User contributions for Mjbear

19:5019:50, 22 January 2013 diff hist +2,483 N Talk:Mod:3080ecm10mod3 Created page with "'''Introduction''' Very good introduction. '''Cope rearrangement''' All conformers were successfully identified with a short discussion about their relative energy. But you co..." current
19:4519:45, 22 January 2013 diff hist +1,550 N Talk:Mod:seaunicorn13 Created page with "'''Introduction''' Absent. '''Cope rearrangement''' Some conformers were successfully identified - although not all of them. Any comment about their relative energy? Be carefu..." current
19:4319:43, 22 January 2013 diff hist +1,678 N Talk:Mod:ll4012 Created page with "'''Introduction''' Short general introduction. Be careful: Gaussview is a software that allows you to visualize the molecules, the molecular orbitals for example and to interact..." current
19:4119:41, 22 January 2013 diff hist +1,604 N Talk:Mod:maw210 Created page with "'''Introduction''' Short general introduction. Be careful: Gaussview is a software that allows you to visualize the molecules, the molecular orbitals for example and to interact..." current
19:3819:38, 22 January 2013 diff hist −35 Talk:Mod:SSYL Computational Labs - Module 3 No edit summary current
19:3719:37, 22 January 2013 diff hist +730 N Talk:Mod:SSYL Computational Labs - Module 3 Created page with "'''Introduction''' Very short general introduction. '''Cope rearrangement''' Good introduction for this exercise. Some of the conformers were successfully identified with a sh..."
19:3519:35, 22 January 2013 diff hist +1,231 N Talk:Mod:aw Created page with "'''Introduction''' Absent. '''Cope rearrangement''' All conformers were successfully identified. Any comment about their relative energy? Be careful: “there are no negative ..."
19:3219:32, 22 January 2013 diff hist +1,445 N Talk:Mod:ll4310 2 Created page with "'''Introduction''' Short general introduction. '''Cope rearrangement''' Good introduction for the Cope rearrangement exercise. All conformers were successfully identified. Good..."
19:2919:29, 22 January 2013 diff hist +861 N Talk:Mod:ahl10mod3 Created page with "'''Introduction''' Good introduction. Be careful: Gaussview is a software that allows you to visualize the molecules, the molecular orbitals for example and to interact with Gau..." current
19:2619:26, 22 January 2013 diff hist +1,534 N Talk:Mod:slau1991 Created page with "'''Introduction''' Original introduction! In this tutorial, you are using HF and DFT which are quantum mechanics methods – to be able to describe breaking/forming bonds - and n..." current
19:1919:19, 22 January 2013 diff hist +1,490 N Talk:Mod:am4011 Created page with "'''Introduction''' Good general introduction. Be careful: Gaussview is a software that allows you to visualize the molecules, the molecular orbitals for example and to interact w..." current
19:1719:17, 22 January 2013 diff hist +1,085 N Talk:MOD:ACHUNTUN Created page with "'''Introduction''' No general introduction. '''Cope rearrangement''' Good introduction for the Cope rearrangement exercise. Some conformers were successfully identified – al..." current
19:1419:14, 22 January 2013 diff hist +1,054 N Talk:Mod:littleliana3 Created page with "'''Introduction''' No general introduction. '''Cope rearrangement''' Some conformers were successfully identified. Why did you check there were no imaginary frequency? What do..." current
19:1119:11, 22 January 2013 diff hist +997 N Talk:Km1710 Created page with "'''Introduction''' Very good general introduction. '''Cope rearrangement''' Some conformers were successfully identified. Good discussion about their relative energy. Frequency..."
14:5014:50, 22 January 2013 diff hist +24 Talk:Mod:catherinelu2 No edit summary current
14:5014:50, 22 January 2013 diff hist +1,565 N Talk:Mod:catherinelu2 Created page with "'''Introduction''' Very short general introduction. Be careful: Gaussview is a software that allows you to visualize the molecules, the molecular orbitals for example and to inte..."
14:4614:46, 22 January 2013 diff hist +843 N Talk:Mod:XYZ12347 Created page with "'''Introduction''' Absent. '''Cope rearrangement''' Some conformers successfully identified - although not all of them. It is good to try discussing their relative energy but a..." current
14:3914:39, 22 January 2013 diff hist +1,466 N Talk:Mod:dk27102 Created page with "'''Introduction''' No general introduction. '''Cope rearrangement''' All conformers were successfully identified. Short discussion about their relative energy. Frequency calcul..."
14:3314:33, 22 January 2013 diff hist +1,744 N Talk:Mod:ialrirpl Created page with "'''Introduction''' Missing. '''Cope rearrangement''' Some conformers successfully identified - although not all of them. What can you say about their relative energy? Why do a..." current
14:2614:26, 22 January 2013 diff hist +703 N Talk:Mod3:DL2310 Created page with "'''Introduction''' Good general introduction. '''Cope rearrangement''' Some conformers successfully identified - although not all of them. Good discussion about their relative ..."

