:01, 31 May 2018 diff hist +131 MRD:YQ816 →Reactive and unreactive trajectories
13:5913:59, 31 May 2018 diff hist +320 MRD:YQ816 →Trajectories from r1 = rts+δ, r2 = rts
13:5513:55, 31 May 2018 diff hist +132 MRD:YQ816 →Trajectories from r1 = r2: locating the transition state
13:5513:55, 31 May 2018 diff hist +1,296 MRD:YQ816 →Dynamics from the transition state region
13:3113:31, 31 May 2018 diff hist +417 MRD:SanzianaFoia01118973-2018 →Reaction Dynamics current
13:2913:29, 31 May 2018 diff hist +188 MRD:SanzianaFoia01118973-2018 →Activating energies for the F+H2 and H+HF reactions
13:2713:27, 31 May 2018 diff hist +174 MRD:SanzianaFoia01118973-2018 →Locating the transition state
13:2713:27, 31 May 2018 diff hist +118 MRD:SanzianaFoia01118973-2018 →F+H2 and H+HF reactions
13:2613:26, 31 May 2018 diff hist +328 MRD:SanzianaFoia01118973-2018 →Assumptions of Transition State Theory
13:2413:24, 31 May 2018 diff hist +510 MRD:SanzianaFoia01118973-2018 →Reactive and unreactive trajectories
13:1813:18, 31 May 2018 diff hist +191 MRD:SanzianaFoia01118973-2018 →Reactive and unreactive trajectories
13:1713:17, 31 May 2018 diff hist +567 MRD:SanzianaFoia01118973-2018 →Estimating transition state position
13:1113:11, 31 May 2018 diff hist +131 MRD:SanzianaFoia01118973-2018 →Distinguishing between transition state and minimum points

16:1716:17, 23 May 2018 diff hist +1,314 Nm1916mrd →F H H System current
16:0016:00, 23 May 2018 diff hist +410 Nm1916mrd →Transition State Theory
15:5815:58, 23 May 2018 diff hist +906 Nm1916mrd →H̠-H2
15:4615:46, 23 May 2018 diff hist +1,258 Nm1916mrd →H̠-H2

12:0212:02, 21 May 2018 diff hist 0 MRD:jg2016 →H + H2 System current
12:0112:01, 21 May 2018 diff hist +1,006 MRD:jg2016 →Reaction Dynamics
11:5011:50, 21 May 2018 diff hist +353 MRD:jg2016 →F-H-H System
11:4611:46, 21 May 2018 diff hist +1,210 MRD:jg2016 →H + H2 System
11:3611:36, 21 May 2018 diff hist +3 MRD:jg2016 →H + H2 System
11:3611:36, 21 May 2018 diff hist −1 MRD:jg2016 →H + H2 System
11:3611:36, 21 May 2018 diff hist +1,013 MRD:jg2016 →H + H2 System
11:2611:26, 21 May 2018 diff hist +552 MRD:rkf75 →HF+H current
11:1511:15, 21 May 2018 diff hist +118 MRD:rkf75 →H2+F
11:1411:14, 21 May 2018 diff hist +178 MRD:rkf75 →Transition state

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