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11:3611:36, 29 March 2017 Energy Barrier for Outer-sphere Electron Transfer Processes (hist | edit) [2,145 bytes] 10.0.7.14 (talk) (New page: go back to Main Page, Chemistry & More)

10:4510:45, 21 February 2017 Microkinetic model (hist | edit) [3,094 bytes] 10.0.7.25 (talk) (New page: go back to Main Page, Group Pages, Núria López and Group =Preparing the input=) originally created as "Microkinetic model in Maple"

13:0913:09, 10 February 2017 Version-6.py (hist | edit) [3,738 bytes] 10.0.7.15 (talk) (New page: ==CODE== #!/usr/bin/env python import operator import csv import subprocess dict_l = {'1312' : 'HOCH2', '1300' : 'CH3', '1212' : 'HOCH', '1211' : 'OCH2', '1200' : 'CH2', '1112...)

11:1311:13, 23 January 2017 Enter (hist | edit) [1,476 bytes] 10.0.7.15 (talk) (New page: Dear all, I wrote two line commands to get into the calculation directories quickly! 1 Please add these two lines in your ~/.bashrc file in tekla2 myfunction() { cd $(qstat -j "$1" ...)

11:1411:14, 10 January 2017 Useful stuff (hist | edit) [281 bytes] 10.1.1.64 (talk) (New page: [http://ibond.chem.tsinghua.edu.cn/ iBonD] A user-friendly internet-based databank of heterolytic (pKa) and homolytic (BDE) bond dissociation energies, established by the bond energy team ...)

17:0217:02, 8 July 2016 Vtotav.py (hist | edit) [2,356 bytes] 10.0.7.15 (talk) (New page: #!/usr/bin/env python """ A script which averages a CHGCAR or LOCPOT file in one direction to make a 1D curve. User must specify filename and direction on command line. Depends on ase """ ...)

07:3607:36, 23 May 2016 Spain (hist | edit) [122 bytes] 10.1.1.64 (talk) (New page: ''' Madrid ''' 23 must-see in Madrid [http://www.theintrepidguide.com/2016/05/08/23-beautiful-must-see-places-in-madrid/])
07:3307:33, 23 May 2016 Barcelona (hist | edit) [116 bytes] 10.1.1.64 (talk) (New page: [http://www.theintrepidguide.com/2016/05/14/travel-hacking-13-free-things-barcelona/ FREE THINGS TO DO IN BARCELONA])

09:3409:34, 12 May 2016 Holdtorun.awk (hist | edit) [783 bytes] 10.0.7.14 (talk) (New page: go back to Main_Page, Computational Resources, Clusters, Local Clusters, Kimik2, QUEUES for FELIU MASERAS group ----)
09:3309:33, 12 May 2016 Holdtorun (hist | edit) [290 bytes] 10.0.7.14 (talk) (New page: go back to Main_Page, Computational Resources, Clusters, Local Clusters, Kimik2, QUEUES for FELIU MASERAS group ----)
09:3209:32, 12 May 2016 Hold2run (hist | edit) [186 bytes] 10.0.7.14 (talk) (New page: while true; do holdtorun; sleep 600; done)

09:5009:50, 23 March 2016 Dire2cart.py (hist | edit) [547 bytes] 10.0.7.15 (talk) (New page: #!/usr/bin/env python # -*- coding: utf-8 -*- #Convert direct coordinates to cartesian Writen By Qiang import subprocess subprocess.call('rm POSCAR_C -f', shell = True) file_read = open...)

10:5510:55, 23 April 2014 XRQTC annual meeting (hist | edit) [657 bytes] 10.1.1.64 (talk) (New page: '''2014''' '''Conference dates''' 26 and 27 June, 2014 '''Conference site''' Institut de Quimica Avançada de Catalunya (IQAC), CSIC, c/ Jordi Girona 18-26, Barcelona, Spain '''Regist...)

12:0112:01, 7 April 2014 Policy on Business Travels (conferences, etc.) (hist | edit) [5,875 bytes] 10.0.7.16 (talk) (New page: =Policy on Business Travels (conferences, etc.)= NOTE by Sergey, 2014.04.07: I'll write it after lunch :))

08:5208:52, 4 April 2014 Delta de l'Ebre (hist | edit) [3,285 bytes] 10.0.7.14 (talk) (New page: go back to Main Page, Miscellanius and funny staff, Tarragona and Catalonia)

16:1916:19, 26 March 2014 MM3 embedded to ONIOM (hist | edit) [2,563 bytes] 10.0.7.31 (talk) (New page: go back to Main Page, Group Pages)

14:5414:54, 20 November 2013 Input.xyz (hist | edit) [879 bytes] 10.0.7.14 (talk) (New page: ---- 14 E= -395.551958067 C -1.470748 1.412163 -0.000133 C -0.144159 0.997995 -0.000309 C 0.146242 -0.367112 -0.000151 C -0.882149 -1.308853 0.000159 C -2.203158 -0.881583 0.000357 C -2....)

11:5711:57, 10 October 2013 RDF (hist | edit) [14,852 bytes] 10.0.7.7 (talk) (New page: * Input 640x480px) originally created as "RDF.tgz"

15:4915:49, 5 September 2013 Tips for (TS) optimization (hist | edit) [3,082 bytes] 10.0.7.32 (talk) (New page: The tips only work in Gaussian 03/09 = Internal Coordinates = keywords "nosymm" and "cartesian" may help you to avoid the horrible "error in internal coordinates" Also, you can go on ces...)

16:2416:24, 11 January 2013 Install HP MFP M475dw (hist | edit) [1,276 bytes] 10.0.7.14 (talk) (New page: '''AND HERE ARE MARTIN'S MORE DETAILED INSTRUCTIONS ON THE MACHINE AND ON HOW TO INSTALL THE PRINTER''' '''CAPABILITIES:''' → Print capabilities: -monochrome/color print -single/dou...)

16:1616:16, 16 November 2012 How to Change the size of a window in Ubuntu 12.04 (hist | edit) [470 bytes] 10.0.7.14 (talk) (New page: go back to Main Page, Computational Resources, Information & Help, Chemistry & More, Linux & Unix Maybe some of you have found a little bit complicated to change the s...)

10:5410:54, 23 October 2012 VdW forces (hist | edit) [571 bytes] 10.0.7.27 (talk) (New page: == TRICKS: VDW forces == To include vdW interactions in a calculation with VASP, simply add this tag to your INCAR file: '''LVDW = .TRUE.''' The vdW's contribution to th...)

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