9. Selected Publications

  1. Reactions of xenon with iron and nickel are predicted in the Earth’s inner core Nature Chem. 6, 644 (2014)

  2. Caesium in high oxidation states and as a p-block element Nature Chem. 5, 846 (2013)

  3. Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio Nature Commun. 7, 11488 (2016)

  4. Self-assembled ultrathin nanotubes on diamond (100) surface Nature Commun. 5, 3666 (2014)

  5. Pressure-stabilized lithium caesides with caesium anions beyond the -1 state Nature Commun. 5, 4861 (2014)

  6. High Pressure Partially Ionic Phase of Water Ice, Nature Commun. 2, 563 (2011)

  7. Tellurium Hydrides at High Pressures: High-Temperature Superconductors Phys. Rev. Lett. 116, 057002 (2016)

  8. High-energy density and superhard nitrogen-rich B-N compounds Phys. Rev. Lett. 115, 105502 (2015)

  9. Metallic Icosahedron Phase of Sodium at Terapascal Pressures Phys. Rev. Lett. 114, 125501 (2015)

  10. Superhard BC3 in Cubic Diamond Structure Phys. Rev. Lett. 114, 015502 (2015)

  11. High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor Phys. Rev. Lett. 114, 157004 (2015)

  12. Stacking Principle and Magic Sizes of Transition Metal Nanoclusters Based on Generalized Wulff Construction Phys. Rev. Lett. 111, 115501 (2013)

  13. Global structural optimization of tungsten borides Phys. Rev. Lett. 110, 136403 (2013)

  14. Towards direct-gap silicon phases by the inverse band structure design approach Phys. Rev. Lett. 110, 118702 (2013)

  15. Cagelike Diamondoid Nitrogen at High Pressures Phys. Rev. Lett. 109, 175502 (2012)

  16. Predicted novel high-pressure phases of lithium Phys. Rev. Lett.106, 015503 (2011)

  17. Substitutional Alloy of Bi and Te at High Pressure Phys. Rev. Lett. 106, 145501 (2011)

  18. Novel Superhard Carbon: C-Centered Orthorhombic C8 Phys. Rev. Lett. 107, 215502 (2011)

  19. Spiral Chain O4 Form of Dense Oxygen Proc. Natl. Acad. Sci. USA 109, 751 (2012)

  20. Gold as a 6p-Element in Dense Lithium Aurides J. Am. Chem. Soc. 138, 4046 (2016)

  21. FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal J. Am. Chem. Soc. 138, 5644 (2016)

  22. Anionic Chemistry of Noble Gases: Formation of Mg-NG (NG = Xe, Kr, Ar) Compounds under Pressure J. Am. Chem. Soc. 137, 14122 (2015)

  23. Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding J. Am. Chem. Soc. 137, 2757 (2015)

  24. Direct Band Gap Silicon Allotropes J. Am. Chem. Soc. 136, 9826 (2014)

  25. Structural Evolution of Carbon Dioxide under High Pressure J. Am. Chem. Soc. 135, 14167 (2013)

  26. Tetragonal Allotrope of Group 14 Elements J. Am. Chem. Soc. 134, 12362 (2012)

  27. Predicted lithium-boron compounds under high pressure J. Am. Chem. Soc. 134, 18699 (2012)

  28. Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method J. Am. Chem. Soc. 133, 16285 (2011)