Uploads by Hjt14
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 13:11, 7 March 2017 | MgO V vs T hjt14.png (file) |  |
116 KB | 2 | |
| 14:40, 6 March 2017 | MgO LP vs T hjt14.PNG (file) |  |
31 KB | 1 | |
| 14:21, 6 March 2017 | MgO HFE vs T hjt14.PNG (file) |  |
37 KB | 1 | |
| 14:11, 6 March 2017 | MgO HFE vs Grid Size hjt14.PNG (file) |  |
33 KB | 2 | |
| 13:42, 6 March 2017 | MgO Phonon DOS 25x25x25 hjt14.PNG (file) |  |
13 KB | 1 | |
| 13:41, 6 March 2017 | MgO Phonon DOS 20x20x20 hjt14.PNG (file) |  |
13 KB | 1 | |
| 13:41, 6 March 2017 | MgO Phonon DOS 15x15x15 hjt14.PNG (file) |  |
13 KB | 1 | |
| 13:40, 6 March 2017 | MgO Phonon DOS 10x10x10 hjt14.PNG (file) |  |
14 KB | 1 | |
| 13:39, 6 March 2017 | MgO Phonon DOS 5x5x5 hjt14.PNG (file) |  |
18 KB | 1 | |
| 13:38, 6 March 2017 | MgO Phonon DOS 1x1x1 hjt14.PNG (file) |  |
16 KB | 1 | |
| 13:34, 6 March 2017 | MgO Phonon Dispersion Plot hjt14.PNG (file) |  |
14 KB | 1 | |
| 09:16, 6 March 2017 | MgO Unit cells hjt14.png (file) |  |
243 KB | 1 | |
| 20:40, 9 February 2017 | Section 5 CvV vs T.png (file) |  |
56 KB | 1 | |
| 20:39, 9 February 2017 | Nvt(0.2, 2.0, 0.0025).in (file) |  |
2 KB | Corrected input file for heat capacity calculation | 1 |
| 18:58, 9 February 2017 | Section 7 Running Int hjt14.png (file) |  |
60 KB | 1 | |
| 16:11, 9 February 2017 | Section 7 VACF graph hjt14.png (file) |  |
50 KB | 1 | |
| 16:07, 9 February 2017 | Section 7 VACF and SHO.png (file) |  |
77 KB | 1 | |
| 15:48, 9 February 2017 | Part 7 Diffusion hjt146.png (file) |  |
64 KB | Part_7_Diffusion_hjt146 Timestep to time | 1 |
| 15:42, 9 February 2017 | Part 7 Diffusion hjt14.png (file) |  |
64 KB | Timestep to time | 3 |
| 15:31, 7 February 2017 | FCC neighbour.jpg (file) |  |
67 KB | Part 6: FCC lattice hjt14 | 1 |
| 15:30, 7 February 2017 | Part 6 int g hjt14.png (file) |  |
73 KB | Part 6: int g(r) hjt14 | 1 |
| 15:29, 7 February 2017 | Part 6 gr hjt14.png (file) |  |
74 KB | Part 6: g(r) hjt14 | 1 |
| 15:32, 3 February 2017 | Nvt(0.2, 2.0, 0.0025) hjt14.in (file) | |
2 KB | Section 5 example input script hjt14 | 1 |
| 15:29, 3 February 2017 | Section 5 Cv graph hjt14.png (file) |  |
59 KB | Section 5 Cv graph hjt14 | 1 |
| 14:10, 3 February 2017 | Section 4 NPT graph hjt14.png (file) |  |
70 KB | Section 4 NPT graph hjt14 rescaled | 2 |
| 19:14, 2 February 2017 | Intro 0.001 Timestep Pressure hjt14.png (file) |  |
82 KB | Section 3: Intro 0.001 Timestep Pressure hjt14 | 1 |
| 19:13, 2 February 2017 | Intro 0.001 Timestep Temperature hjt14.png (file) |  |
77 KB | Section 3: Intro 0.001 Timestep Temperature hjt14 | 1 |
| 19:12, 2 February 2017 | Intro 0.001 Timestep total energy hjt14.png (file) |  |
71 KB | Section 3: Intro_0.001_Timestep_total_energy_hjt14 | 1 |
| 19:02, 2 February 2017 | Intro Total Energy Diff Timestep hjt14.png (file) |  |
116 KB | Section 3: Intro Total Energy Diff Timestep | 1 |
| 17:26, 2 February 2017 | Graph of Percentage Error of Total Energy Against Timestep.PNG (file) |  |
