Update README.md

README.md

@@ -8,6 +8,26 @@ TBD.
 
 TBD.
 
+When using the program for academic purposes, please cite:
+
+_J. Chem. Theory Comput._ 2009, **5**, 4, 993–1003
+```
+@article{doi:10.1021/ct800511q,
+author = {Korth, Martin and Grimme, Stefan},
+title = {“Mindless” DFT Benchmarking},
+journal = {Journal of Chemical Theory and Computation},
+volume = {5},
+number = {4},
+pages = {993-1003},
+year = {2009},
+doi = {10.1021/ct800511q},
+note ={PMID: 26609608},
+URL = {https://doi.org/10.1021/ct800511q},
+eprint = {https://doi.org/10.1021/ct800511q}
+}
+```
+
+
 ## Acknowdledgements
 
 [T. Gasevic](https://github.com/gasevic) for creating an initial `GitHub` [migration](https://github.com/gasevic/mlmgen) of the code and providing important adjustments to the workflow.