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User contributions for Jas213

Results for Jas213 talk block log uploads logs

A user with 1,215 edits. Account created on 23 November 2015.

01:0201:02, 29 May 2018 diff hist +268 MRD:yw7216 →Q10: 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
01:0001:00, 29 May 2018 diff hist +157 MRD:yw7216 →Q8: Report the activation energy for both reactions.
00:5900:59, 29 May 2018 diff hist +178 MRD:yw7216 →Q8: Report the activation energy for both reactions.
00:5900:59, 29 May 2018 diff hist +225 MRD:yw7216 →Q7 : Locate the approximate position of the transition state.
00:5700:57, 29 May 2018 diff hist +204 MRD:yw7216 →Q7 : Locate the approximate position of the transition state.
00:4800:48, 29 May 2018 diff hist +324 MRD:yw7216 /* Q4: 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 happens...
00:4600:46, 29 May 2018 diff hist +209 MRD:yw7216 →Q3 : Comment on how the mep and the trajectory you just calculated differ.
00:4100:41, 29 May 2018 diff hist +201 Mac716compphyslabreport →Question 3 current
00:3900:39, 29 May 2018 diff hist +138 Mac716compphyslabreport →Question 2:
00:3500:35, 29 May 2018 diff hist +368 Mac716compphyslabreport →Reactive and unreactive trajectories
00:3100:31, 29 May 2018 diff hist +163 Mac716compphyslabreport →Internuclear distance vs. time:
00:3000:30, 29 May 2018 diff hist +164 Mac716compphyslabreport →Question 3
00:2100:21, 29 May 2018 diff hist +135 MRD:balu →Locate the approximate position of the transition state. current
00:2000:20, 29 May 2018 diff hist +277 MRD:balu →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?
00:1900:19, 29 May 2018 diff hist +341 MRD:balu /* 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 happens alon...
00:1400:14, 29 May 2018 diff hist +248 MRD:IGE15 →Discussion current
00:1100:11, 29 May 2018 diff hist +188 MRD:IGE15 →Report the activation energy for both reactions.
00:0900:09, 29 May 2018 diff hist +144 MRD:IGE15 →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?
00:0800:08, 29 May 2018 diff hist +211 MRD:IGE15 /* 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 happens alon...
00:0700:07, 29 May 2018 diff hist +176 MRD:IGE15 /* 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 potential en...
00:0500:05, 29 May 2018 diff hist −1 MRD:POLS →Polanyi's empirical rules current
00:0400:04, 29 May 2018 diff hist +62 MRD:POLS →Polanyi's empirical rules
00:0400:04, 29 May 2018 diff hist +177 MRD:POLS →Polanyi's empirical rules
00:0200:02, 29 May 2018 diff hist +380 MRD:POLS →Polanyi's empirical rules

23:5923:59, 28 May 2018 diff hist +234 MRD:POLS →Activation energy of the reaction
23:5823:58, 28 May 2018 diff hist +129 MRD:POLS →Transition state of reactions
23:5623:56, 28 May 2018 diff hist +338 MRD:POLS →Reaction energetics
23:5523:55, 28 May 2018 diff hist +153 MRD:POLS →Transition State Theory
23:5323:53, 28 May 2018 diff hist −2 MRD:POLS →Calculating the reaction path
23:5323:53, 28 May 2018 diff hist +3 MRD:POLS →Calculating the reaction path
23:5323:53, 28 May 2018 diff hist +133 MRD:POLS →Reactive and unreactive trajectories
23:5123:51, 28 May 2018 diff hist +257 MRD:POLS →Calculating the reaction path
23:4523:45, 28 May 2018 diff hist +98 MRD:sp2416 →Polanyi's rules current
23:4423:44, 28 May 2018 diff hist +225 MRD:sp2416 →Polanyi's rules
23:4323:43, 28 May 2018 diff hist +49 MRD:sp2416 →Reaction Dynamics
23:4223:42, 28 May 2018 diff hist +207 MRD:sp2416 →Reaction Dynamics
23:4023:40, 28 May 2018 diff hist +160 MRD:sp2416 →PES Inspection
23:3923:39, 28 May 2018 diff hist +173 MRD:sp2416 →PES Inspection
23:3823:38, 28 May 2018 diff hist +35 MRD:sp2416 →PES Inspection
23:3723:37, 28 May 2018 diff hist +119 MRD:sp2416 →PES Inspection
23:3623:36, 28 May 2018 diff hist +138 MRD:sp2416 →PES Inspection
23:3523:35, 28 May 2018 diff hist +143 MRD:sp2416 →Transition State Theory
23:3323:33, 28 May 2018 diff hist +830 MRD:sp2416 →Reactive and Unreactive Trajectories
23:2923:29, 28 May 2018 diff hist +42 MRD:sp2416 →Dynamic and MEP Calculation types
23:2923:29, 28 May 2018 diff hist +233 MRD:sp2416 →Dynamic and MEP Calculation types
23:2523:25, 28 May 2018 diff hist +150 MRD:01235058220518 →Activation Energy current
23:1923:19, 28 May 2018 diff hist +322 MRD:01235058220518 →Polanyi's Rules
23:1723:17, 28 May 2018 diff hist +224 MRD:01235058220518 →Effect of Varying Momentum
23:1323:13, 28 May 2018 diff hist +173 MRD:01235058220518 →F-H-H System
23:1223:12, 28 May 2018 diff hist +561 MRD:01235058220518 →F-H-H System

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