2024

(122) 'Theoretical evidence of H-He demixing under Jupiter and Saturn conditions', X. Chang, B. Chen, Q. Zeng, H. Wang, K. Chen, Q. Tong, X. Yu, D. Kang, S. Zhang, F. Guo, Y. Hou, Z. Zhao, Y. Yao, Y. Ma, and J. Dai, Nat. Commun. 15, 8543 (2024).

Featured in Editor's Highlights

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(121) 'Emergent superconductivity in clathrate Sr(B,C)9 at low pressures', D. Zhang, M. Bhullar, X. Cui, M. Zhang, H. Wang, and Y. Yao, Comput. Mater. Sci. 246, 113419 (2025).

(120) 'Discovery of novel materials through machine learning', A. Akinpelu, M. Bhullar, and Y. Yao, J. Phys.: Condens. Matter 36, 453001 (2024).

(119) 'Strong correlation between ionic bonding strength and superconductivity in compressed hydrides', X. Li, Z. Guo, Y. Yao, X. Zhang, S. Ding, and G. Yang, Phys. Rev. Mater. 8, 084805 (2024).

(118) 'Unveiling novel direct bandgap allotropes of germanium: A computational exploration', M. Bhullar, A. Akinpelu, and Y. Yao, Comput. Mater. Today 2-3, 100009 (2024).

(117) 'Prediction of room-temperature superconductivity in quasi-atomic H2-type hydrides at high pressure', Q. Jiang, D. Duan, H. Song, Z. Zhang, Z. Huo, S. Jiang, T. Cui, and Y. Yao, Adv. Sci. 11, 2405561 (2024).

(116) 'Phase transition in silicon from machine learning informed metadynamics', M. Bhullar, Z. Bai, A. Akinpelu, and Y. Yao, ChemPhysChem 25, e202400090 (2024). Cover Article

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(115) 'Theoretical exploration of novel compounds in Sr(B,C)x (x = 7,8) at high pressure', D. Zhang, A. Akinpelu, M. Zhang, H. Wang, and Y. Yao, Phys. Lett. A 516, 129643 (2024).

(114) 'Unveiling future superconductors through machine learning', Z. Bai, M. Bhullar, A. Akinpelu, and Y. Yao, Mater. Today Phys. 43, 101384 (2024).

2023

(113) 'Semiconducting Cr2BN monolayer with antiferromagnetic order', X. Yan, F. Han, Y. Yao, X. Zhang, Y. Liu, and G. Yang, Phys. Rev. B 108, 174402 (2003).

(112) 'Stability and semiconducting behavior of magnesium polysulfides by nonequivalent sp3 hybridizations', G. Zhang, K. Wang, Q. Liu, M. Pan, D. Shen, Y. Yao, L. Wu, and H. Gou, Inorg. Chem. 62, 15226 (2023).

(111) 'Pressure-induced superconductivity in topological heterostructure (PbSe)5(Bi2Se3)6', C. Pei, P. Zhu, B. Li, Y. Zhao, L. Gao, C. Li, S. Zhu, Q. Zhang, T. Ying, L. Gu, B. Gao, H. Gou, Y. Yao, J. Sun, H. Liu, Y. Chen, Z. Wang, Y. Yao, and Y. Qi, Sci. China Mater. 66, 2822 (2023).

(110) 'Self-limiting sub-5 nm nanodiamonds by geochemistry-inspired synthesis', T. Lyu, C. M. Archambault, E. Hathaway, X. Zhu, C. King, L. Abu-Amara, S. Wang, M. Kunz, M. J. Kim, J. Cui, Y. Yao, T. Yu, T. Officer, M. Xu, Y. Wang, and H. Yan, Small 19, 2300659 (2023).

(109) 'Quantum structural fluxion in superconducting lanthanum polyhydride', H. Wang, P. T. Salzbrenner, I. Errea, F. Peng, Z. Lu, H. Liu, L. Zhu, C. J. Pickard, and Y. Yao, Nat. Commun. 14, 1674 (2023). 

(108) 'Superconductivity in Li8Au electride', X. Zhang, Y. Yao, S. Ding, A. Bergara, F. Li, Y. Liu, X.-F. Zhou, and G. Yang, Phys. Rev. B 107, L100501 (2023).

