User contributions for Fp3817

21 May 2019

• 09:4609:46, 21 May 2019 diff hist −4 Fp3917 →Using Basis Sets and Pseudo-Potentials for NI3
• 09:4609:46, 21 May 2019 diff hist −12 Fp3917 →Project: Ionic Liquids as Designer Solvents
• 09:4509:45, 21 May 2019 diff hist +13 Fp3917 →Project: Ionic Liquids as Designer Solvents
• 09:4409:44, 21 May 2019 diff hist +788 Fp3917 →Association Energy Calculation from Total Energies of Ammonia and Borane
• 09:3509:35, 21 May 2019 diff hist +742 Fp3917 →BH3
• 09:3109:31, 21 May 2019 diff hist 0 Fp3917 →BH3
• 09:3009:30, 21 May 2019 diff hist +8 Fp3917 →BH3
• 09:2909:29, 21 May 2019 diff hist +4 Fp3917 →BH3
• 09:2909:29, 21 May 2019 diff hist +53 N Fp3917 Created page with "==BH₃== === Link to the BH₃ ==="

10 May 2019

• 16:4416:44, 10 May 2019 diff hist +552 MRD:frances →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.
• 16:4416:44, 10 May 2019 diff hist 0 N File:Endoplot.png No edit summary
• 16:3716:37, 10 May 2019 diff hist +107 MRD:frances →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.
• 16:2016:20, 10 May 2019 diff hist −31 MRD:frances →Reference
• 16:2016:20, 10 May 2019 diff hist +217 MRD:frances →Exercise 2
• 16:0516:05, 10 May 2019 diff hist +237 MRD:frances →Exercise 1
• 15:5615:56, 10 May 2019 diff hist +40 MRD:frances →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.
• 15:4715:47, 10 May 2019 diff hist +100 MRD:frances →Reaction Dynamics
• 15:4515:45, 10 May 2019 diff hist −18 MRD:frances →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.
• 15:4115:41, 10 May 2019 diff hist +570 MRD:frances →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.
• 15:2415:24, 10 May 2019 diff hist +1,432 MRD:frances →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.
• 15:2315:23, 10 May 2019 diff hist 0 N File:Working3817.png No edit summary current
• 15:2315:23, 10 May 2019 diff hist 0 N File:Notworking3817.png No edit summary current
• 15:0315:03, 10 May 2019 diff hist +127 MRD:frances →Exercise 1
• 14:5114:51, 10 May 2019 diff hist +131 MRD:frances →Definition of parameters
• 14:4714:47, 10 May 2019 diff hist −11 MRD:frances →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.
• 14:4514:45, 10 May 2019 diff hist −1 MRD:frances →Estimating the activation energy =
• 14:4414:44, 10 May 2019 diff hist 0 MRD:frances →Definition of parameters
• 14:4314:43, 10 May 2019 diff hist +96 MRD:frances →Definition of parameters
• 14:3014:30, 10 May 2019 diff hist 0 N File:Animation23817.png No edit summary current
• 14:2214:22, 10 May 2019 diff hist −664 MRD:frances →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.
• 14:1514:15, 10 May 2019 diff hist +1,826 MRD:frances →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.
• 13:1813:18, 10 May 2019 diff hist +86 MRD:frances →Reaction Dynamics
• 13:1513:15, 10 May 2019 diff hist +43 MRD:frances →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.
• 13:0913:09, 10 May 2019 diff hist +448 MRD:frances →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.
• 12:5412:54, 10 May 2019 diff hist −6 MRD:frances →Reaction Dynamics
• 12:5212:52, 10 May 2019 diff hist +4 MRD:frances →Reaction Dynamics
• 12:5012:50, 10 May 2019 diff hist +648 MRD:frances →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.
• 12:3012:30, 10 May 2019 diff hist +5 MRD:frances →Reaction Dynamics
• 12:2912:29, 10 May 2019 diff hist 0 N File:Momenta23817.png No edit summary current
• 09:2309:23, 10 May 2019 diff hist +3 MRD:frances →Definition of parameters

9 May 2019

• 23:2423:24, 9 May 2019 diff hist −190 MRD:frances →Definition of parameters
• 23:1823:18, 9 May 2019 diff hist +2,017 MRD:frances →Exercise 2
• 23:0123:01, 9 May 2019 diff hist −220 MRD:frances →Dynamics on a Potential Energy Surface Diagram
• 23:0023:00, 9 May 2019 diff hist +23 MRD:frances →Definition of parameters
• 22:5822:58, 9 May 2019 diff hist +773 MRD:frances →Transition State Theory
• 22:5222:52, 9 May 2019 diff hist +278 MRD:frances →Reactive and unreactive trajectories
• 22:4922:49, 9 May 2019 diff hist −771 MRD:frances →Reactive and unreactive trajectories
• 22:4722:47, 9 May 2019 diff hist −132 MRD:frances →Reactive and unreactive trajectories
• 22:4722:47, 9 May 2019 diff hist +248 MRD:frances →Dynamics on a Potential Energy Surface Diagram
• 22:3922:39, 9 May 2019 diff hist +97 MRD:frances →Reaction Path Trajectories using MEP and Dynamic Calculations