diff --git a/README.md b/README.md index e27fe178..18271343 100644 --- a/README.md +++ b/README.md @@ -9,7 +9,7 @@ # 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. @@ -33,8 +33,8 @@ Pynta is designed to work with the workflow code [Fireworks](https://materialsproject.github.io/fireworks/), which provides users with significant flexiblity in running Pynta. -
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+ + # Pynta Documentation @@ -42,7 +42,27 @@ Instructions on how to install and run Pynta are available in the documentation # 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} +} +``` # Copyright Notice