Citing Py-ChemShell
Publications making use of the redeveloped Python-based version of ChemShell should cite:
[1] Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment, Y. Lu, M. R. Farrow, P. Fayon, A. J. Logsdail, A. A. Sokol, C. R. A. Catlow, P. Sherwood and T. W. Keal, J. Chem. Theory Comput., 2019, 15, 1317-1328.
If the DL-FIND geometry optimiser was used within ChemShell, please also cite:
[2] DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations, J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, P. Sherwood, J. Phys. Chem. A, 2009, 113, 11856-11865.
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:
[3] Multiscale QM/MM modelling of catalytic systems with ChemShell, 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, Phys. Chem. Chem. Phys., 2023, 25, 21816-21835.
Citing Tcl-ChemShell
Publications making use of the original Tcl-based version of ChemShell should cite:
[1] ChemShell, a Computational Chemistry Shell, see www.chemshell.org
and
[2] QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis, P. Sherwood, A. H. de Vries, M. F. Guest, G. Schreckenbach, C. R. A. Catlow, S. A. French, A. A. Sokol, S. T. Bromley, W. Thiel, A. J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S. C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi, A. Schäfer, Ch. Lennartz, J. Mol. Struct. (Theochem.), 2003, 632, 1.
If the DL-FIND geometry optimiser was used within ChemShell, please also cite:
[3] DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations, J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, P. Sherwood, J. Phys. Chem. A, 2009, 113, 11856.
Citing the ChemShell project
If you would like to reference the ChemShell project as a whole without specifying a particular version of the code, please cite all of the following:
[1] QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis, P. Sherwood, A. H. de Vries, M. F. Guest, G. Schreckenbach, C. R. A. Catlow, S. A. French, A. A. Sokol, S. T. Bromley, W. Thiel, A. J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S. C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi, A. Schäfer, Ch. Lennartz, J. Mol. Struct. (Theochem.), 2003, 632, 1-28.
[2] ChemShell – a modular software package for QM/MM simulations, S. Metz, J. Kästner, A. A. Sokol, T. W. Keal and P. Sherwood, WIREs Comput. Mol. Sci., 2014, 4, 101-110.
[3] Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment, Y. Lu, M. R. Farrow, P. Fayon, A. J. Logsdail, A. A. Sokol, C. R. A. Catlow, P. Sherwood and T. W. Keal, J. Chem. Theory Comput., 2019, 15, 1317-1328.
[4] Multiscale QM/MM modelling of catalytic systems with ChemShell, 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, Phys. Chem. Chem. Phys., 2023, 25, 21816-21835.