Núria López and Group
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Administrative Guidelines
Policy on Business Travels (conferences, etc.)
VASP for real beginners
Hands-on exercises and useful notes (by Federico)
Setting up a calculation with VASP
Setting up a calculation with Quantum Espresso
Scripts for QE (by Bob)
Setting up a calculation with CPMD
Scripts for CPMD (by Bob)
Procedures
- How to find the lattice parameter with the Birch-Murnaghan fitting procedure (by Franziska)
- How to do prepare a microkinetic model in Maple. (by Rodrigo, in eddition)
- 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] [ppt]
- How to perform DFT + U calculations in VASP (by Max)
- How to do Molecular Dynamics with VASP (by Rodrigo, in eddition)
- Managing large reaction networks (by Rodrigo)
- How to calculate the C6 parameters for Metals fcc and hcp (by Neyvis)
- Common mistakes in using VASP (by Rodrigo, in eddition)
- How to plot the molecular electrostatic potential (MEP) using VMD.
- How to perform a calculation using VASP-MGCM (solvation module) (by Miquel)
Physical Properties
- Cohesive Energies:
Cohesive Energies data in a pdf document: [1]
- Platinum Group Metals properties
Lots of data on metals and alloys: [2] [3]
- Crystal structures:
Wyckoff's Crystal Structures, vol. 1 [4]
Crystal Lattice-structures: [5]
American Mineralogist Crystal Structure Database: [6]
Crystal lattice prototypes [7]
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: [8]
- Energy Conversion
Add it to your bookmarks!: [9]
- SciHub
To «read» those papers to which we have no access: [10][11][12][13][14]
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: [15]
Useful Readings
List of very useful papers
- Fundamentals of Plane Wave calculations: [16]
- Test on functionals: [17]
- CI-NEB:
- d-band model: [18]
- Bronsted-Evans-Polanyi relationships: [27]
- Sabatier contour plots: [28]
- Bayesian: [29]
- Concepts of Modern Catalysis And Kinetics: [30]
- Computational scaling [31]
- New functional [32]
- Interesting video on scientific writing: [33]
Procedures
- Painting excel cells according to their values [34]
Social Media
- ERC website [35]
- ERC facebook [36]
- Twitter @TheorHetCatICIQ
- ioChem-BD Twitter: @ioChem_BD