Núria López and Group: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Group Pages]] | go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Group Pages]] | ||
*[[Photos (people, cluster etc)]] | *[[Photos (people, cluster etc)]] | ||
*'''MatWeb Conversions''' | *'''MatWeb Conversions''' | ||
A useful unit converter: | |||
http://www.matweb.com/tools/conversion.asp | |||
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How to construct a Surface from a Bulk with [[Materials Studio]]: [[Database bulk to surface builder | bulk-surface]] | How to construct a Surface from a Bulk with [[Materials Studio]]: [[Database bulk to surface builder | bulk-surface]] | ||
How 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)'' and 2. sample the path with ''Intrinsic Reaction Coordinate (IRC)'' | |||
:→ PDF slides ([[Image:2011-03-30-IDM-IRC.pdf|PDF]]) or compressed original PPT slides: ([[Image:2011-03-30-IDM-IRC.tgz|PPT(.tgz)]]) | |||
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[http://prb.aps.org/abstract/PRB/v67/i8/e085410] | [http://prb.aps.org/abstract/PRB/v67/i8/e085410] | ||
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] | 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://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] | [http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2001/123/i34/pdf/ja010963d.pdf] | ||
Revision as of 12:08, 31 May 2011
go back to Main Page, Computational Resources, Chemistry & More, Group Pages
- MatWeb Conversions
A useful unit converter:
http://www.matweb.com/tools/conversion.asp
- Cohesive Energies:
Cohesive Energies data in a pdf document: File:Cohesive Energies.pdf
- Platinum Group Metals properties
Lots of data on metals and alloys: [1] [2]
- Crystal structures:
Wyckoff's Crystal Structures, vol. 1 File:CrystalStructures Wyckoff vol1.pdf
Crystal Lattice-structures: http://cst-www.nrl.navy.mil/lattice/
American Mineralogist Crystal Structure Database: http://rruff.geo.arizona.edu/AMS/amcsd.php
Crystal lattice prototypes [3]
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.
- Procedures:
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 slides (File:2011-03-30-IDM-IRC.pdf) or compressed original PPT slides: (File:2011-03-30-IDM-IRC.tgz)
- List of very useful papers
Fundamentals of Plane Wave calculations: [4] Test on functionals: [5] CI-NEB: d-band model: [6]
Ab initio thermodynamics: [7] [8] [9]
Universality and related concepts: [10] [11] [12]
Linear-scaling relationships: [13] [14]
Bronsted-Evans-Polanyi relationships: []
Multidimensional analysis: [15]
Bayesian: [16]
Concepts of Modern Catalysis And Kinetics: [17]
- Computational scaling