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# Pynta

![Pynta_Logo](https://github.com/zadorlab/pynta/assets/40675474/16319699-f628-481b-a093-7741acbed906)
![image](https://github.com/zadorlab/pynta/assets/40675474/3a55408a-ab09-446e-8efb-a1fbf73880c1)

``pynta`` is an automated workflow code to enable the calculation of thermochemistry
and rate coefficients for reactions involving metallic surfaces.
Expand All @@ -33,16 +33,36 @@ Pynta is designed to work with the workflow code
[Fireworks](https://materialsproject.github.io/fireworks/), which provides users
with significant flexiblity in running Pynta.

<center><img src='./workflow_idea.png' style="width:400px"></center>
<br>



# Pynta Documentation

Instructions on how to install and run Pynta are available in the documentation [here](https://zadorlab.github.io/pynta/).

# Acknowledgments

If you are using `pynta` or you wish to use it, let me know!
Please cite our paper if you are using Pynta:

Matthew S. Johnson, Maciej Gierada, Eric D. Hermes, David H. Bross, Khachik Sargsyan, Habib N. Najm, and Judit Zádor
Journal of Chemical Information and Modeling 2023 63 (16), 5153-5168 https://doi.org/10.1021/acs.jcim.3c00948

```
@article{Johnson2023,
author = {Johnson, Matthew S. and Gierada, Maciej and Hermes, Eric D. and Bross, David H. and Sargsyan, Khachik and Najm, Habib N. and Zádor, Judit},
title = {Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics},
journal = {Journal of Chemical Information and Modeling},
volume = {63},
number = {16},
pages = {5153-5168},
note = {doi: 10.1021/acs.jcim.3c00948},
ISSN = {1549-9596},
DOI = {10.1021/acs.jcim.3c00948},
url = {https://doi.org/10.1021/acs.jcim.3c00948},
year = {2023},
type = {Journal Article}
}
```

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