Núria López and Group: Difference between revisions
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Wyckoff's Crystal Structures, vol. 1 [[Image: CrystalStructures_Wyckoff_vol1.pdf]] | Wyckoff's Crystal Structures, vol. 1 [[Image: CrystalStructures_Wyckoff_vol1.pdf]] | ||
Crystal Lattice-structures: http://cst-www.nrl.navy.mil/lattice/ | Crystal Lattice-structures: [http://cst-www.nrl.navy.mil/lattice/] | ||
American Mineralogist Crystal Structure Database: http://rruff.geo.arizona.edu/AMS/amcsd.php | 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/] | ||
Revision as of 11:38, 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 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 slides (File:2011-03-30-IDM-IRC.pdf) or compressed original PPT slides: (File:2011-03-30-IDM-IRC.tgz)
- How to perform DFT + U calculations in VASP (DFT + U).
- How to do Molecular Dynamics with VASP
Physical Properties
- 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: [3]
American Mineralogist Crystal Structure Database: [4]
Crystal lattice prototypes [5]
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: http://www.matweb.com/tools/conversion.asp
- Energy Conversion
Add it to your bookmarks!: http://www.colby.edu/chemistry/PChem/Hartree.html
- SciHub
To «read» those papers to which we have no access: http://sci-hub.org/
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: http://en.bookfi.org/
Useful Readings
- List of very useful papers
Fundamentals of Plane Wave calculations: [6] Test on functionals: [7] CI-NEB: d-band model: [8]
Ab initio thermodynamics: [9] [10] [11]
Universality and related concepts: [12] [13] [14]
Linear-scaling relationships: [15] [16]
Bronsted-Evans-Polanyi relationships: [17]
Sabatier contour plots: [18]
Bayesian: [19]
Concepts of Modern Catalysis And Kinetics: [20]
Other Materials
- Procedure: Creating a booklet
- Computational scaling File:Computational scaling.pdf
- Scipio
The group in Social Media
ERC WEBSITE [21]
ERC FACEBOOK [22]
TWITTER @TheorHetCatICIQ