From afa566a26bb5cea40878d893184b3dba729fff77 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Judit=20Z=C3=A1dor?=
<40675474+juditzador@users.noreply.github.com>
Date: Mon, 11 Dec 2023 16:37:43 -0800
Subject: [PATCH] Update README.md
---
README.md | 28 ++++++++++++++++++++++++----
1 file changed, 24 insertions(+), 4 deletions(-)
diff --git a/README.md b/README.md
index e27fe178..18271343 100644
--- a/README.md
+++ b/README.md
@@ -9,7 +9,7 @@
# Pynta
-
+
``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.
-
-
+
+
# 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}
+}
+```
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