Add citation (#160)

grimme-lab · Aug 14, 2024 · bf73ca0 · bf73ca0
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diff --git a/CITATION.bib b/CITATION.bib
@@ -0,0 +1,13 @@
+@article{dxtb.2024,
+    title = {dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding},
+    author = {Friede, Marvin and H{\"o}lzer, Christian and Ehlert, Sebastian and Grimme, Stefan},
+    journal = {The Journal of Chemical Physics},
+    volume = {161},
+    number = {6},
+    pages = {062501},
+    year = {2024},
+    month = {08},
+    issn = {0021-9606},
+    doi = {10.1063/5.0216715},
+    url = {https://doi.org/10.1063/5.0216715},
+}
diff --git a/README.md b/README.md
@@ -51,6 +51,8 @@ The xTB methods (GFNn-xTB) are a series of semi-empirical quantum chemical metho
 
 With *dxtb*, we provide a re-implementation of the xTB methods in PyTorch, which allows for automatic differentiation and seamless integration into machine learning frameworks.
 
+**NOTE**: If you encounter any bugs or have questions on how to use *dxtb*, feel free to open an [issue](https://github.com/grimme-lab/dxtb/issues).
+
 
 ## Installation
 
@@ -65,7 +67,7 @@ pip install dxtb
 ### conda <a href="https://anaconda.org/conda-forge/dxtb"><img src="https://img.shields.io/conda/vn/conda-forge/dxtb.svg" alt="Conda Version"></a>
 
 
-*dxtb* will also available on [conda](https://conda.io/) soon.
+*dxtb* will also be available on [conda](https://conda.io/) soon.
 
 ```sh
 conda install dxtb
@@ -116,7 +118,7 @@ For more examples and details, check out [the documentation](https://dxtb.readth
 
 If you use *dxtb* in your research, please cite the following paper:
 
-- M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding*, *J. Chem. Phys.*, **2024**
+- M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding*, *J. Chem. Phys.*, **2024**, 161, 062501. ([DOI](https://doi.org/10.1063/5.0216715))
 
 The Supporting Information can be found [here](https://github.com/grimme-lab/dxtb-data).
 

diff --git a/docs/source/04_about/literature.rst b/docs/source/04_about/literature.rst
@@ -8,18 +8,22 @@ This is a list of literature that is relevant to the project.
 Main Reference
 --------------
 
-- dxtb: M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding*, *J. Chem. Phys.*, **2024**
+- M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *J. Chem. Phys.*, **2024**, 161, 062501. ([DOI](https://doi.org/10.1063/5.0216715))
 
 .. code-block:: bibtex
 
-    @article{dxtb,
+    @article{dxtb.2024,
       title = {dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding},
       author = {Friede, Marvin and H{\"o}lzer, Christian and Ehlert, Sebastian and Grimme, Stefan},
-      journal = {Journal of Chemical Physics},
-      volume = {},
-      number = {},
-      pages = {},
+      journal = {The Journal of Chemical Physics},
+      volume = {161},
+      number = {6},
+      pages = {062501},
       year = {2024},
+      month = {08},
+      issn = {0021-9606},
+      doi = {10.1063/5.0216715},
+      url = {https://doi.org/10.1063/5.0216715},
     }