Núria López and Group

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Group Guidelines

Who's in charge of what

Know-how in the group

Policy on Business Travels (conferences, etc.)

NV working hours for Núria López's group

Settlement of expenses at ICIQ- 2019

Colour codes

Calculations

Calculations with VASP

Scripts for VASP

VASP has four input files: INCAR, POSCAR, KPOINTS, and POTCAR. Follow the links to learn the set-up.

• Hands-on exercises and useful notes (by Federico)

• hybrid functionals (by Franziska, in edition)

• DFT+U (by Max)

• Self-consistent U determination by linear response approach ("by Franziska, in edition")

• How to perform a calculation using the VASP-MGCM (solvation module) (by Miquel and Yecheng)

Calculations with Quantum Espresso

Scripts for QE (by Bob)

Calculations with CPMD

Scripts for CPMD (Car-Parinello Molecular Dynamics) (by Bob)

Procedures

• How to simulate XPS. (by Nathan, Rodrigo, Javier and Edvin)

• How to simulate an EXAFS. (by Edvin and Rodrigo)

• How to find the lattice parameter with the Birch-Murnaghan fitting procedure (by Franziska)

• How to find the proper POTIM for a IBRION=3 bulk optimization (by Federico)

• How to do prepare a microkinetic model in Maple (by Rodrigo, in edition)

• 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 do Molecular Dynamics with VASP (by Rodrigo, in eddition)

• Managing large reaction networks (by Rodrigo)

• How to calculate the ''C''6 parameters for Metals fcc and hcp (by Neyvis)

• How to plot the molecular electrostatic potential (MEP) using VMD.

• How to make a Pourbaix diagram, code attached (by Yecheng)

• Using bibtex in Latex.

Non-technical procedures

• Managing your first project.

• How to write a reply to reviewers.

Physical Properties

Inorganic Crystal Structure Database – ICSD

• 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]

[10](Only corrected to one decimal place!)

• SciHub

To «read» those papers to which we have no access: [11] The rest are not working: [12][13][14][15]

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: [16] [17]

Useful Readings

List of very useful papers

• Fundamentals of Plane Wave calculations: [18]

• Test on functionals: [19]

• CI-NEB: [20]

• d-band model: [21]

• Ab initio thermodynamics: [22] [23]-broken [24]

• Universality and related concepts: [25]-broken [26]-broken [27]

• Linear-scaling relationships: [28] [29]-broken

• Bronsted-Evans-Polanyi relationships: [30]

• Sabatier contour plots: [31]-broken

• Bayesian: [32]-broken

• Concepts of Modern Catalysis And Kinetics: [33]-broken

• Computational scaling [34]

• New functional [35]

• Ten Tips for Capturing Figures with Captions: [36]

• Advances in Density-Functional Calculations for Materials Modeling: [37]

• So You Want to Be a Research Scientist: [38]

• The role of computational results databases in accelerating the discovery of catalysts: [39]

• The care and maintenance of your adviser: [40]

• Tips for structuring your papers: [41] [42] [43]

• The 11-step guide to running effective meetings: [44]

Procedures

• Creating a booklet

• Painting excel cells according to their values [45]

Videos

• Dr. Eng Lim Goh presents: Prediction - Use Science or History? [46]

• Interesting video on scientific writing: [47]

Thesis Submission

• Things to keep in mind when you prepare your PhD Thesis

Presentations

Talks and Posters from group members

Social Media

• Photos (people, cluster etc)

• ERC website [48]

• ERC facebook [49]

• Twitter @TheorHetCatICIQ

• ioChem-BD Twitter: @ioChem_BD