Uploads by Bg1512
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 18:03, 1 February 2015 | ILanim picture 12.png (file) |  |
24 KB | An initial Monte Carlo simulation of an 8x8 Lattice at 1.0K. | 1 |
| 12:05, 30 January 2015 | Mag plots.png (file) |  |
53 KB | The magnetisation per spin vs. temperature for a number of lattice sizes. | 1 |
| 11:31, 30 January 2015 | Curie Temp.png (file) |  |
12 KB | The variation of the critical temperature with lattice size. | 1 |
| 10:44, 30 January 2015 | ILanim picture 8.png (file) |  |
25 KB | An initial Monte Carlo simulation of an 8x8 Lattice at 1.0K. | 1 |
| 10:26, 30 January 2015 | Ref 4x4 Capacity.png (file) |  |
45 KB | A comparison between simulated and reference value for the heat capacity per spin of a 4x4 Lattice. | 2 |
| 10:25, 30 January 2015 | Fit1 30.png (file) |  |
52 KB | A polynomial fit for heat capacity of the 32x32 Lattice against temperature. | 2 |
| 10:24, 30 January 2015 | Fit2 4.png (file) |  |
43 KB | A polynomial fit of restricted range for the heat capacity of the 32x32 Lattice against temperature. | 2 |
| 10:16, 30 January 2015 | Ref 4x4 Magnetisation.png (file) |  |
69 KB | A comparison between simulated and reference value for the magnetisation per spin of a 4x4 Lattice. | 1 |
| 10:15, 30 January 2015 | Ref 4x4 Energy.png (file) |  |
50 KB | A comparison between simulated and reference values for the energy per spin of a 4x4 Lattice. | 1 |
| 10:09, 30 January 2015 | ILheatcapacity.png (file) |  |
78 KB | 2 | |
| 09:56, 30 January 2015 | Energy plots.png (file) |  |
48 KB | A plot of the energies per spin against temperature for a number of lattice sizes. | 1 |
| 09:39, 30 January 2015 | ILplot 8x8.png (file) |  |
37 KB | The energy and magnetisation per spin against temperature of an 8x8 Ising lattice. | 1 |
| 09:33, 30 January 2015 | Final frame temp varied.png (file) |  |
186 KB | The output of the ILfinalfram.py script for an 8x8 lattice at temperatures 1.0K (a), 2.0K(b) and 32x32(c). | 1 |
| 09:17, 30 January 2015 | Final frame temp 1.png (file) |  |
129 KB | The output of the ILfinalframe,py script for lattices of sizes 8x8 (a), 16x16(b) and 32x32(c) at 1.0 K. Equilibration is achieved in each case. | 1 |
| 16:36, 23 January 2015 | ILcheck picture.png (file) |  |
27 KB | A test of the energy() and magnetisation() functions. The calculated values were compared to ab-initio solutions. | 1 |
| 15:39, 23 January 2015 | Periodic Lattice.jpg (file) |  |
225 KB | An illustration of the lattice transformation used to emulate periodic boundary conditions. | 1 |
| 11:22, 19 December 2014 | MDAlpha2.PNG (file) |  |
14 KB | The thermal expansion coefficient of MgO in the range of 15-700K calculated via MD. | 1 |
| 11:21, 19 December 2014 | MDAlpha.PNG (file) |  |
8 KB | The thermal expansion coefficient calculated by MD. | 1 |
| 11:20, 19 December 2014 | MDEnergy.PNG (file) |  |
13 KB | The energy of MgO calculated by MD. | 1 |
| 11:17, 19 December 2014 | MDVolume.PNG (file) |  |
8 KB | The volume of MgO calculated via MD. | 1 |
| 10:06, 19 December 2014 | Comparison Volume.PNG (file) |  |
9 KB | A comparison of the cell volume of MgO calculated via DOS and MD. | 1 |
| 09:21, 19 December 2014 | DOSAlpha.PNG (file) |  |
12 KB | The Thermal Expansion Coefficient of MgO calculated via the DOS approach. | 1 |
| 09:17, 19 December 2014 | DOSLatticeConstant.PNG (file) |  |
8 KB | The lattice constant of MgO computed via the DOS approach. | 1 |
| 09:13, 19 December 2014 | DOSEnergy.PNG (file) |  |
9 KB | The free energy of the MgO lattice calculated via the DOS approach. | 1 |
