User contributions for Karsai
26 September 2019
- 08:4108:41, 26 September 2019 diff hist −3 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 08:4108:41, 26 September 2019 diff hist +1 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 08:4008:40, 26 September 2019 diff hist +108 Nuclephile Substitution CH3Cl - mMD1 →{{TAG|INCAR}}
- 08:4008:40, 26 September 2019 diff hist +1,450 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 08:2908:29, 26 September 2019 diff hist +268 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 08:2708:27, 26 September 2019 diff hist 0 N File:TimeEvol mMD1 CH3Cl.jpg No edit summary current
- 08:2308:23, 26 September 2019 diff hist +7 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 08:2108:21, 26 September 2019 diff hist +150 Nuclephile Substitution CH3Cl - mMD1 →Calculation
19 September 2019
- 15:5515:55, 19 September 2019 diff hist +1 Nuclephile Substitution CH3Cl - mMD1 →{{TAG|INCAR}}
- 15:5115:51, 19 September 2019 diff hist +80 Molecular dynamics - Tutorial No edit summary
- 15:3915:39, 19 September 2019 diff hist −8 Nuclephile Substitution CH3Cl - mMD2 No edit summary
- 15:3915:39, 19 September 2019 diff hist +1,205 Nuclephile Substitution CH3Cl - mMD2 No edit summary
- 15:3415:34, 19 September 2019 diff hist +152 Nuclephile Substitution CH3Cl - mMD2 No edit summary
- 15:3415:34, 19 September 2019 diff hist +10 Nuclephile Substitution CH3Cl - mMD1 No edit summary
- 15:3315:33, 19 September 2019 diff hist +2,073 Nuclephile Substitution CH3Cl - mMD2 No edit summary
- 15:3015:30, 19 September 2019 diff hist +335 N Nuclephile Substitution CH3Cl - mMD2 Created page with "{{Template:Molecular dynamics - Tutorial}} == Task == In this example the nucleophile substitution of a Cl<sup>-</sup> by another Cl<sup>-</sup> in CH<sub>3</sub>Cl via meta..."
- 15:2715:27, 19 September 2019 diff hist +1 Template:Molecular dynamics - Tutorial No edit summary
- 15:2715:27, 19 September 2019 diff hist +123 Template:Molecular dynamics - Tutorial No edit summary
- 13:4913:49, 19 September 2019 diff hist −6 Nuclephile Substitution CH3Cl - mMD1 →{{TAG|INCAR}}
- 11:3711:37, 19 September 2019 diff hist −25 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 11:3711:37, 19 September 2019 diff hist +25 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 11:3711:37, 19 September 2019 diff hist +31 Nuclephile Substitution CH3Cl - mMD1 →Calculation
- 11:3611:36, 19 September 2019 diff hist +1,609 Nuclephile Substitution CH3Cl - mMD1 No edit summary
- 11:2611:26, 19 September 2019 diff hist +1 Nucleophile Substitution CH3Cl - Standard MD →Running the calculation
- 11:2611:26, 19 September 2019 diff hist +146 Nucleophile Substitution CH3Cl - Standard MD →Running the calculation
- 11:2211:22, 19 September 2019 diff hist −603 Nuclephile Substitution CH3Cl - mMD1 →{{TAG|ICONST}}
- 11:2111:21, 19 September 2019 diff hist +960 Nuclephile Substitution CH3Cl - mMD1 No edit summary
- 11:1711:17, 19 September 2019 diff hist −25 Nuclephile Substitution CH3Cl - mMD1 →{{TAG|INCAR}}
- 11:1611:16, 19 September 2019 diff hist +2 Nuclephile Substitution CH3Cl - mMD1 →{{TAG|INCAR}}
- 11:1611:16, 19 September 2019 diff hist −55 Nuclephile Substitution CH3Cl - mMD1 →{{TAG|INCAR}}
18 September 2019
- 16:0016:00, 18 September 2019 diff hist +10 Nucleophile Substitution CH3Cl - Standard MD →Download
- 15:5715:57, 18 September 2019 diff hist +1 Nucleophile Substitution CH3Cl - Standard MD →Download
- 15:5715:57, 18 September 2019 diff hist −1 Nucleophile Substitution CH3Cl - Standard MD →Download
- 15:4415:44, 18 September 2019 diff hist +10 Nucleophile Substitution CH3Cl - Standard MD →Higher temperature - 1000 K
- 15:4315:43, 18 September 2019 diff hist +4 Nucleophile Substitution CH3Cl - Standard MD No edit summary
- 15:4315:43, 18 September 2019 diff hist 0 N File:Histogram 1000K.jpg No edit summary current
16 September 2019
- 09:3909:39, 16 September 2019 diff hist −2 Nucleophile Substitution CH3Cl - Standard MD →Time evolution of distance
- 09:3809:38, 16 September 2019 diff hist 0 Nucleophile Substitution CH3Cl - Standard MD →Time evolution of distance
- 09:3709:37, 16 September 2019 diff hist −1 Nucleophile Substitution CH3Cl - Standard MD →Time evolution of distance
- 09:3609:36, 16 September 2019 diff hist 0 Nucleophile Substitution CH3Cl - Standard MD →Time evolution of distance
- 09:3509:35, 16 September 2019 diff hist 0 N File:Histogram 600K.jpg No edit summary current
- 09:2709:27, 16 September 2019 diff hist +258 Nucleophile Substitution CH3Cl - Standard MD →Time evolution of distance
12 September 2019
- 10:5410:54, 12 September 2019 diff hist −1 Nucleophile Substitution CH3Cl - Standard MD →Time evolution of distance
6 September 2019
- 15:1215:12, 6 September 2019 diff hist 0 Nucleophile Substitution CH3Cl - Standard MD →{{TAG|INCAR}}
5 September 2019
- 13:2213:22, 5 September 2019 diff hist +50 N Machine learning force fields: Theory Karsai moved page Machine learning force fields: Theory to Machine learning force field: Theory current
- 13:2113:21, 5 September 2019 diff hist +51 N On-the-fly machine learning force field generation using Bayesian linear regression Karsai moved page On-the-fly machine learning force field generation using Bayesian linear regression to Machine learning force fields: Theory current
4 September 2019
- 10:3610:36, 4 September 2019 diff hist +71 Liquid Si - MLFF →Obtaining a more accurate force field
- 10:2810:28, 4 September 2019 diff hist −21 Liquid Si - MLFF →Reference energy
- 10:2710:27, 4 September 2019 diff hist −218 Liquid Si - MLFF →{{TAG|INCAR}}
- 10:2610:26, 4 September 2019 diff hist −28 Liquid Si - MLFF →{{TAG|INCAR}}