(107) 'Structures and properties of uranium-niobium intermetallic compounds under high pressure: a first principles study', N. Bao, Q. Tong, F. Guo, S. Zhang, D. Kang, A. Akinpelu, J. Lv, Y. Yao, and J. Dai, J. Appl. Phys. 133, 095901 (2023).

2022

(106) 'Size-dependent nucleation in crystal phase transition from machine learning metadynamics, Z. Zhang, P. A. Santos-Florez, H. Yanxon, B. Kang, Y. Yao, and Q. Zhu, Phys. Rev. Lett. 129, 185701 (2022). Cover Article

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(105) 'Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics', Y. Yao, J. Phys.: Condens. Matter 34, 363001 (2022). Invited Topical Review

(104) 'Structural diversity and unusual valence states in compressed Na-Hg system', X. Cao, C. Wang, B. Wan, Z. Li, L. Wu, Y. Yao, and H. Gou, Comput. Mater. Sci. 211, 111561 (2022).

(103) 'Dirac nodal-line semimetal zinc polynitride at high pressure', Y. Zhang, X. Huang, Y. Yao, Z. Zhang, F. Tian, W. Chen, S. Chen, S. Jiang, D. Duan, and T. Cui, Phys. Rev. B 105, 125120 (2022).

(102) 'Path to high-Tc superconductivity via Rb substitution of guest metal atoms in the SrB3C3 clathrate', P. Zhang, X. Li, X. Yang, H. Wang, Y. Yao, and H. Liu, Phys. Rev. B 105, 094503 (2022).

(101) 'Design principles for high-temperature superconductors with a hydrogen-based alloy backbone at moderate pressure', Z. Zhang, T. Cui, M. J. Hutcheon, A. M. Shipley, H. Song, M. Du, V. Z. Kresin, D. Duan, C. J. Pickard, and Y. Yao, Phys. Rev. Lett. 128, 047001 (2022). Editor's Suggestion

(100) 'Elucidating the reaction pathway of crystalline multi-metal borides for highly efficient oxygen-evolving electrocatalysts', S. Zhao, S. Xu, J. Yao, N. Chen, Y. Gong, X. Zhang, X. Hao, L. Zhang, C. Pei, R. Tian, L. Wu, B. Wan, W. Peng, B. Gao, Y. Qi, F. Gao, R. Ahuja, Y. Yao, and H. Gou, J. Mater. Chem. A 10, 1569 (2022).

2021

(99) 'First-principles investigation of rhodium hydrides under high pressure', Z. Shao, D. Duan, L. Wang, H. Song, H. Yu, Y. Yao, and T. Cui, Phys. Rev. B 104, 054110 (2021).

(98) 'Prediction of a stable helium-hydrogen compound: First-principles simulations', A. O. Adeniyi, A. A. Adeleke, X. Li, H. Liu, and Y. Yao, Phys. Rev. B 104, 024101 (2021).

(97) 'Potassium-activated anionic copper and covalent Cu-Cu bonding in compressed K-Cu compounds', X. Cao, B. Wan, H. Liu, L. Wu, Y. Yao, and H. Gou, J. Chem. Phys. 154, 134708 (2021). 

(96) 'Solid nitrogen and nitrogen-rich compounds as high energy density materials', Y. Yao and A. O. Adeniyi, Phys. Status Solidi B 258, 2000588, (2021). Invited Minireview

(95) 'Quantum and classical proton diffusion in superconducting clathrate hydrides', H. Wang, Y. Yao, F. Peng, H. Liu, and R. J. Hemley, Phys. Rev. Lett. 126, 117002 (2021).

(94) 'Synthesis of superconducting SbS and SbS2 antimony chalcogenide compounds at high pressures', W. Zhang, F. Tian, Y. Yao, X. Huang, H. Xie, Y. Huang, D. Duan, and T. Cui, Phys. Rev. B 103, 104102 (2021).

(93) "Machine learning metadynamics simulation of reconstructive phase transition", Q. Tong, X. Luo, A. A. Adeleke, P. Gao, Y. Xie, H. Liu, Q. Li, Y. Wang, J. Lv, Y. Yao, and Y. Ma, Phys. Rev. B 103, 054107 (2021).

(92) "IrN4 and IrN7 as potential high-energy-density materials", X. Du, Y. Yao, J. Wang, Q. Yang, and G. Yang, J. Chem. Phys 154, 054706 (2021).

