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- 22:25, 18 March 2021 diff hist +73 Electronic properties of isolated molecules
- 22:23, 18 March 2021 diff hist +76 Solution LAB2 guanine 3
- 22:21, 18 March 2021 diff hist +53 Solution LAB2 guanine 3
- 22:18, 18 March 2021 diff hist +173 N Solution LAB2 guanine 3 Created page with "* Back to the previous page: Electronic properties of isolated molecules#Exercise3 When dealing with cation pay attention to tot_charge nspin tot_magnetization"
- 22:17, 18 March 2021 diff hist +37 Electronic properties of isolated molecules →Exercise3
- 22:16, 18 March 2021 diff hist +394 Electronic properties of isolated molecules
- 19:21, 18 March 2021 diff hist +64 Solution LAB2 guanine 2 →Step 4
- 19:20, 18 March 2021 diff hist +46 Solution LAB2 guanine 2 →Step 4
- 19:19, 18 March 2021 diff hist +107 Solution LAB2 guanine 2 →Step 4
- 19:18, 18 March 2021 diff hist +118 Solution LAB2 guanine 2 →Step 3
- 19:10, 18 March 2021 diff hist +308 Solution LAB2 guanine 2 →Step 3
- 19:08, 18 March 2021 diff hist +89 Solution LAB2 guanine 2 →Step 2
- 17:41, 18 March 2021 diff hist 0 File:Average v.png Daniele Varsano uploaded a new version of File:Average v.png current
- 17:37, 18 March 2021 diff hist +25 Solution LAB2 guanine 2 →Step 3
- 17:35, 18 March 2021 diff hist -11 Solution LAB2 guanine 2 →Step 3
- 17:33, 18 March 2021 diff hist +11 Solution LAB2 guanine 2 →Step 3
- 17:31, 18 March 2021 diff hist +28 N File:Average v.png
- 17:11, 18 March 2021 diff hist 0 File:Mt.png Daniele Varsano uploaded a new version of File:Mt.png current
- 17:10, 18 March 2021 diff hist +1 Solution LAB2 guanine 2 →Step 4
- 17:10, 18 March 2021 diff hist -8 Solution LAB2 guanine 2 →Step 4
- 17:10, 18 March 2021 diff hist +24 Solution LAB2 guanine 2 →Step 4 Tag: Visual edit
- 17:09, 18 March 2021 diff hist +13 N File:Mt.png
- 17:03, 18 March 2021 diff hist -4 Solution LAB2 guanine 2 →Step 4
- 17:03, 18 March 2021 diff hist -3 Solution LAB2 guanine 2 →Step 4
- 17:03, 18 March 2021 diff hist +406 Solution LAB2 guanine 2 →Step 4
- 17:00, 18 March 2021 diff hist +445 Solution LAB2 guanine 2
- 16:52, 18 March 2021 diff hist +1 Solution LAB2 guanine 2 →Step 2
- 16:52, 18 March 2021 diff hist +230 Solution LAB2 guanine 2 →Step 2
- 16:50, 18 March 2021 diff hist -1 Electronic properties of isolated molecules →Exercise2
- 16:37, 18 March 2021 diff hist +1 Solution LAB2 guanine 2 →Step 1
- 16:36, 18 March 2021 diff hist +105 Solution LAB2 guanine 2 →Step 1
- 16:35, 18 March 2021 diff hist +213 N Solution LAB2 guanine 2 Created page with "* Back to the previous page: Electronic properties of isolated molecules#Exercise2 ==Step 1== To calculate HOMO and LUMO level perform an scf and next an nscf calculatio..."
- 16:33, 18 March 2021 diff hist -33 Electronic properties of isolated molecules →Exercise2
- 16:29, 18 March 2021 diff hist +500 Electronic properties of isolated molecules →Exercises
- 16:27, 18 March 2021 diff hist -3 Electronic properties of isolated molecules →Exercise1
- 15:14, 18 March 2021 diff hist +76 Solution LAB2 guanine →Step 2
- 15:13, 18 March 2021 diff hist +503 Solution LAB2 guanine →Step 2
- 14:04, 18 March 2021 diff hist 0 Solution LAB2 guanine →Step 2
- 14:04, 18 March 2021 diff hist +94 Solution LAB2 guanine →Step 2
- 13:56, 18 March 2021 diff hist +455 Solution LAB2 guanine →Step 2
- 13:51, 18 March 2021 diff hist +109 Solution LAB2 guanine →Step 2
- 13:49, 18 March 2021 diff hist +139 Solution LAB2 guanine
- 13:48, 18 March 2021 diff hist +11 Solution LAB2 guanine
- 13:35, 18 March 2021 diff hist +18 Solution LAB2 guanine
- 13:28, 18 March 2021 diff hist +43 Solution LAB2 guanine
- 13:20, 18 March 2021 diff hist 0 Solution LAB2 guanine
- 13:20, 18 March 2021 diff hist +54 Solution LAB2 guanine
- 13:18, 18 March 2021 diff hist +127 Solution LAB2 guanine
- 13:16, 18 March 2021 diff hist +60 Solution LAB2 guanine
- 13:16, 18 March 2021 diff hist +19 Solution LAB2 guanine
- 13:13, 18 March 2021 diff hist +1 Solution LAB2 guanine
- 13:13, 18 March 2021 diff hist 0 Solution LAB2 guanine
- 13:13, 18 March 2021 diff hist +30 Solution LAB2 guanine
- 13:11, 18 March 2021 diff hist +58 Solution LAB2 guanine
- 13:10, 18 March 2021 diff hist +12 Solution LAB2 guanine
- 13:09, 18 March 2021 diff hist +1 Solution LAB2 guanine
- 13:09, 18 March 2021 diff hist +2 Solution LAB2 guanine
- 13:09, 18 March 2021 diff hist +144 Solution LAB2 guanine