13:4913:49, 13 December 2012 diff hist +2,296 N Talk:Mod:jh2810 Created page with " '''Introduction''' Absent '''Cope rearrangement''' All conformers identified. Good discussion about their relative energy but you should not only consider the steric effect..." current

13:2313:23, 27 November 2012 diff hist +1,071 N Talk:Mod:30706 Created page with "'''Introduction''' absent '''Cope rearrangement''' Some conformers optimised - not all of them. “There are no imaginary (negative) frequencies in this molecule which confirm..." current
13:2213:22, 27 November 2012 diff hist +1,185 N Talk:Mod:3GPPHYS Created page with "'''Introduction''' Good introduction. '''Cope rearrangement''' Some conformers optimised - not all of them. Good discussion about their relative energy. Good interpretation of ..." current
13:2113:21, 27 November 2012 diff hist +1,511 N Talk:Mod:WMX2012molecule3 Created page with "'''Introduction''' absent '''Cope rearrangement''' Some conformers identified - not all of them. Good discussion about their relative energy. Too many figures/tables/screenshot..." current
13:2013:20, 27 November 2012 diff hist +988 N Talk:Mod:abcmod3 Created page with " '''Introduction''' Very good introduction '''Cope rearrangement''' All the conformers are optimised. Good discussion about their relative energy and good idea to re-optimise s..." current
13:1913:19, 27 November 2012 diff hist +1,200 N Talk:Xiaojie102820 Created page with " '''Introduction''' short introduction - could be more developed. '''Cope rearrangement''' Some conformers optimised - not all of them. But about their relative stability: One ..." current
13:1713:17, 27 November 2012 diff hist +2,960 N Talk:Ss2310:Module 3 Created page with " '''Introduction''' short introduction - could be more developed. '''Cope rearrangement''' Some conformers optimised - not all of them. Good discussion about their relative ene..." current
13:1613:16, 27 November 2012 diff hist +1,868 N Talk:Mod:cr810module3 Created page with " '''Introduction''' short introduction - could be more developed. '''Cope rearrangement''' Some conformers identified - not all of them. Good discussion about their relative en..." current
13:1513:15, 27 November 2012 diff hist +1,537 N Talk:Mod:stanleyphys Created page with " '''Introduction''' Short introduction. You could have also introduce the lab exercises in a more general way: use of computational chemistry to understand chemical reactivity. ..." current
13:1213:12, 27 November 2012 diff hist +1,669 N Talk:Mod:takasugi Created page with " '''Introduction''' absent '''Cope rearrangement''' Several conformers optimised - not all of them. A table may have summarized better these results. Good discussion about thei..." current
13:1113:11, 27 November 2012 diff hist +1,674 N Talk:Mod:323 Created page with " '''Introduction''' too short '''Cope rearrangement''' Several conformers optimised. Good discussion about their relative energy. Too many figures: the only information that yo..." current
13:1013:10, 27 November 2012 diff hist +1,330 N Talk:Mod:ts3210m3 Created page with " '''Introduction''' Short introduction. '''Cope rearrangement''' Some conformers optimised (not all of them). Be careful: A structure that has one imaginary frequency does not ..." current
13:0913:09, 27 November 2012 diff hist +1,060 N Talk:Mod:TS0606 Created page with "'''Introduction''' absent '''Cope rearrangement''' Some conformers optimised but not all of them. Good discussion about their relative energy. Be careful: you can not compare e..." current
13:0713:07, 27 November 2012 diff hist +996 N Talk:Mod:FSPhysical Created page with " '''Introduction''' absent '''Cope rearrangement''' Some conformers identified but not all of them. Good discussion about their relative energy. Be careful: you can not compare..." current
