Núria López and Group: Difference between revisions
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*How to make easily a Nudged Elastic Band Method ([[NEB]]). | *How to make easily a Nudged Elastic Band Method ([[NEB]]). | ||
*How to 1. find the transition state using ''Improved Dimer Method (IDM) | *How to 1. find the transition state using ''Improved Dimer Method'' (IDM) and 2. sample the path with ''Intrinsic Reaction Coordinate'' (IRC) [http://aliga.iciq.es/wiki/index.php/Image:2011-03-30-IDM-IRC.pdf [pdf]] [http://aliga.iciq.es/wiki/index.php/Image:2011-03-30-IDM-IRC.tgz [ppt]] | ||
*How to perform ''DFT + U'' calculations in ''VASP'' | *How to perform ''[[DFT + U]]'' calculations in ''VASP'' | ||
*How to do [[Molecular Dynamics with VASP]] | *How to do [[Molecular Dynamics with VASP]] | ||
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=Useful Readings= | =Useful Readings= | ||
''' List of very useful papers ''' | |||
* Fundamentals of Plane Wave calculations: [http://prola.aps.org/abstract/RMP/v64/i4/p1045_1 ] | |||
[http:// | |||
* Test on functionals: [http://prola.aps.org/abstract/PRB/v59/i11/p7413_1] | |||
[http:// | |||
* CI-NEB: | |||
* d-band model: [http://prola.aps.org/abstract/PRL/v76/i12/p2141_1] | |||
[http:// | |||
* Ab initio thermodynamics: [http://prl.aps.org/abstract/PRL/v84/i16/p3650_1] [http://sfx.urv.cat/urv/cgi/core/sfxresolver.cgi?tmp_ctx_svc_id=1&tmp_ctx_obj_id=1&service_id=1000000000000460&request_id=624284&rft.year=2003&rft.volume=118&rft.issue=24&rft.spage=11179] [http://prb.aps.org/abstract/PRB/v67/i8/e085410] | |||
[http:// | |||
* Universality and related concepts: [http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WHJ-4C4BK02-2&_user=1517337&_coverDate=05%2F15%2F2004&_alid=685117810&_rdoc=8&_fmt=full&_orig=search&_cdi=6852&_sort=d&_docanchor=&view=c&_ct=29&_acct=C000053456&_version=1&_urlVersion=0&_userid=1517337&md5=18bed248f00f637918096b4132a79e66] [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000099000001016105000001&idtype=cvips] [http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2001/123/i34/pdf/ja010963d.pdf] | |||
* Linear-scaling relationships: [http://prl.aps.org/abstract/PRL/v99/i1/e016105] [http://www3.interscience.wiley.com/journal/119163499/abstract] | |||
* Bronsted-Evans-Polanyi relationships: [http://www.sciencedirect.com/science/article/pii/S0021951704001010] | |||
* | * Sabatier contour plots: [http://www3.interscience.wiley.com/journal/119230116/abstract] | ||
*[ | * Bayesian: [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000095000021216401000001&idtype=cvips] | ||
* | * Concepts of Modern Catalysis And Kinetics: [http://www.catalysis.nl/kica/] | ||
* [ | * Computational scaling [http://aliga.iciq.es/wiki/index.php/Image:Computational_scaling.pdf] | ||
''' Procedures ''' | |||
* [[Creating a booklet]] | |||
* Painting excel cells according to their values [http://aliga.iciq.es/wiki/index.php/Image:Gerard.pdf] | |||
=Social Media= | |||
* [[Photos (people, cluster etc)]] | |||
* ERC website [http://bio2chem-d.iciq.es/] | |||
* ERC facebook [https://www.facebook.com/pages/Bio2chem-d/491375377539886] | |||
* Twitter @TheorHetCatICIQ | |||
Revision as of 14:00, 22 July 2015
go back to Main Page, Group Pages
Administrative Guidelines
Policy on Business Travels (conferences, etc.)
Setting up a calculation with VASP
Procedures
- How to find the lattice parameter of a bulk solid and how to do the Birch-Murnaghan fitting
- How to do a conformational search.
- How to simulate adsorption processes.
- How to construct a Surface from a Bulk with Materials Studio: bulk-surface
- How to make easily a Nudged Elastic Band Method (NEB).
- How to 1. find the transition state using Improved Dimer Method (IDM) and 2. sample the path with Intrinsic Reaction Coordinate (IRC) [pdf] [ppt]
- How to perform DFT + U calculations in VASP
- How to do Molecular Dynamics with VASP
Physical Properties
- Cohesive Energies:
Cohesive Energies data in a pdf document: [1]
- Platinum Group Metals properties
Lots of data on metals and alloys: [2] [3]
- Crystal structures:
Wyckoff's Crystal Structures, vol. 1 [4]
Crystal Lattice-structures: [5]
American Mineralogist Crystal Structure Database: [6]
Crystal lattice prototypes [7]
Rutile related structures
- Own database on Crystal structures:
Calculated Cell parameters for some transition and noble metals.
Calculated Cell parameters rutile-anatase for some rutile and anatase structures.
Tools
- MatWeb Conversions
A useful unit converter: [8]
- Energy Conversion
Add it to your bookmarks!: [9]
- SciHub
To «read» those papers to which we have no access: [10]
It currently works only when accessed via a Russian-based proxy server, otherwise you'll see "temporarily closed. download archived papers at libgen.org" message
- Electronic book database
To download technical books and print them for your personal use: [11]
Useful Readings
List of very useful papers
- Fundamentals of Plane Wave calculations: [12]
- Test on functionals: [13]
- CI-NEB:
- d-band model: [14]
- Bronsted-Evans-Polanyi relationships: [23]
- Sabatier contour plots: [24]
- Bayesian: [25]
- Concepts of Modern Catalysis And Kinetics: [26]
- Computational scaling [27]
Procedures
- Painting excel cells according to their values [28]
Social Media
- ERC website [29]
- ERC facebook [30]
- Twitter @TheorHetCatICIQ