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• 17:38, 15 November 2018 Admin talk contribs protected Education, Conferences and Postdocs (Check protection [edit=sysop:move=sysop]) (hist)
• 17:36, 15 November 2018 Admin talk contribs removed protection from Miscellaneous (hist)
• 17:35, 15 November 2018 Admin talk contribs protected Miscellaneous (Test protection [edit=autoconfirmed:move=autoconfirmed]) (hist)
• 17:32, 15 November 2018 Admin talk contribs protected Miscellaneous ([edit=sysop:move=sysop]) (hist)
• 17:30, 15 November 2018 Admin talk contribs removed protection from Miscellaneous (hist)
• 17:29, 15 November 2018 Admin talk contribs protected Miscellaneous ([edit=sysop:move=sysop] [cascading]) (hist)
• 17:27, 15 November 2018 Admin talk contribs protected Miscellaneous (Private section [edit=autoconfirmed:move=autoconfirmed]) (hist)
• 17:23, 15 November 2018 Admin talk contribs protected Miscellaneous ([edit=autoconfirmed]) (hist)
• 11:55, 12 November 2018 Fmaseras talk contribs uploaded File:Manuscript.pdf (pre-print in Inorg Chem)
• 11:24, 8 November 2018 Qli talk contribs uploaded File:Xps.tgz (Updated xps.py script for generating the POSCAR for xps calculations. This version can be used both in python 2.4(in tekla) and python 2.6 or higher in our desktop. )
• 09:35, 25 October 2018 Admin2 talk contribs uploaded File:Wcms.1372.pdf (Review on Microkinetic Modeling for Homogeneous Catalysis)
• 11:08, 14 September 2018 Spgarcia talk contribs uploaded File:Putontop.tgz (Script to create not-clean surfaces with VASP. V0.1)
• 13:31, 3 August 2018 Rperez talk contribs moved page Usefull papers to Useful papers (Typo in the name)
• 13:25, 3 August 2018 Rperez talk contribs uploaded File:Maseras Besora Review.pdf (Review on Homogeneous microkinetic modeling by Maseras F. and Besora M.)
• 12:11, 3 August 2018 Amudarra talk contribs uploaded File:Chem201802586-sup-0001-misc information.pdf
• 12:01, 3 August 2018 Amudarra talk contribs uploaded File:Solvation energy theory.pdf
• 11:55, 3 August 2018 Eliminame talk contribs uploaded File:Calculating Total Cooling Reqs Data Center.pdf
• 11:50, 3 July 2018 Bob talk contribs uploaded File:Vmdrc.tgz (vmd startup file)
• 11:22, 16 May 2018 Qli talk contribs uploaded File:Jmolrun.jpg (Steps to visualize the vibrations with Jmol.)
• 11:19, 16 May 2018 Qli talk contribs uploaded File:Jmol1.png (The interface to download Jmol package.)
• 10:39, 27 April 2018 Qli talk contribs uploaded File:Xps.png (An example to use the xps.py script to get the POSCAR)
• 10:35, 27 April 2018 Qli talk contribs uploaded File:Xps.tgz (A handy python script to generate POSCAR for xps calculations)
• 10:28, 26 April 2018 Qli talk contribs uploaded File:Workplot nathan.tgz (A workfunction visualization python script from Nathan. )
• 10:19, 26 April 2018 Qli talk contribs uploaded File:Workplot.tgz (A handy Python script to view the workfunction plots.)
• 14:38, 25 April 2018 Tccguest talk contribs uploaded File:Mecpy pruebas.tgz (scripts to run MECP calculations in g16 and g09 using the mecpy script)
• 09:59, 26 March 2018 Bob talk contribs uploaded File:QE Beamer.pdf (This is a small introduction to Quantum Espresso made by Bob)
• 11:35, 12 March 2018 Qli talk contribs uploaded File:Dire2cart.tgz (A python script to convert direct coordinates to Cartesian)
• 16:16, 11 March 2018 Qli talk contribs uploaded File:Example hse band.tgz (Si PBE and HSE-Band calculations and the results from python script.)
• 15:31, 11 March 2018 Qli talk contribs uploaded File:Entropy.tar.tgz (A python script to calculate the entropy under specific temperature. This script will also calculate zero-point energy as a byproduct.)
• 15:28, 11 March 2018 Qli talk contribs uploaded File:Dos compare.tgz ( python dos_compare.py dos1.dat dos2.dat 10 10 means you want to compare the two dos from range [-10 eV, 10 eV])
• 15:26, 11 March 2018 Qli talk contribs uploaded File:Dcenter.tgz (A python script to calculate d band center. You can also use it to calculate s band center, p band center, and f band center.)
• 15:25, 11 March 2018 Qli talk contribs uploaded File:Dos extract v4.tgz (A python script to extract specific atoms, specific orbitals dos information.)
• 15:23, 11 March 2018 Qli talk contribs uploaded File:Hseband.tgz (A python script to extract the HSE-band data for visualization. You must put KPOINS_band and k_add file together with the calculation folder.)
• 15:21, 11 March 2018 Qli talk contribs uploaded File:Hsekpoints.tgz (A python script to generate KPOINTS for HSE band calculations. It needs two file to be read: IBZKPT and KPOINTS_band KPOINTS_band is the line model KPOINTS in standard PBE calculations.)
• 15:19, 11 March 2018 Qli talk contribs uploaded File:Pbeband.tgz (A python script to extract the band data from standard PBE calculations for visualization. )
• 15:17, 11 March 2018 Qli talk contribs uploaded File:Pbekpoints.tgz (A python script to generate all kpoints coordinates from the line model KPOINTS)
• 14:21, 9 February 2018 Qli talk contribs uploaded File:Dos extract.tar.tgz (A script to extract the specific orbitals of specific atoms based on user's demand. )
• 08:40, 29 November 2017 Núria V talk contribs uploaded File:VADEMECUM PhD URV.pdf
• 09:15, 2 October 2017 Qli talk contribs uploaded File:Entropy.tar.tgz (Calculate vibration contributed entropy from frequency calculations )
• 10:56, 31 August 2017 Qli talk contribs uploaded File:Get mag.tgz
• 12:54, 23 June 2017 Mgarciar talk contribs uploaded File:Vasp mgcm guide.pdf (Quick guide that explains how to run a calculation using VASP-MGCM (modified version of VASP to perform calculations of solvated systems) )
• 09:17, 23 June 2017 Mgarciar talk contribs uploaded File:Vasp mgcm guide.pdf (Quick guide that explains how to run a calculation using VASP-MGCM (modified version of VASP to perform calculations of solvated systems))
• 11:37, 30 May 2017 Mgarciar talk contribs uploaded File:Mep vmd.pdf (This document describes how to generate the molecular electrostatic potential (MEP) from a VASP calculation, and how to plot it on a charge density isosurface with VMD.)
• 14:30, 25 May 2017 Núria V talk contribs uploaded File:ICIQ institutional repository tutorial.pdf
• 14:28, 25 May 2017 Núria V talk contribs uploaded File:Embargo periods 2016.pdf
• 13:16, 21 February 2017 Núria V talk contribs uploaded File:PGRAL-001 Settlement of expenses ENG rev07 v2017.pdf
• 12:58, 21 February 2017 Núria V talk contribs uploaded File:Scan-tickets.jpg
• 12:56, 21 February 2017 Núria V talk contribs uploaded File:Scan-visa.jpg
• 12:54, 21 February 2017 Núria V talk contribs uploaded File:Scan-bitllet-tren1.jpg
• 15:10, 10 February 2017 QiangLi talk contribs uploaded File:Version-6.tgz