(91) "High-pressure structural study of  alpha-Mn: Experiments and calculations", L. K. Magad-Weiss, A. A. Adeleke, E. Greenberg, V. B. Prakapenka, Y. Yao, and E. Stavrou, Phys. Rev. B 103, 014101 (2021).

2020

(90) "Hydrogen pentagraphenelike structure stabilized, by hafnium: A high-temperature conventional superconductor", H. Xie, Y. Yao, X. Feng, D. Duan, H. Song, Z. Zhang, S. Jiang, S. A. T. Redfern, V. Z. Kresin, C. J. Pickard, and T. Cui, Phys. Rev. Lett. 125, 217001 (2020). Editor's Suggestion

(89) "Two good metals making a semiconductor: a potassium-nickel compound under pressure", A. A. Adeleke, E. Stavrou, A. O. Adeniyi, B. Wan, H. Gou, and Y. Yao, Phys. Rev. B 102, 134120 (2020).

(88) "High-enthalpy crystalline phases of cadmium telluride", A. O. Adeniyi, M. Kunz, E. Stavrou, and Y. Yao, Phys. Rev. Res. 2, 033072 (2020).

(87) "o-C240: a new sp3-dominated allotrope of carbon", A. A. Adeleke, A. O. Adeniyi, H. Tang, H. Gou, and Y. Yao, J. Phys.: Condens. Matter 32, 395401 (2020).

(86) "Formation of stable compounds of potassium and iron under pressure", A. A. Adeleke and Y. Yao, J. Phys. Chem. A 124, 4752 (2020).

(85) "Nitrogen in black phosphorus structure", C. Ji, A. A. Adeleke, L. Yang, B. Wan, H. Gou, Y. Yao, B. Li, Y. Meng, J. S. Smith, V. B. Prakapenka, W. Liu, G. Shen, W. L. Mao, and H.-k. Mao, Sci. Adv. 6, eaba9206 (2020).

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(84) "Pressure-induced decomposition of binary lanthanum intermetallic compounds", X. Yang, H. Li, H. Liu, H. Wang, Y. Yao, and Y. Xie, Phys. Rev. B 101, 184113 (2020).

(83) "Pressure-induced structural transformations and new polymorphs in BiVO4", X. Cheng, J. Guan., L. Jiang, H. Zhang, P. Wang, A. O. Adeniyi, Y. Yao, L. Su, and Y. Song, Phys. Chem. Chem. Phys. 22, 10238 (2020).

(82) "Superconducting zirconium polyhydrides at moderate pressures", H. Xie, W. Zhang, D. Duan, X. Huang, Y. Huang, H. Song, X. Feng, Y. Yao, C. J. Pickard, and T. Cui, J. Phys. Chem. Lett. 11, 646 (2020).

(81) "Oxysulfide Li2BeSO: A potential new material for solid electrolyte predicted from first principles", J. Zhang, X. Wang, A. A. Adeleke, B. Gao, H. Wang, M. Wu, H. Liu, and Y. Yao, J. Alloys. Compd. 818, 152844 (2020).

2019

(80) "A high-pressure compound of argon and nickel: noble gas in the earth’s core?" A. A. Adeleke, M. Kunz, E. Greenberg, V. B. Prakapenka, Y. Yao, and E. Stavrou, ACS Earth Space Chem. 3, 2517 (2019). Selected as a Cover Article

(79) "High-temperature shape memory loss in nitinol: a first principles study" A. A. Adeleke and Y. Yao, Phys. Chem. Chem. Phys. 21, 7508 (2019).

(78) "Mechanism for the structural transformation to the modulated superconducting phase of compressed hydrogen sulfide" A. Majumdar, J. S. Tse, and Y. Yao, Sci. Rep. 9, 5023 (2019).

2018

(77) "Prediction of stable iron nitrides at ambient and high pressures with progressive formation of new polynitrogen species" L. Wu, R. Tian, B. Wan, H. Liu, N. Gong, P. Chen, T. Shen, Y. Yao, H. Gou, and F. Gao, Chem. Mater. 30, 8476 (2018).

(76) "Crystal structures of transition metal pernitrides predicted from first principles" R. Yu, E. Sun, L. Jiao, Y. Cai, H. Wang, and Y. Yao, RSC adv. 8, 36412 (2018).

