# 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)**