| 21:37, 18 December 2014 | DOSprogression.png (file) |  |
90 KB | The DOS of MgO approaches a continuous function as the gridsize increases. | 1 |
| 19:15, 18 December 2014 | DOS1cubed.jpg (file) |  |
39 KB | The DOS of MgO calculated with a gridsize of 1x1x1. | 1 |
| 18:40, 18 December 2014 | Dispersion3.jpg (file) |  |
42 KB | A dispersion relation for MgO. | 1 |
| 16:33, 8 December 2014 | Phonon4 Dispersion.ai (file) |  |
7 KB | Dispersion Relation Graph of MgO conventional unit cell. | 1 |
| 10:54, 7 November 2014 | Gugu Exo DA HOMO.jpg (file) |  |
85 KB | The exo TS HOMO. | 1 |
| 10:49, 7 November 2014 | Gugu bond lengths 2 diagram2.jpg (file) |  |
97 KB | More visible arrows on this version, better overview. | 1 |
| 10:37, 7 November 2014 | Gugu Orbital Stabilisation.jpg (file) |  |
244 KB | The HOMO of the new endo TS shows slight overlap between the conjugated double bonds and the oxygen antibonding orbital. | 1 |
| 10:28, 7 November 2014 | Gugu bond lengths 2 diagram.jpg (file) |  |
93 KB | A new bond length diagram for the new Endo TS. | 1 |
| 10:23, 7 November 2014 | Gugu Endo DA 2.gif (file) |  |
472 KB | A new Endo TS was found, with a much more plausible frequency. This is the animation of its characteristic frequency. | 1 |
| 09:08, 7 November 2014 | Gugu bond lengths.jpg (file) |  |
102 KB | A diagram detailing the bond lengths of the endo TS. | 1 |
| 08:45, 7 November 2014 | Gugu Anhydride Scheme.jpg (file) |  |
15 KB | The second version of the Diels-Alder Anhydride reaction scheme. | 2 |
| 08:37, 7 November 2014 | Gugu Orbital Interaction.jpg (file) |  |
38 KB | This drawing depicts the secondary orbital interaction in a Diels-Alder reaction. | 1 |
| 08:09, 7 November 2014 | Gugu Butadine LUMO 2.jpg (file) |  |
60 KB | The LUMO of cis-Butadiene. | 1 |
| 08:01, 7 November 2014 | Gugu Butadiene LUMO top.jpg (file) |  |
52 KB | A topview of the cis-Butadiene LUMO. | 1 |
| 08:01, 7 November 2014 | Gugu Butadiene HOMO.jpg (file) |  |
56 KB | The HOMO of cis-Butadiene. | 1 |
| 06:25, 7 November 2014 | Gugu Cope Scheme.jpg (file) |  |
10 KB | The reaction scheme for the Cope rearrangement. | 1 |
| 06:17, 7 November 2014 | Gugu Cyclohexene Scheme.jpg (file) |  |
5 KB | The reaction scheme for the Diels-Alder reaction to produce cyclohexene. | 1 |
| 04:59, 7 November 2014 | Gugu Exo DA.gif (file) |  |
1.01 MB | The characteristic vibration of an exo TS in a Diels-Alder reaction. | 1 |
| 04:59, 7 November 2014 | Gugu Endo DA.gif (file) |  |
1.01 MB | The characteristic vibration of an endo TS in a Diels-Alder reaction. | 1 |
| 04:59, 7 November 2014 | Gugu Cyclohexene.gif (file) |  |
1.02 MB | The characteristic vibration of the cyclohexene TS in a Diels-Alder reaction. | 1 |
| 04:56, 7 November 2014 | Gugu Chair IRC.gif (file) |  |
444 KB | An animation of the IRC calculation starting from the chair-TS in a Cope rearrangement. | 1 |
| 04:54, 7 November 2014 | Gugu Boat Opt.gif (file) |  |
1,012 KB | The characteristic vibration of the boat TS in the Cope rearrangement. | 1 |
| 04:51, 7 November 2014 | Gugu Chair Berny.gif (file) |  |
1,010 KB | The characteristic vibration of a Berny TS of the Cope rearrangement. | 1 |
| 04:47, 7 November 2014 | Gugu Cyclohexene LUMO.jpg (file) |  |
74 KB | A MO model of the LUMO in the cyclohexene TS. | 1 |
| 04:47, 7 November 2014 | Gugu Cyclohexene HOMO.jpg (file) |  |
63 KB | Computed MO diagram of the HOMO of the cyclohexene TS. | 1 |
| 04:45, 7 November 2014 | Gugu TS Compilation.jpg (file) |  |
92 KB | A table of transition states in the Cope rearrangement. | 1 |