41 KB | Section 2: Graph of Percentage Error of Total Energy Against Timestep_hjt14 | 1 |
| 17:18, 2 February 2017 | HO hjt14.xls (file) | |
157 KB | Section 2: Excel_file_hjt14_update_4 | 4 |
| 16:04, 2 February 2017 | Graph of Absolute Error Against Time (Time Step= 0.100).PNG (file) | .PNG) |
49 KB | Section 2: Graph of Absolute Error Against Time (Time Step= 0.100)_hjt14 | 1 |
| 16:03, 2 February 2017 | Graph of Total Energy of Simple Harmonic Oscillator Against Time (Time Step= 0.100).PNG (file) | .PNG) |
53 KB | Section 2: Graph of Total Energy of Simple Harmonic Oscillator Against Time (Time Step= 0.100)_hjt14 | 1 |
| 16:02, 2 February 2017 | Graph of Position of Simple Harmonic Oscillator Against Time (Time Step= 0.100).PNG (file) | .PNG) |
41 KB | Section 2: Graph of Position of Simple Harmonic Oscillator Against Time (Time Step= 0.100)_hjt14 | 1 |
| 22:47, 15 December 2016 | 42CYCLOADDITION SEM IRCPRODUCT EXOTS OPT FRE SEM hjt14.LOG (file) | |
629 KB | Exercise 3 exo TS IRC product log file | 1 |
| 22:44, 15 December 2016 | 42CYCLOADDITION EXOTS OPT FRE SEM hjt14.LOG (file) | |
564 KB | Exercise 3 exo TS log file | 1 |
| 22:42, 15 December 2016 | 42CYCLOADDITION SEM IRCPRODUCT TS OPT FRE SEM hjt14.LOG (file) | |
815 KB | Exercise 3 DA endo TS IRC product log file | 1 |
| 22:40, 15 December 2016 | 42CYCLOADDITION TS OPT FRE SEM hjt14.LOG (file) | |
271 KB | Exercise 3 DA endo TS log file | 1 |
| 22:39, 15 December 2016 | CHELETROPIC SEM IRCPRODUCT OPT FRE SEM hjt14.LOG (file) | |
622 KB | Exercise 3 cheletropic product log file | 1 |
| 22:35, 15 December 2016 | CHELETROPIC TS OPT FRE SEM hjt14.LOG (file) | |
985 KB | Exercise 3 cheletropic TS log file | 1 |
| 22:32, 15 December 2016 | XYLYLENE OPT FRE SEM BREAKSYM hjt14.LOG (file) | |
339 KB | Exercise 3 xylylene log file | 1 |
| 22:31, 15 December 2016 | SO2 OPT FRE SEM hjt14.LOG (file) | |
118 KB | Exercise 3 SO2 log file | 1 |
| 21:41, 15 December 2016 | DIOXOLE HEXADIENE DA DFT IRCPRODUCT ENDOTS OPT FRE DFT hjt14.log (file) | |
3.4 MB | Exercise 2 endo TS IRC product log file | 1 |
| 21:38, 15 December 2016 | DIOXOLE HEXADIENE DA DFT IRCPRODUCT EXOTS OPT FRE DFT hjt14.log (file) | |
3.43 MB | Exercise 2 exo TS IRC product log file | 1 |
| 21:36, 15 December 2016 | DIOXOLE HEXADIENE DA EXOTS OPT FRE DFT B3LYP631Gd.log (file) | |
3.46 MB | Exercise 2 exo TS log file | 1 |
| 21:34, 15 December 2016 | DIOXOLE HEXADIENE DA ENDOTS OPT FRE DFT B3LYP631Gd NOEIGEN hjt14.log (file) | |
3.62 MB | Exercise 2 endo TS log file | 1 |
| 21:33, 15 December 2016 | 13 DIOXOLE OPT FRE DFT B3LYP631Gd BREAKSYM hjt14.log (file) | |
789 KB | Exercise 2 13-dioxole log file | 1 |
| 21:31, 15 December 2016 | CYCLOHEXADIENE OPT FRE DFT B3LYP631Gd hjt14.log (file) | |
1.22 MB | Exercise 2 cyclohexadiene log file | 1 |
| 20:41, 15 December 2016 | 42CYCLOADDITION TS OPT FRE SEM PM6 hjt14.LOG (file) | |
378 KB | Exercise 1 transition state log file | 1 |
| 20:28, 15 December 2016 | ETHENE OPT FRE SEM PM6 hjt14.LOG (file) | |
122 KB | Exercise 1 ethene log file | 1 |
