User contributions for Mak214

29 May 2020

• 17:1417:14, 29 May 2020 diff hist +139 MRD:xmh01513932 →Comment on how the mep and the trajectory you just calculated differ.
• 17:1317:13, 29 May 2020 diff hist +100 MRD:xmh01513932 →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.
• 17:1217:12, 29 May 2020 diff hist +266 MRD:xmh01513932 →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?
• 17:1117:11, 29 May 2020 diff hist +101 MRD:xmh01513932 →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?
• 17:1017:10, 29 May 2020 diff hist −1 MRD:YX8818CX →Trajectories from r1 = rts+δ, r2 = rts
• 17:0917:09, 29 May 2020 diff hist +341 MRD:YX8818CX →Dynamics from the transition state region
• 17:0717:07, 29 May 2020 diff hist +123 MRD:M4H1M4 →Trajectories from r1 = rts+δ, r2 = rts
• 17:0617:06, 29 May 2020 diff hist +416 MRD:M4H1M4 →Dynamics from the transition state region
• 17:0317:03, 29 May 2020 diff hist +378 MRD:mb7418 →Dynamics from the transition state region

24 May 2020

• 14:0014:00, 24 May 2020 diff hist +153 KM01494984 →Q4
• 13:5813:58, 24 May 2020 diff hist +296 KM01494984 →Q3-Reaction Dynamics
• 13:5213:52, 24 May 2020 diff hist −189 KM01494984 →Q2
• 13:5113:51, 24 May 2020 diff hist +395 KM01494984 →Q2
• 13:4613:46, 24 May 2020 diff hist +105 KM01494984 →Q1 - Potential Energy Surfaces
• 13:4513:45, 24 May 2020 diff hist +2 KM01494984 →Q5
• 13:4513:45, 24 May 2020 diff hist +771 KM01494984 →Q5
• 13:3813:38, 24 May 2020 diff hist +341 KM01494984 →Q3
• 13:3413:34, 24 May 2020 diff hist +106 KM01494984 →Q2
• 13:3213:32, 24 May 2020 diff hist +100 KM01494984 →Q1
• 13:2813:28, 24 May 2020 diff hist +381 MRD:ch6518 →Exercise 2: F - H - H system
• 13:2413:24, 24 May 2020 diff hist +566 MRD:ch6518 →Exercise 2: F - H - H system
• 13:1513:15, 24 May 2020 diff hist +624 MRD:ch6518 →Exercise 2: F - H - H system
• 13:1213:12, 24 May 2020 diff hist +113 MRD:ch6518 →Exercise 1: H + H2 system
• 13:1113:11, 24 May 2020 diff hist +1,307 MRD:ch6518 →Exercise 1: H + H2 system
• 12:3912:39, 24 May 2020 diff hist +50 MRD:ach2718project →Finding a reactive trajectory current
• 12:3612:36, 24 May 2020 diff hist +106 MRD:ach2718project →Locating the transition state
• 12:3512:35, 24 May 2020 diff hist +103 MRD:ach2718project →Introduction
• 12:3412:34, 24 May 2020 diff hist +214 MRD:ach2718project →Finding activation energy
• 12:3312:33, 24 May 2020 diff hist +223 MRD:ach2718project →Finding a reactive trajectory

22 May 2020

• 08:5108:51, 22 May 2020 diff hist +101 MRD:ach2718project →MEP and Dynamic Trajectories
• 08:5008:50, 22 May 2020 diff hist +243 MRD:ach2718project →Setting up of the system
• 08:4408:44, 22 May 2020 diff hist +923 MRD:ach2718project →Reactive and unreactive trajectories
• 08:3008:30, 22 May 2020 diff hist +397 MRD:01533249 No edit summary current
• 08:2708:27, 22 May 2020 diff hist +248 MRD:01533249 →Reaction Dynamics
• 08:2308:23, 22 May 2020 diff hist +328 MRD:01533249 →PES inspection
• 08:1908:19, 22 May 2020 diff hist +342 MRD:01533249 →Transition State Theory
• 08:1608:16, 22 May 2020 diff hist +114 MRD:01533249 →MEP and Dynamic Trajectories
• 08:1508:15, 22 May 2020 diff hist +240 MRD:01533249 →MEP and Dynamic Trajectories
• 08:1108:11, 22 May 2020 diff hist +329 MRD:01533249 →MEP and Dynamic Trajectories
• 08:0608:06, 22 May 2020 diff hist +264 MRD:01533249 →Transition State

13 May 2020

• 17:4917:49, 13 May 2020 diff hist +378 MRD:dialekticnomaterialisticen →F - H - H System current
• 17:4717:47, 13 May 2020 diff hist +385 MRD:dialekticnomaterialisticen →F - H - H System
• 17:4517:45, 13 May 2020 diff hist +370 MRD:dialekticnomaterialisticen →Reactive and Unreactive Trajectories
• 17:4217:42, 13 May 2020 diff hist +353 MRD:dialekticnomaterialisticen →Transition State
• 17:3917:39, 13 May 2020 diff hist +798 MRD:jz12018 →Exercise 2ː F - H - H System
• 17:2617:26, 13 May 2020 diff hist +12 MRD:jz12018 →Exercise 1ː H + H2 System
• 17:2617:26, 13 May 2020 diff hist +649 MRD:jz12018 →Exercise 1ː H + H2 System
• 17:1817:18, 13 May 2020 diff hist +109 MRD:jz12018 →Exercise 1ː H + H2 System
• 17:1617:16, 13 May 2020 diff hist +749 MRD:yc16318 →Exercise II: F - H - H system
• 17:0817:08, 13 May 2020 diff hist +1 MRD:yc16318 →Exercise I: H + H2 system