User contributions for Sw2711

4 June 2018

• 10:1410:14, 4 June 2018 diff hist +78 Mrd jp2916 →Calculating the reaction path
• 10:1410:14, 4 June 2018 diff hist +118 Mrd jp2916 →Calculating the reaction path
• 10:1310:13, 4 June 2018 diff hist +613 Mrd jp2916 →Finding the transition state
• 10:0810:08, 4 June 2018 diff hist +361 Mrd jp2916 →Dynamics of the transition state region

1 June 2018

• 09:4409:44, 1 June 2018 diff hist +297 MRD:MolecularReactionDynamicsas11815 →Polanyi’s empirical rules
• 09:4209:42, 1 June 2018 diff hist +134 MRD:MolecularReactionDynamicsas11815 →Reaction dynamics
• 09:4109:41, 1 June 2018 diff hist +174 MRD:MolecularReactionDynamicsas11815 →PES inspection
• 09:4009:40, 1 June 2018 diff hist +361 MRD:MolecularReactionDynamicsas11815 →PES inspection
• 09:3809:38, 1 June 2018 diff hist +817 MRD:MolecularReactionDynamicsas11815 →Reactive and Unreactive Trajectories
• 09:3709:37, 1 June 2018 diff hist +326 MRD:MolecularReactionDynamicsas11815 →Reactive and Unreactive Trajectories
• 09:3409:34, 1 June 2018 diff hist +423 MRD:MolecularReactionDynamicsas11815 →MEP and Dynamic Pathways: Calculating the reaction path
• 09:3109:31, 1 June 2018 diff hist +841 MRD:MolecularReactionDynamicsas11815 →Locating the transition state
• 09:1709:17, 1 June 2018 diff hist +466 MRD:MolecularReactionDynamicsas11815 →Dynamics from the transition state region
• 09:1409:14, 1 June 2018 diff hist +131 MRD:MolecularReactionDynamicsas11815 →Dynamics from the transition state region
• 09:1209:12, 1 June 2018 diff hist +131 MRD:JHM →Reaction Dynamics current
• 09:1109:11, 1 June 2018 diff hist +296 MRD:JHM →Reaction Dynamics
• 08:5808:58, 1 June 2018 diff hist +118 MRD:JHM →Inspection of Potential Energy Surface
• 08:5708:57, 1 June 2018 diff hist +116 MRD:JHM →Inspection of Potential Energy Surface
• 08:5308:53, 1 June 2018 diff hist +642 MRD:JHM →What are the main assumptions of the Transition State Theory? Given the results you have obtained, how will TST predictions for reaction rate values compare to experimental values?
• 08:5208:52, 1 June 2018 diff hist +130 MRD:JHM →Reactive and Unreactive Trajectories
• 08:5108:51, 1 June 2018 diff hist +116 MRD:JHM →Reversed Calculations
• 08:4708:47, 1 June 2018 diff hist +157 MRD:JHM →Reaction Path Analysis
• 08:4408:44, 1 June 2018 diff hist +132 MRD:JHM →Analysis of Transition State Geometry
• 08:4408:44, 1 June 2018 diff hist +131 MRD:JHM →Surface Potential Energy Diagrams

31 May 2018

• 16:5716:57, 31 May 2018 diff hist +132 MRD:MLN →Reactive and Unreactive Trajectories current
• 16:5616:56, 31 May 2018 diff hist +416 MRD:MLN →Reactant Energy Distribution
• 16:5316:53, 31 May 2018 diff hist +118 MRD:MLN →Transfer of Reaction Energy
• 16:5116:51, 31 May 2018 diff hist +337 MRD:MLN →H' + HF → H'F + H
• 16:4416:44, 31 May 2018 diff hist +131 MRD:MLN →F + H2 → HF + H
• 16:4416:44, 31 May 2018 diff hist +118 MRD:MLN →Transition State Theory
• 16:4216:42, 31 May 2018 diff hist +132 MRD:MLN →Minimum Energy Path (mep)
• 16:4116:41, 31 May 2018 diff hist +990 MRD:MLN →Dynamics from the transition state region
• 16:3416:34, 31 May 2018 diff hist +359 MRD:231014 →Reaction dynamics current
• 16:3216:32, 31 May 2018 diff hist +557 MRD:231014 →PES inspection
• 16:2616:26, 31 May 2018 diff hist +422 MRD:231014 →Reactive and unreactive trajectories
• 16:2316:23, 31 May 2018 diff hist +577 MRD:231014 →Trajectories from r1 = rts + δ = 0.918, r2 = rts = 0.908
• 16:1516:15, 31 May 2018 diff hist +208 MRD:231014 →r1 = r2 = 0.908 Angstroms
• 16:1316:13, 31 May 2018 diff hist +272 MRD:231014 →r1 = r2 = 2.0 Angstroms
• 16:0916:09, 31 May 2018 diff hist +635 MRD:231014 →H+H2 System
• 15:5415:54, 31 May 2018 diff hist +118 MRD:DJN160518 →Q4 current
• 15:5315:53, 31 May 2018 diff hist +186 MRD:DJN160518 →i
• 15:4915:49, 31 May 2018 diff hist +185 MRD:DJN160518 →Q2
• 15:4815:48, 31 May 2018 diff hist +445 MRD:DJN160518 →Q1
• 15:4515:45, 31 May 2018 diff hist +137 MRD:DJN160518 →Q5
• 15:4415:44, 31 May 2018 diff hist +119 MRD:DJN160518 →Q3
• 15:4315:43, 31 May 2018 diff hist +578 MRD:DJN160518 →Q2
• 15:3915:39, 31 May 2018 diff hist +183 MRD:DJN160518 →Q1
• 15:2815:28, 31 May 2018 diff hist +264 MRD:sm6416 →Reaction Dynamics current
• 15:2515:25, 31 May 2018 diff hist +118 MRD:sm6416 →Activation Energy
• 15:2515:25, 31 May 2018 diff hist +118 MRD:sm6416 →Transition State