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10:41, 14 March 2018
AAAAAAAA vol temp jjr115 new.PNG
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12 KB
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10:38, 14 March 2018
Variation H with temp jjr115 NEW.PNG
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17 KB
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17:22, 13 March 2018
Thermal expansion coefficient all curves jjr115.PNG
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38 KB
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17:07, 13 March 2018
Polynomial eq from ref jjr115.PNG
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2 KB
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14:00, 13 March 2018
MD use this for curve jjr115.PNG
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22 KB
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13:52, 13 March 2018
MD vol vs temp corrected 2 jjr115.PNG
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21 KB
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13:04, 13 March 2018
MD volume vs temp corrected jjr115.PNG
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22 KB
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12:57, 13 March 2018
MD volume vs temp jjr115.PNG
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18 KB
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09:46, 13 March 2018
Constant vs temp jjr115.PNG
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13 KB
1
09:45, 13 March 2018
Vol vs temp jjr115.PNG
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13 KB
1
09:42, 13 March 2018
Variation free E with temp jjr115.PNG
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18 KB
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19:18, 12 March 2018
Convergence of Helmholtz Free Energy vs K Grid Size jjr115.PNG
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19 KB
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18:36, 12 March 2018
Acoustic optic jjr115.PNG
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15 KB
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17:43, 12 March 2018
Phonon density of states 50x50x50 graph jjr115.PNG
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10 KB
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17:42, 12 March 2018
Phonon density of states 24x24x24 graph jjr115.PNG
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10 KB
1
17:41, 12 March 2018
Phonon density of states 20x20x20 graph jjr115.PNG
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10 KB
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17:35, 12 March 2018
Phonon density of states 5x5x5 graph jjr115.PNG
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13 KB
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17:34, 12 March 2018
Phonon density of states 4x4x4 graph jjr115.PNG
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13 KB
1
17:34, 12 March 2018
Phonon density of states 3x3x3 graph jjr115.PNG
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14 KB
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17:34, 12 March 2018
Phonon density of states 2x2x2 graph jjr115.PNG
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13 KB
1
17:34, 12 March 2018
Phonon density of states 1x1x1 graph jjr115.PNG
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12 KB
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16:25, 12 March 2018
Computing phonon dispersion mode 117.PNG
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85 KB
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16:21, 12 March 2018
Computing phonon dispersion curves 1 graph.PNG
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13 KB
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23:12, 11 March 2018
Equation 1 corrected jjr115.PNG
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1 KB
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23:11, 11 March 2018
Equation 1 jjr115.PNG
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1 KB
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22:33, 11 March 2018
1D lattice CORRECTED jjr115.PNG
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17 KB
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22:23, 11 March 2018
Table of cells jjr115.PNG
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112 KB
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22:17, 11 March 2018
Equation 789 10 jjr115.PNG
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2 KB
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22:15, 11 March 2018
Equation 456 jjr115.PNG
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3 KB
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22:14, 11 March 2018
1D lattice jjr115.PNG
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8 KB
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22:14, 11 March 2018
Equation 2 3 jjr115.PNG
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1 KB
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18:26, 8 March 2018
MgO MD calc 300K.mp4
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3.47 MB
1
18:24, 8 March 2018
MgO supracell cell jjr115.PNG
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112 KB
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18:24, 8 March 2018
MgO Primitive cell jjr115.PNG
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59 KB
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17:30, 4 March 2018
MgO conventional unit cell jjr115.PNG
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186 KB
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14:32, 27 February 2018
TRIAL 4 EXTENSION OPTIMISATION TO A MINIMUM FROZEN TRANSITION STATE JJR115.LOG
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1.07 MB
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14:31, 27 February 2018
EXTENSION UNFROZEN OPTIMISATION PM6 TO TRANSITION STATE JJR115.LOG
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810 KB
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14:31, 27 February 2018
EXTENSION PM6 OPTIMISATION OF reactant JJR115.LOG
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1.12 MB
1
14:31, 27 February 2018
EXTENSION PM6 OPTIMISATION OF PRODUCT JJR115 CORRECT.LOG
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866 KB
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14:30, 27 February 2018
EXTENSION OPT TO A MINIMUM FROZEN TRANSITION STATE JJR115.LOG
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1.62 MB
1
14:29, 27 February 2018
EXTENSION IRC CALC ON TRANSITION STATE PM6 JJR115.LOG
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2.52 MB
1
14:29, 27 February 2018
EXTENSION B3LYP OPTIMISATION OF reactant JJR115.LOG
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42 KB
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14:20, 27 February 2018
Reaction scheme extension jjr115.PNG
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23 KB
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14:01, 27 February 2018
Thermo data ex 3 jjr115.png
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64 KB
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10:37, 27 February 2018
Screen Shot 2018-02-27 at 10.37.16 jjr115.png
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38 KB
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10:03, 27 February 2018
Screen Shot 2018-02-27 at 09.58.59 jjr115.png
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34 KB
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19:18, 26 February 2018
EXTENSION B3LYP OPTIMISATION OF PRODUCT JJR115.LOG
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42 KB
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19:02, 26 February 2018
Animation extension jjr115.gif
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1.87 MB
1
18:37, 26 February 2018
CHELOTROPIC UNFROZEN TRANSITION STATE PM6 OPTIMISATION EX 3 JJR115.LOG
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1.05 MB
1
18:37, 26 February 2018
CHELOTROPIC TRANSITION STATE IRC CALCULATION EX 3 JJR115.LOG
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1.73 MB
1
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