(75) "Using coherent phonons for ultrafast control of the Dirac node of SrMnSb2" C. P. Weber, M. G. Masten, T. C. Ogloza, B. S. Berggren, M. K. L. Man, K. M. Dani, J. Liu, Z. Mao, D. D. Klug, A. A. Adeleke, and Y. Yao, Phys. Rev. B 98, 155115 (2018).

(74) "B1-B2 phase transition mechanism and pathway of PbS under pressure" A. A. Adeleke and Y. Yao, J. Chem. Phys. 148, 104503 (2018).

(73) "Synthesis of xenon and iron/nickel intermetallic compounds at Earth's core thermodynamic conditions" E. Stavrou, Y. Yao, A. F. Goncharov, S. Lobanov, J. M. Zaug, H. Liu, E. Greenberg, and V. B. Prakapenka, Phys. Rev. Lett. 120, 096001 (2018).

(72) "Superconducting hydrogen sulfide" Y. Yao and J. S. Tse, Chem. Eur. J. 24, 1769 (2018). Selected for Showcase of Outstanding Review Articles

(71) "Revealing the formation mechanism of ultrahard nanotwinned diamond from onion carbon" H. Tang, X. Yuan, P. Yu, Q. Hu, M. Wang, Y. Yao, L. Wu, Q. Zou, Y. Ke, Y. Zhao, L. Wang, X. Li, W. Yang, H. Gou, H.-k. Mao, and W. L. Mao, Carbon 129, 159 (2018).

2017

(70) "Single-bonded allotrope of nitrogen predicted at high pressure" A. A. Adeleke, M. J. Greschner, A.Majumdar, B. Wan, H Liu, Z. Li, H. Gou, and Y. Yao, Phys. Rev. B 96, 224104 (2017).

(69) "Stable BaCl solid at high pressure: Prediction and characterization using first principles approach" A. A. Adeleke, E. Jossou, and Y. Yao, J. Appl. Phys. 122, 235902 (2017).

(68) "Superconductivity in FeH5" A. Majumdar, J. S. Tse, M. Wu, and Y. Yao, Phys. Rev. B 96, 201107(R) (2017).

(67) "Novel boron channel-based structure of boron carbide at high pressures" X. Zhang, Y. Zhao, M. Zhang, H. Liu, Y. Yao, T. Cheng, and H. Chen, J. Phys.: Condens. Matter 29, 455401 (2017).

(66) "Modulated structure calculated for superconducting hydrogen sulfide" A. Majumdar, J. S. Tse, and Y. Yao, Angew. Chem. Int. Ed. 56, 11390 (2017).

(65) "New multifunctional tungsten nitride with energetic N6 and extreme hardness predicted from first principles" Q. Li, L. Sha, C. Zhu, and Y. Yao, Europhys. Lett. 118, 46001 (2017).

(64) "High-pressure phase transition of alkali metal–transition metal deuteride Li2PdD2" Y. Yao, E. Stavrou, A. F. Goncharov, A. Majumdar, H. Wang, V. B. Prakapenka, A. Epshteyn, and A. P. Purdy, J. Chem. Phys. 146, 234506 (2017).

(63) "Pressure-induced polymorphic, optical, and electronic transitions of formamidinium lead iodide perovskite" P. Wang, J. Guan, D. T. K. Galeschuk, Y. Yao, C. F. He, S. Jiang, S. Zhang, Y. Liu, M. Jin, C. Jin, and Y. Song, J. Phys. Chem. Lett. 8, 2119 (2017).

(62) "Piezochromism and structural and electronic properties of benz[a]anthracene under pressure" W. Cai, R. Zhang, Y. Yao, and S. Deemyad, Phys. Chem. Chem. Phys. 19, 6216 (2017).

2016

(61) "Coexistence of superconductivity and superhardness in beryllium hexaboride driven by inherent multicenter bonding" L. Wu, B. Wan, H. Liu, H. Gou, Y. Yao, Z. Li, J. Zhang, F. Gao, and H.-k. Mao, J. Phys. Chem. Lett. 7, 4898 (2016).

(60) "Structures of nanoalloy clusters AunAln (n = 1-10) and the growth patterns to the bulk phase" X. Wang, A. A. Adeleke, W. Cao, Y. Luo, M. Zhang, and Y. Yao, J. Phys. Chem. C 120, 25588 (2016).

(59) "Crystal structures and dynamical properties of dense CO2" X. Yong, H. Liu, M. Wu, Y. Yao, J. S. Tse, R. Diaz, and C.-S. Yoo, Proc. Natl. Acad. Sci. USA 113, 11110 (2016).

