Núria López and Group: Difference between revisions
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CI-NEB: | CI-NEB: | ||
d-band model: [http://prola.aps.org/abstract/PRL/v76/i12/p2141_1] | d-band model: [http://prola.aps.org/abstract/PRL/v76/i12/p2141_1] | ||
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] | |||
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://pubs.acs.org/cgi-bin/article.cgi/jacsat/2001/123/i34/pdf/ja010963d.pdf] | |||
[http:// | Linear-scaling relationships: | ||
[http://prl.aps.org/abstract/PRL/v99/i1/e016105] | |||
[http://www3.interscience.wiley.com/journal/119163499/abstract] | |||
Bronsted-Evans-Polanyi relationships: | |||
[] | |||
Multidimensional analysis: | |||
Bayesian: [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000095000021216401000001&idtype=cvips] | Bayesian: [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000095000021216401000001&idtype=cvips] | ||
Revision as of 16:09, 12 May 2010
go back to Main Page, Computational Resources, Chemistry & More, Group Pages
- MatWeb Conversions
A useful unit conversor: 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:
Calculated Cell parameters for some transition and noble metals.
Crystal lattice prototypes [3]
Rutile related 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
- 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:
Bayesian: [15]
- Computational scaling