https://github.com/tinaccil/be_prefactor

TPD and prefactor BE functions and library
https://github.com/tinaccil/be_prefactor

adsorption astrochemistry chemistry molecule quantum-chemistry surface thermodynamics

Last synced: about 1 month ago
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TPD and prefactor BE functions and library

• Host: GitHub
• URL: https://github.com/tinaccil/be_prefactor
• Owner: TinacciL
• License: mit
• Created: 2022-06-07T09:04:08.000Z (over 2 years ago)
• Default Branch: main
• Last Pushed: 2023-12-24T15:19:30.000Z (12 months ago)
• Last Synced: 2024-01-30T02:04:03.844Z (11 months ago)
• Topics: adsorption, astrochemistry, chemistry, molecule, quantum-chemistry, surface, thermodynamics
• Language: Jupyter Notebook
• Homepage:
• Size: 1.03 MB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# TPD and prefactor BE

This is a Python 3.8 script that permits to simulate TPD spectra and computed the BE prefactor.

## Installation

This program used a python3 interface, to run this code you must install on your machine this list of packages:

* ```numpy```

* ```pandas```

* ```scipy```

* ```ase```

* ```matplotlib```

## Script Structure

The presentation of all the funciton and code are inside the ```TPD_BE_examples_scipts.ipynb``` ipython notebook.

The TPD script is the ```TPD.py``` file.

Inside the ```lib.py``` file are present all the functions. If you want to ran the ```TPD_BE_examples_scipts.ipynb``` or ```TPD.py``` files on your PC you need to have the ```lib.py``` file in the same directory were you ranning the codes.

## Associated publications

Please reffer to the following publication to cite our work or retrieve the info:

## Acknowledgments

This project has received funding within the European Union’s Horizon 2020 research and innovation programme from the Marie Sklodowska-Curie for the project ”Astro-Chemical Origins” (ACO), grant agreement No 811312.