1.3 Key USPEX method and application papers

  1. Oganov A.R., Glass C.W. (2006). Crystal structure prediction using evolutionary algorithms: principles and applications. J. Chem. Phys., 124, 244704.

  2. Oganov A.R., Stokes H., Valle M. (2011). How evolutionary crystal structure prediction works — and why. Acc. Chem. Res., 44, 227–237.

  3. Lyakhov A.O., Oganov A.R., Stokes H., Zhu Q. (2013). New developments in evolutionary structure prediction algorithm USPEX. Comp. Phys. Comm., 184, 1172–1182.

  4. Zhu Q., Oganov A.R., Glass C.W., Stokes H. (2012). Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications. Acta Cryst. B, 68, 215–226.

  5. Zhu Q., Li L., Oganov A.R., Allen P.B. (2013). Evolutionary method for predicting surface reconstructions with variable stoichiometry. Phys. Rev. B, 87, 195317.

  6. Zhu, Q., Sharma V., Oganov A.R., Ramprasad R. (2014). Predicting polymeric crystal structures by evolutionary algorithms. J. Chem. Phys., 141, 154102.

  7. Zhou X.-F., Dong X., Oganov A.R., Zhu Q., Tian Y., Wang H.-T. (2014). Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions. Phys. Rev. Lett., 112, 085502.

  8. Lyakhov A.O., Oganov A.R., Valle M. (2010). Crystal structure prediction using evolutionary approach. In: Modern methods of crystal structure prediction (ed: A.R. Oganov), Berlin: Wiley-VCH.

  9. Oganov A.R., Ma Y., Lyakhov A.O., Valle M., Gatti C. (2010). Evolutionary crystal structure prediction as a method for the discovery of minerals and materials. Rev. Mineral. Geochem., 71, 271–298.

  10. Duan, D., Liu, Y., Tian, F., Li, D., Huang, X., Zhao, Z., Yu, H., Liu, B., Tian, W., Cui, T. (2014). Pressure-induced metallization of dense (H$_2$S)$_2$H$_2$ with high-$T_ c$ superconductivity. Sci. Rep., 4.