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@@ -64,12 +64,33 @@ Please see the [Installation][install-docs] page for detailed instructions.
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## How to cite
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Please include the following two citations if MISPR and/or MDPropTools were used for an academic study:
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- Atwi, R., Bliss, M., Makeev, M., & Rajput, N. N. (2022). [MISPR: An automated infrastructure for high-throughput DFT and MD simulations][paper1]. Scientific Reports, 12(1), 1-16.
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- Atwi, R., Chen, Y., Han, K. S., Mueller, K. T., Murugesan, V., & Rajput, N. N. (2022).
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[An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions][paper2].
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Nature Computational Science, 2(2), 112-122.
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Please include the following two citations ([paper1][paper1] and [paper2][paper2]) if MISPR and/or MDPropTools were used for an academic study:
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```bib
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@article{atwi2022mispr,
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title={MISPR: an open-source package for high-throughput multiscale molecular simulations},
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author={Atwi, Rasha and Bliss, Matthew and Makeev, Maxim and Rajput, Nav Nidhi},
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journal={Scientific Reports},
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volume={12},
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number={1},
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pages={15760},
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year={2022},
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publisher={Nature Publishing Group UK London}
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}
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```
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```
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@article{atwi2022automated,
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title={An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions},
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author={Atwi, Rasha and Chen, Ying and Han, Kee Sung and Mueller, Karl T and Murugesan, Vijayakumar and Rajput, Nav Nidhi},
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