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Citing ChemShell
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Scientific articles should cite the Python-based version of ChemShell as follows:

* Y. Lu, M. R. Farrow, P. Fayon, A. J. Logsdail, A. A. Sokol, C. R. A. Catlow, P. Sherwood, and T. W. Keal, 
  "Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment", *J. Chem. Theory Comput.* 
  **2019**, *15*, 1317-1328. `DOI: 10.1021/acs.jctc.8b01036`_

.. _`DOI: 10.1021/acs.jctc.8b01036`: https://pubs.acs.org/doi/10.1021/acs.jctc.8b01036

If you have used the DL-FIND geometry optimiser in your work, please also cite:

* J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, and P. Sherwood, "DL-FIND: An Open-Source Geometry Optimizer 
  for Atomistic Simulations", *J. Phys. Chem. A* **2009**, *113*, 11856-11865. `DOI: 10.1021/jp9028968`_

.. _`DOI: 10.1021/jp9028968`: https://pubs.acs.org/doi/10.1021/jp9028968

If you have used more recent capabilities of Py-ChemShell, e.g. the biomolecular solvation and QM/MM workflows
introduced in v21.0, we would recommend you also cite our latest ChemShell review article:

* Y. Lu, K. Sen, C. Yong, D. S. D. Gunn, J. A. Purton, J. Guan, A. Desmoutier, J. A. Nasir, X. Zhang, L. Zhu, Q. Hou,
  J. Jackson-Masters, S. Watts, R. Hanson, H. N. Thomas, O. Jayawardena, A. J. Logsdail, S. M. Woodley, H. M. Senn,
  P. Sherwood, C. R. A. Catlow, A. A. Sokol and T. W. Keal, "Multiscale QM/MM modelling of catalytic systems with 
  ChemShell", *Phys. Chem. Chem. Phys.* **2023**. *25*, 21816-21835.
  `DOI: 10.1039/D3CP00648D`_

.. _`DOI: 10.1039/D3CP00648D`: https://doi.org/10.1039/D3CP00648D