13:0413:04, 27 November 2012 diff hist +1,055 N Talk:Mod:JONS007 Created page with "'''Introduction''' Good introduction. '''Cope rearrangement''' Some conformers identified but not all of them. Good discussion about their relative energy: good idea to show th..." current
13:0313:03, 27 November 2012 diff hist +1,149 N Talk:Mod:civi710 Created page with " '''Introduction''' Good introduction. '''Cope rearrangement''' Some conformers optimised but not all of them. Good discussion about their relative energy. Good understanding a..." current
13:0213:02, 27 November 2012 diff hist +1,671 N Talk:MOD:3VHW10 Created page with " '''Introduction''' No general introduction but good introduction to the Cope rearrangement exercise. '''Cope rearrangement''' Some of the conformers are optimised but not all ..." current
13:0013:00, 27 November 2012 diff hist +2,381 N Talk:Mod:jt2010Mod3 Created page with " '''Introduction''' absent '''Cope rearrangement''' Some conformers identified. What do you mean by ‘true values’? Be careful: the values in the Appendix were obtained from..." current
12:5912:59, 27 November 2012 diff hist +1,544 N Talk:Mod:nht10mod3 Created page with " '''Introduction''' absent '''Cope rearrangement''' Some conformers optimised. Why do you mean by “the point group of 1,5 Hexadiene with "anti" linkage was found to be Ci/C1..." current
12:5812:58, 27 November 2012 diff hist +1,347 N Talk:Mod:rr12102 Created page with " '''Introduction''' Short introduction. Be careful, a transition state is a maximum on the potential energy surface if there is only one dimension. In a multi-dimension PES, a tr..." current
12:5612:56, 27 November 2012 diff hist +1,459 N Talk:Mod:XYZ2889 Created page with " '''Introduction''' absent '''Cope rearrangement''' Too many figures: Choose only the most important ones, the ones that you need to illustrate/ explain important points. Ask y..." current
12:5512:55, 27 November 2012 diff hist +1,446 N Talk:Mod:adt103 Created page with " '''Introduction''' No general introduction for the two exercises but good introduction to the Cope rearrangement. '''Cope rearrangement''' Most of the conformers correctly opt..." current
12:5312:53, 27 November 2012 diff hist +23 Talk:Mod3:610phy No edit summary current
12:5212:52, 27 November 2012 diff hist +1,157 N Talk:MOD:Niyi Created page with "'''Introduction''' This could have been developed a bit. What is the point of locating transition states? Is the computation useful to compare with experiments? What are the comp..." current
12:5012:50, 27 November 2012 diff hist +2,084 N Talk:Mod3:610phy Created page with " Introduction Good introduction but some technical details such as energy derivatives and force constants could have been put in a ‘Computational methods’ section rather than..."

12:5712:57, 22 November 2012 diff hist −62 Resgrp:comp-photo →Computing Resources

14:4914:49, 19 September 2012 diff hist +99 Resgrp:comp-photo-gaussian →building gdv current

16:1616:16, 23 May 2012 diff hist +328 N Talk:Mod:pdg08mod3 Created page with " <span lang="EN-US" style="font-size:11.0pt;font-family:"Helvetica Neue"; mso-ansi-language:EN-US">Cope: What you have is actually not bad – a good introduction, resu..." current
16:1316:13, 23 May 2012 diff hist +3,162 N Talk:Mod:A monkey, a panda and a leprechaun walk into a bar... Created page with " Cope: Good introduction and initial explanation of the conformational search. A good description of the difference between basis sets too, although you don’t mention here that..." current

17:2617:26, 20 May 2012 diff hist +2,141 N Talk:Mod3GL1990 Created page with " Cope: Introduction is a little short but to the point. Initial conformational search all looks good, but you’re a little vague on reasons why the gauche 3 might be lowest in e..." current

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20 May 2012