Citing ChemShell

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

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

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