Núria López and Group
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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)
- 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: [3]
- Platinum Group Metals properties
Lots of data on metals and alloys: [4] [5]
- Crystal structures:
Wyckoff's Crystal Structures, vol. 1 [6]
Crystal Lattice-structures: [7]
American Mineralogist Crystal Structure Database: [8]
Crystal lattice prototypes [9]
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: [10]
- Energy Conversion
Add it to your bookmarks!: [11]
- SciHub
To «read» those papers to which we have no access: [12]
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: [13]
Useful Readings
- List of very useful papers
Fundamentals of Plane Wave calculations: [14] Test on functionals: [15] CI-NEB: d-band model: [16]
Ab initio thermodynamics: [17] [18] [19]
Universality and related concepts: [20] [21] [22]
Linear-scaling relationships: [23] [24]
Bronsted-Evans-Polanyi relationships: [25]
Sabatier contour plots: [26]
Bayesian: [27]
Concepts of Modern Catalysis And Kinetics: [28]
Other Materials
- Procedure: Creating a booklet
- Computational scaling File:Computational scaling.pdf
- Scipio
The group in Social Media
ERC WEBSITE [29]
ERC FACEBOOK [30]
TWITTER @TheorHetCatICIQ