- 13:05, 18 March 2021 diff hist +14 Solution LAB2 guanine
- 13:03, 18 March 2021 diff hist -1 Solution LAB2 guanine
- 13:03, 18 March 2021 diff hist +41 Solution LAB2 guanine
- 12:59, 18 March 2021 diff hist +109 N Solution LAB2 guanine Created page with "Once you have Avogadro installed, open it and let's use the molecular builder to visualise a Guanine molecule"
- 12:57, 18 March 2021 diff hist +38 Electronic properties of isolated molecules →Exercise1
- 12:55, 18 March 2021 diff hist 0 Electronic properties of isolated molecules →Exercise1
- 12:55, 18 March 2021 diff hist 0 Electronic properties of isolated molecules →Exercise1
- 12:55, 18 March 2021 diff hist +10 Electronic properties of isolated molecules →Exercise1
- 12:52, 18 March 2021 diff hist 0 N File:Guanine2.png current
- 12:51, 18 March 2021 diff hist 0 N File:Guanine1.png current
- 12:49, 18 March 2021 diff hist +56 Electronic properties of isolated molecules →Exercise1
- 12:37, 18 March 2021 diff hist -16 Electronic properties of isolated molecules
- 12:36, 18 March 2021 diff hist +4 Electronic properties of isolated molecules
- 12:35, 18 March 2021 diff hist +43 Electronic properties of isolated molecules
- 12:35, 18 March 2021 diff hist +24 Electronic properties of isolated molecules Tag: Visual edit: Switched
- 12:33, 18 March 2021 diff hist +340 N Electronic properties of isolated molecules Created page with " ===Exercise1=== '''Structural relaxation of the Guanine molecule''' *Use a molecular builder to find the initial molecular structure. (Avogadro) *Classical Force Field Rela..."
- 12:20, 18 March 2021 diff hist +1 Plotting and visualization tools →Avogadro
- 11:11, 18 March 2021 diff hist +49 LabQSM →Lecture 2: DFT simulations of Molecules
- 17:45, 16 December 2020 diff hist -5 Structural and electronic properties of semiconductors and metals →Exercise 9
- 15:28, 16 December 2020 diff hist +321 Non self-consistent calculations: Band structures and Density Of States →Examples and Exercises
- 11:36, 16 December 2020 diff hist +574 Solution LAB1 Al current
- 11:32, 16 December 2020 diff hist +16 Solution LAB1 Al
- 11:32, 16 December 2020 diff hist +113 Solution LAB1 Al
- 11:30, 16 December 2020 diff hist +26 N Solution LAB1 Al Created page with "thumb"
- 11:30, 16 December 2020 diff hist +14 N File:Al conv.png current
- 11:30, 16 December 2020 diff hist -3 Structural and electronic properties of semiconductors and metals →Exercise 9
- 11:29, 16 December 2020 diff hist +36 Structural and electronic properties of semiconductors and metals →Exercise 9
- 11:29, 16 December 2020 diff hist +96 Structural and electronic properties of semiconductors and metals →Exercise 9
- 11:28, 16 December 2020 diff hist +401 Structural and electronic properties of semiconductors and metals →Exercise 9
- 11:24, 16 December 2020 diff hist +14 Structural and electronic properties of semiconductors and metals →A metallic system: Aluminium
- 10:36, 16 December 2020 diff hist +60 Structural and electronic properties of semiconductors and metals →A metallic system: Aluminium
- 10:26, 16 December 2020 diff hist +64 Structural and electronic properties of semiconductors and metals →A metallic system: Aluminium
- 10:24, 16 December 2020 diff hist +508 Structural and electronic properties of semiconductors and metals →A metallic system: Aluminium
- 10:19, 16 December 2020 diff hist +94 Structural and electronic properties of semiconductors and metals Tag: Visual edit: Switched
- 10:19, 16 December 2020 diff hist +9 N File:Unnamed-4.jpg current
- 10:19, 16 December 2020 diff hist +8 N File:Unnamed-3.jpg current
- 15:20, 9 December 2020 diff hist +1 Structural and electronic properties of semiconductors and metals →Exercise 8
- 15:20, 9 December 2020 diff hist +117 Structural and electronic properties of semiconductors and metals →Structural Relaxation
- 14:43, 9 December 2020 diff hist +166 N Solution LAB1 relax Created page with "Results should look like: # ecut alat [Bohr] 40 6.4186936680 60 6.5707587960 80 6.62670408000 100 6.65135580000 120 6.65855306400" current
- 14:42, 9 December 2020 diff hist +36 Structural and electronic properties of semiconductors and metals →Exercise 7
- 14:38, 9 December 2020 diff hist +112 Structural and electronic properties of semiconductors and metals →Exercise 7
- 14:37, 9 December 2020 diff hist +3 Structural and electronic properties of semiconductors and metals →Exercise 7