How to cite ChemShell

When referencing ChemShell in scientific publications please use the citation(s) corresponding to the version of the code you are using, as follows:

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.

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.

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.

[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.

[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.