Núria López and Group: Difference between revisions
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*'''Crystal structures:''' | *'''Crystal structures:''' | ||
Wyckoff's Crystal Structures, vol. 1 [[Image: 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 [http://cst-www.nrl.navy.mil/lattice/] | Crystal lattice prototypes [http://cst-www.nrl.navy.mil/lattice/] | ||
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[[Rutile]] related structures | [[Rutile]] related structures | ||
From bulk to surface construction [[Database bulk to surface builder | bulk-surface]] | |||
*''' 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. | |||
*''' List of very useful papers ''' | *''' List of very useful papers ''' | ||
Revision as of 10:09, 13 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:
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
From bulk to surface construction bulk-surface
- 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.
- 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]
- Computational scaling