(58) "High-pressure X-ray diffraction, Raman, and computational studies of MgCl2 up to 1 Mbar: Extensive pressure stability of the β-MgCl2 layered structure" E. Stavrou, Y. Yao, J. Zaug, S. Bastea, B. Kalkan, Z. Konopkova, and M. Kunz, Sci. Rep. 6, 30631 (2016).

Featured in spectroscopyNOW, ScienceDaily

(57) "Stable calcium nitrides at ambient and high pressures" S. Zhu, F. Peng, H. Liu, A. Majumdar, T. Gao, and Y. Yao, Inorg. Chem. 55, 7550 (2016).

(56) "A new allotrope of nitrogen as high-energy density material" M. J. Greschner, M. Zhang, A. Majumdar, H. Liu, F. Peng, J. S. Tse, and Y. Yao, J. Phys. Chem. A 120, 2920 (2016).

(55) "High pressure structural changes in aluminium triiodide: A first principles study" A. Majumdar, D. D. Klug, and Y. Yao, J. Chem. Phys. 144, 124507 (2016).

(54) "Prediction of a novel stable half-metal ferromagnetic BaCl solid" M. J. Greschner, D. D. Klug, and Y. Yao, Phys. Rev. B 93, 094428 (2016).

(53) "High-pressure structural study of MnF2" E. Stavrou, Y. Yao, A. F. Goncharov, Z. Konopkova, and C. Raptis, Phys. Rev. B 93, 054101 (2016).

(52) "Pressure-driven suppression of the Jahn-Teller effects and structural changes in cupric oxide" M. J. Greschner, N. Chen, and Y. Yao, J. Phys.: Cond. Matt. 28, 025401 (2016).

2015

(51) "Structures and stability of novel transition-metal (M = Co, Rh, Co and Ir) borides" Y. Wang, L. Wu, Y. Lin, Q. Hu, Z. Li, H. Liu, Y. Zhang, H. Gou, Y. Yao, J. Zhang, F. Gao, and H.-k. Mao, Phys. Rev. B 92, 174106 (2015).

(50) "Ambient-pressure polymerization of carbon anions in the high-pressure phase Mg2C" S. Stefanoski, H. Liu, Y. Yao, and T. A. Strobel, Inorg. Chem. 54, 10761-10765 (2015).

(49) "Hydrogen segregation and its roles in structural stability and metallization: silane under pressure" W. Cui, J. Shi, H. Liu, Y. Yao, H. Wang, T. Iitaka, and Y. Ma, Sci. Rep. 5, 13039 (2015).

(48) "Crystalline LiN5 predicted from first-principles as a possible high-energy material" F. Peng, Y. Yao, H. Liu, and Y. Ma, J. Phys. Chem. Lett. 6, 2363-2366 (2015).

(47) "Theoretical predictions of novel superconducting phases of BaGe3 stable at atmospheric and high pressures" E. Zurek and Y. Yao, Inorg. Chem. 54, 2875-2884 (2015).

(46) "Stable structures of He and H2O at high pressure" H. Liu, Y. Yao, and D. D. Klug, Phys. Rev. B 91, 014102 (2015).

(45) "Exotic stable cesium polynitrides at high pressure" F. Peng, Y. Han, H. Liu, and Y. Yao, Sci. Rep. 5, 16902 (2015).

2014

(44) "Dihydrogen bonding in compressed ammonia borane and its roles in structural stability" Y. Yao, X. Yong, J. S. Tse, and M. J. Greschner, J. Phys. Chem. C 118, 29591-29598 (2014).

(43) "Metallization and superconductivity of BeH2 under high pressure" Z. Wang, Y. Yao, L. Zhu, H. Liu, T. Iitaka, H. Wang, and Y. Ma, J. Chem. Phys. 140, 142707 (2014).

(42) "Thermodynamic ground state of MgB6 predicted from first principles structure search methods" H. Wang, K. A. LeBlanc, B. Gao, and Y. Yao, J. Chem. Phys. 140, 044710 (2014).

2013

(41) "Hidden thermodynamic ground state of calcium diazenide" H. Wang, Y. Yao, Y. Si, Z. Wu, and G. Vaitheeswaran, J. Phys. Chem. C 118, 650-656 (2013).

