NanoElectroChemistryGroup

Nano Electrochemistry Group

Available Tutorials

This section provides a series of tutorials designed to help with the computational modelling of electrochemical system. The tools described in each tutorial can be found in the linked gitlub repository [1].

Optimizing parameters for metallic surfaces (Margherita)

Tutorial for optimising parameters for metallic surfaces using CP2K.

Dimers in gas phase (Frederik)

Tutorial for optimising dimers in the gas phase using gaussian.

Calculation of radial average (Kalman)

Tutorial for calculating the radial average ?.

Adsorption of molecule on surfaces (Paolo)

Tutorial for calculating the adsorption energy of a molecule (or, more in general, any particle) over a specific surface.

Simulation of Memristors (Felix)

Tutorial for optimising parameters for memristors using QuantumEspresso.

Simulation of Hard Carbons (Luke)

Tutorial for the simulation of hard carbon?.

Trends in catalytic Activity

Tutorial for a computational experiment about trends in catalytic activity for hydrogen evolution. This experiment is part of the third year computational chemistry lab.

Computational Tools

CP2K

• CP2K TUTORIAL;
• How to install CP2K ;
• Reference Manual;
• Useful HOWTOs;
• Reading inputs and outputs (commented files and examples);
• …

QUANTUM ESPRESSO

• How to install;
• Reading inputs and outputs (commented files and examples);
• …

Molecular visualizers

VMD

• Read and visualize trajectory files
• …

Useful programming languages and environments

• Fortran
• Python
• ASE
• Pymatgen

others

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