About ChemShell

The ChemShell project was started by Paul Sherwood at Daresbury Laboratory, UK. ChemShell development has been led by Paul Sherwood (1995-2012) and Thomas Keal (2012-present).

Py-ChemShell is a Python-based redevelopment of the original “Tcl-ChemShell” code. The redevelopment project was a collaboration between the Computational Chemistry Group at Daresbury and the group of Richard Catlow at UCL, funded by the EPSRC grant “Scalable Quantum Chemistry with Flexible Embedding - Stage 2” (EP/K038419/1) and ARCHER eCSE “Task-Farming Parallelisation of Python-ChemShell for Nanomaterials” (eCSE08-14).

The redevelopment project was led by Thomas Keal and implemented by You Lu and Thomas Keal at Daresbury Laboratory, with contributions from Pierre Fayon (DL), Matthew Farrow (UCL), Andrew Logsdail (UCL) and Alexey Sokol (UCL). The redevelopment work was completed in 2017 and the Python-based version of ChemShell can be cited as:

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.

We are grateful to the Materials Chemistry Consortium and CCP5 for supporting the ongoing funding of Py-ChemShell development under the CoSeC agreement with EPSRC.

The following people are acknowledged for their significant contributions to the development of the ChemShell codes Tcl-ChemShell (T), DL-FIND (D) and Py-ChemShell (P):

  • Tobias Benighaus (T)

  • Salomon Billeter (T)

  • Ragnar Bjornsson (T)

  • Eliot Boulanger (T)

  • John Buckeridge (T)

  • Joanne Carr (D)

  • Shayantan Chaudhuri (P)

  • Andrew Duff (P)

  • Eduardo Fabiano (T)

  • Matthew Farrow (P)

  • Pierre Fayon (P)

  • James Gebbie-Rayet (P)

  • Jingcheng Guan (P)

  • David Gunn (P)

  • Rowan Hanson (P)

  • Ya-Wen Hsiao (T)

  • Joe Jackson-Masters (P)

  • Johannes Kaestner (T, D)

  • Thomas Keal (T, D, P)

  • Rajany KV (P)

  • Andrew Logsdail (T, P)

  • You Lu (P)

  • Steen Maxwell (P)

  • John Purton (P)

  • Judith Rommel (D)

  • Kakali Sen (P)

  • Hans Martin Senn (T)

  • Paul Sherwood (T, D)

  • Alexey Sokol (T, P)

  • Joseph Thacker (P)

  • Stephan Thiel (T)

  • Harry Thomas (P)

  • Alex Turner (T)

  • Alex de Vries (T)

  • Samuel Watts (P)

  • Yan Zhang (T)

The developers would like to thank Richard Catlow and Walter Thiel for their longstanding support for the ChemShell project, and the many ChemShell users who have suggested improvements, reported bugs and taken part in community discussions over the years.