(40) "Stable structures of tantalum at high temperature and high pressure" Y. Yao and D. D. Klug, Phys. Rev. B 88, 054102 (2013).

(39) "B4 − B1 phase transition of GaN under isotropic and uniaxial compression" Y. Yao and D. D. Klug, Phys. Rev. B 88, 014113 (2013).

(38) "Pressure induced dimer to ionic insulator and metallic structural changes in Al2Br6" Y. Yao and D. D. Klug, J. Chem. Phys. 138, 094501 (2013). Selected as a Cover Article

Publications at the National Research Council of Canada

(37) "High-pressure phases of lithium borohydride LiBH4: A first-principles study" Y. Yao and D. D. Klug, Phys. Rev. B 86, 064107 (2012).

(36) "Reconstructive structural phase transitions in dense Mg" Y. Yao and D. D. Klug, J. Phys.: Cond. Matt. 24, 265401 (2012).

Featured in IOP Lab Talk

(35) "Structural phase transitions in Si under hydrostatic and uniaxial compression" Y. Yao and D. D. Klug, Phys. Rev. B 85, 214122 (2012).

(34) "Structural phase transitions induced by pressure in ammonium borohydride" R. Flacau, Y. Yao, D. D. Klug, S. Desgreniers, C. I. Ratcliffe, Phys. Chem. Chem. Phys. 14, 7005-7011 (2012). Highlighted in CLS 2012 Research Report

(33) "Prediction of a bcc–hcp phase transition for Sn: A first-principles study" Y. Yao and D. D. Klug, Soild State Commun. 151, 1873-1876 (2011).

(32) "BH3 under pressure: leaving the molecular diborane motif" Y. Yao amd R. Hoffmann, J. Am. Chem. Soc. 133, 21002-21009 (2011).

(31) "Pressure-induced formation of molecular B2X4(μ-X)2 (X = Cl, Br, I) species" S. Patchkovskii, D. D. Klug, and Y. Yao, Inorg. Chem. 50, 10472-10475 (2011).

(30) "Dimerization of boron triiodide at high pressure" Y. Yao and D. D. Klug, R. Martoňák, and S. Patchkovskii, Phys. Rev. B 83, 214105 (2011).

(29) "High-pressure phase transition and metallization in Ar(H2)2" Y. Yao and D. D. Klug, Phys. Rev. B 83, 020105(R) (2011).

(28) "Metallization of solid hydrogen: the challenge and possible solutions" D. D. Klug and Y. Yao, Phys. Chem. Chem. Phys. 13, 16999-17006 (2011).

(27) "Silane plus molecular hydrogen as a possible pathway to metallic hydrogen" Y. Yao and D. D. Klug, Proc. Nat. Acad. Sci. 107, 20893-20898 (2010).

(26) "Consecutive Peierls distortions and high-pressure phase transitions in YH3" Y. Yao and D. D. Klug, Phys. Rev. B 81, 140104(R) (2010).

(25) "Stability of simple cubic calcium at high pressure: A first-principles study" Y. Yao, R. Martoňák, S. Patchkovskii, and D. D. Klug, Phys. Rev. B 82, 094107 (2010).

(24) "Structure and dynamics of ammonium borohydride" R. Flacau, C. I. Ratcliffe, S. Desgreniers, Y. Yao, D. D. Klug, P. Pallister, I. L. Moudrakovski, and J. A. Ripmeester, Chem. Commun. 46, 9164-9166 (2010).

(23) "Structure and electronic properties of BaH2 at high pressure" J. S. Tse, Z. Song, Y. Yao, J. S. Smith, S. Desgreniers, and D. D. Klug, Solid State Commun. 149, 2009, 1944-1946 (2009).

(22) "Crystal and electronic structure of superhard BC5: first-principles structural optimizations" Y. Yao, J. S. Tse, and D. D. Klug, Phys. Rev. B 80, 094106 (2009).

(21) "Structural prediction and phase transformation mechanisms in calcium at high pressure" Y. Yao, D. D. Klug, J. Sun, and R. Martoňák, Phys. Rev. Lett. 103, 055503 (2009).

(20) "Effect of pressure on the iron arsenide superconductor Lix FeAs (x = 0.8, 1.0, 1.1)" S. J. Zhang, X. C. Wang, R. Sammynaiken, J. S. Tse, L. X. Yang, Z. Li, Q. Q. Liu, S. Desgreniers, Y. Yao, H. Z. Liu, and C. Q. Jin, Phys. Rev. B 80, 014506 (2009).

