Uploads by Jl8913
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 18:08, 10 March 2016 | JLboat2B3LYP.mol (file) |  |
2 KB | Jason Li Transition State B3LYP TS Boat mol file | 1 |
| 18:08, 10 March 2016 | JLchairfrozenB3LYP.mol (file) | |
2 KB | Jason Li Transition State B3LYP TS Chair mol file | 1 |
| 18:02, 10 March 2016 | JLchair2IRC.LOG (file) | |
463 KB | Jason Li Transition State chair IRC log file | 1 |
| 18:02, 10 March 2016 | JLboat2IRC.LOG (file) | |
435 KB | Jason Li Transition State boat IRC log file | 1 |
| 17:55, 10 March 2016 | JLIRCboat.png (file) |  |
31 KB | 2 | |
| 16:48, 10 March 2016 | JLIRCchair.png (file) |  |
31 KB | Jason Li Transition State IRC chair | 1 |
| 15:38, 10 March 2016 | JLboat2.mol (file) | |
2 KB | Jason Li Transition State boat alter mol file | 1 |
| 15:36, 10 March 2016 | JLboat2.LOG (file) | |
1,013 KB | Jason Li Transition Structure boat altered log file | 1 |
| 15:18, 10 March 2016 | JLboatlabel2.png (file) |  |
92 KB | Jason Li Transition State boat input alter | 1 |
| 15:16, 10 March 2016 | JLanti2label2.png (file) |  |
92 KB | Jason Li Transition State boat input altered label | 1 |
| 14:45, 10 March 2016 | JLboat.PNG (file) |  |
30 KB | Jason Li Transition State attempt 1 QST2 TS | 1 |
| 14:41, 10 March 2016 | JLchairfrozen.mol (file) | |
2 KB | 2 | |
| 14:36, 10 March 2016 | JLboat.mol (file) | |
2 KB | Jason Li Transition State attempt 1 boat transition state log file | 1 |
| 14:35, 10 March 2016 | JLboat.LOG (file) | |
754 KB | Jason Li Transition State attempt 1 boat transition state QST2 | 1 |
| 14:17, 10 March 2016 | JLboatlabel.png (file) |  |
77 KB | Jason Li Transition State boat transition state reactant and product atoms labelled | 1 |
| 12:11, 10 March 2016 | JLchairboat.png (file) |  |
7 KB | Jason Li Transition State Image showing chair and boat conformer | 1 |
| 12:10, 10 March 2016 | Chairboat.png (file) |  |
7 KB | Jason Li Transition State Image showing chair and boat conformer | 1 |
| 11:19, 10 March 2016 | JLchairguess.mol (file) | |
2 KB | Jason Li Transition State chair transition state guess method mol file | 1 |
| 11:15, 10 March 2016 | JLallyl.mol (file) | |
842 bytes | Jason Li Transition Structure allyl fragment mol file | 1 |
| 03:00, 10 March 2016 | JLchairfrozen.LOG (file) | |
288 KB | Jason Li Transition State chair transition state using frozen bond method log file | 1 |
| 02:14, 10 March 2016 | JLchairguess.LOG (file) | |
709 KB | Jason Li Transition State chair transition state log file | 1 |
| 01:57, 10 March 2016 | JLallyl.LOG (file) | |
83 KB | Jason Li Transition State Allyl fragment log file | 1 |
| 21:16, 9 March 2016 | JLanti2 B3LYP Freq.LOG (file) | |
79 KB | Jason Li Transition State anti 2 conformer IR frequency log file | 1 |
| 21:07, 9 March 2016 | JLIRanti2.PNG (file) |  |
13 KB | Jason Li Transition State anti B3LYP IR | 1 |
| 19:56, 9 March 2016 | JLanti2 B3LYP OPT.LOG (file) | |
154 KB | 2 | |
| 18:53, 9 March 2016 | JLanti2label.png (file) |  |
40 KB | Jason Li Transition State anti 2 atoms labelled | 1 |
| 18:52, 9 March 2016 | JLguache3label.png (file) |  |
42 KB | Jason Li Transition State gauche 3 atoms labelled | 1 |
| 18:44, 9 March 2016 | JLB3LYPanti2.mol (file) | |
2 KB | 2 | |
| 18:38, 9 March 2016 | JLanti2 B3LYP.mol (file) | |
2 KB | 2 | |
| 17:25, 9 March 2016 | JLMOgauche3.PNG (file) |  |
60 KB | Jason Li Transition State gauche3 MO | 1 |
| 17:25, 9 March 2016 | JLMOanti2.PNG (file) |  |
59 KB | Jason Li Transition State anti MO | 1 |
| 16:34, 9 March 2016 | JLgauche3.LOG (file) | |
168 KB | Jason Li Transition State gauche 3 log file | 1 |
| 16:32, 9 March 2016 | JLanti2.LOG (file) | |
152 KB | Jason Li Transition State anti 2 log file | 1 |
| 16:29, 9 March 2016 | JLgauche3.mol (file) | |
2 KB | Jason Li Transition State gauche 3 Jmol | 1 |
| 16:28, 9 March 2016 | JLanti2.mol (file) | |
2 KB | Jason Li Transition State anti 2 Jmol | 1 |
| 16:00, 9 March 2016 | JLconformer.png (file) |  |
13 KB | Jason Li Transition State, Conformer diagram | 1 |
| 19:53, 22 October 2015 | MgO MD 800K supercell.png (file) |  |
23 KB | MgO supercell after calculation at 800K | 1 |
| 19:53, 22 October 2015 | MgO MD 800K.png (file) |  |
17 KB | MgO after MD calculation at 800K | 2 |
| 19:10, 22 October 2015 | MgO MDandQH.png (file) |  |
43 KB | MgO molecular dynamics and quasi harmonic approximation of cell volume against temperature | 1 |
| 19:05, 22 October 2015 | MgO LCvsT QH 2.png (file) |  |
26 KB | MgO lattice constant vs temperature using quasi harmonic | 1 |
| 18:52, 22 October 2015 | MgO LCvsT QH.png (file) |  |
33 KB | MgO lattice constant vs temperature using quasi harmonic | 1 |
| 18:44, 22 October 2015 | MgO QH TvsE.png (file) |  |
28 KB | MgO Free energy vs temperature using quasi-harmonic | 2 |
| 19:48, 21 October 2015 | MgO Crystal.png (file) |  |
36 KB | MgO Crystal conventional cell | 1 |
| 19:10, 21 October 2015 | Harmonic image.jpg (file) |  |
15 KB | Harmonic and anharmonic potential | 1 |
| 18:11, 21 October 2015 | Phonon DOS 16 gird.png (file) |  |
20 KB | MgO Phonon DOS at 16x16x16 | 1 |
| 17:46, 21 October 2015 | Phonon DOS.png (file) |  |
18 KB | MgO Phonon Density of State gird 1x1x1 | 1 |
| 17:30, 21 October 2015 | Phonon Dispersion(1).png (file) | .png) |
25 KB | Phonon Dispersion of MgO crystal | 1 |
| 17:18, 21 October 2015 | Phonon Dispersion.ps (file) |  |
7 KB | MgO Phonon Dispersion | 1 |
| 17:00, 21 October 2015 | MgO Phonon DOS 2.png (file) |  |
18 KB | MgO Phonon density of states | 1 |
| 16:48, 21 October 2015 | MgO Phonon DOS jl8913.ps (file) | |
6 KB | MgO Phonon density of state of 1x1x1 gird | 1 |
