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Method Papers

Detailed Implementation Papers

The following publication details the implementation of XtalOpt, examining NaH, TiO2, and SrTiO3 as benchmarking cases:

This paper describes the duplicate matching algorithm used by XtalOpt, named XtalComp, which is available as an open-source code and has a public web interface.

New Version Announcements

  • Version r7.0 David C. Lonie, Eva Zurek; XtalOpt Version r7: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction, Computer Physics Communications 182 (2011) pp. 2305-2306 doi:10.1016/j.cpc.2011.06.003. Preprint (free)

Applications

  • Andreas Hermann, N. W. Ashcroft, and Roald Hoffmann; High pressure ices Proceedings of the National Academy of Sciences 109 (2012) pp. 745-750 doi:10.1073/pnas.1118694109.
  • Vanessa Labet, Roald Hoffmann, Neil W. Ashcroft; Molecular models for WH6 under pressure, New Journal of Chemistry 35 (2011) pp. 2349-2355 doi:10.1039/c1nj20560a.
  • Xiao-Dong Wen, Roald Hoffmann, Neil W. Ashcroft; Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase, Journal of the American Chemical Society 133 (2011) pp. 9023-9035 doi:10.1021/ja201786y.
  • James Hooper, Pio Baettig, Eva Zurek; Pressure Induced Structural Transitions in KH, RbH and CsH, Journal of Applied Physics, Accepted.
  • Pio Baettig, Eva Zurek; Pressure-Stabilized Sodium Polyhydrides: NaHn (n>1), Physical Review Letters, 2011;106(23) doi:10.1103/PhysRevLett.106.237002

Related

  • O'Boyle NM, Guha R, Willighagen EL, et al. Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on, Journal of Cheminformatics (2011) 3(1):37 open access pdf