(19) "Comment on “New metallic carbon crystal”" Y. Yao, J. S. Tse, J. Sun, D. D. Klug, R. Martoňák, and T. Iitaka. Phys. Rev. Lett. 102, 229601 (2009).

(18) "Structures of insulating phases of dense lithium" Y. Yao, J. S. Tse, and D. D. Klug, Phys. Rev. Lett. 102, 115503 (2009).

Publications during graduate studies

(17) "Core effects on the energetics of solid Li at high pressure" Y. Yao, J. S. Tse, Z. Song, and D. D. Klug, Phys. Rev. B 79, 092103 (2009).

(16) "Superconductivity in lithium under high pressure investigated with density functional and Eliashberg theory" Y. Yao, J. S. Tse, K. Tanaka, F. Marsiglio, and Y. Ma, Phys. Rev. B 79, 054524 (2009). Editor's Suggestion

(15) "Electronic structure of ε-oxygen at high pressure: GW calculations" J. S. Tse, D. D. Klug, Y. Yao, and S. Desgreniers, Phys. Rev. B 78, 132101 (2008).

(14) "Structures and superconducting properties of the high-pressure IV and V phases of calcium from first principles" Y. Yao, J. S. Tse, Z. Song, D. D. Klug, J. Sun, and Y. Le Page, Phys. Rev. B 78, 054506 (2008).

(13) "Bonding in the epsilon-phase of high pressure oxygen" J. S. Tse, Y. Yao, D. D. Klug, and S. Desgreniers, J. Phys.: Conf. Series 121, 012006 (2008).

(12) "Superconductivity in hydrogen dominant materials: silane" M. I. Eremets, I. A. Trojan, S. A. Medvedev, J. S. Tse, and Y. Yao, Science 319, 1506-1509 (2008).

Featured in ScienceDaily, UofS Research

(11) "Metastable high-pressure single-bonded phases of nitrogen predicted via genetic algorithm" Y. Yao, J. S. Tse, and K. Tanaka, Phys. Rev. B 77, 052103 (2008).

(10) "Pressure-induced structural transformation in solid xenon studied by Raman spectroscopy" H. Shimizu, N. Wada, T. Kume, S. Sasaki, Y. Yao, and J. S. Tse, Phys. Rev. B 77, 052101 (2008).

(9) "Structure and spectroscopic properties of dense solid hydrogen at 160 GPa" J. S. Tse, D. D. Klug, Y. Yao, Y. Le Page, and J. R. Rodgers, Solid State Commun. 145, 5-10 (2008).

(8) "Pressure-induced hydrogen-dominant metallic state in aluminum hydride" I. Goncharenko, M. I. Eremets, M. Hanfland, J. S. Tse, M. Amboage, Y. Yao, and I. A. Trojan, Phys. Rev. Lett. 100, 045504 (2008).

(7) "Superconductivity in high-pressure solids" J. S. Tse, Y. Yao, and Y. Ma, J. Phys.: Cond. Matt. 19, 425208 (2007).

(6) "Structural and electronic properties of pristine and Ba‐doped clathrate‐like carbon fullerenes" J. Yang, J. S. Tse, Y. Yao, and T. Iitaka, Angew. Chem. Int. Ed. 46, 6275-6277 (2007). Featured in Riken Research

(5) "Superconductivity in high-pressure SiH4" Y. Yao, J. S. Tse, Y. Ma, and K. Tanaka, Europhys. Lett. 78, 37003 (2007).

(4) "Electron-phonon coupling in the high-pressure hcp phase of xenon: A first-principles study" Y. Yao and J. S. Tse, Phys. Rev. B 75, 134104 (2007).

(3) "Novel superconductivity in metallic SnH4 under high pressure" J. S. Tse, Y. Yao, and K. Tanaka, Phys. Rev. Lett. 98, 117004 (2007).

(2) "Collapse and revival of a single-Cooper-pair box in a single-mode quantized field" Y. Yao, J. Zou, and B. Shao, Chin. Phys. 12, 649 (2003).

(1) "Dynamic behaviour of a single-Cooper-pair box in a single-mode quantized field with dissipation" Y. Yao, J. Zou, and B. Shao, Chin. Phys. 11, 1200 (2002).