NEW MULTIFUNCTIONAL TUNGSTEN NITRIDE WITH ENERGETIC N<SUB>6</SUB> AND EXTREME HARDNESS PREDICTED FROM FIRST PRINCIPLES Article Li Q., Sha L., Zhu C., Yao Y. EPL. Institute of Physics and IOP Publishing Limited. Vol. 118. 2017. 46001 p.
SINGLE-BONDED ALLOTROPE OF NITROGEN PREDICTED AT HIGH PRESSURE Article Adeleke A.A., Greschner M.J., Majumdar A., Yao Y., Wan B., Gou H., Liu H., Li Z. Physical Review B. Vol. 96. 2017. 224104 p.
STRUCTURES AND STABILITY OF NOVEL TRANSITION-METAL (M = CO, RH, CO AND IR) BORIDES Article Wang Y., Wu L., Zhang Y., Zhang J., Lin Y., Hu Q., Gou H., Mao H.K., Li Z., Gao F., Liu H., Yao Y. Physical Review B - Condensed Matter and Materials Physics. Vol. 92. 2015. 174106 p.
STABLE STRUCTURES OF HE AND H2 O AT HIGH PRESSURE Article Liu H., Yao Y., Klug D.D. Physical Review B - Condensed Matter and Materials Physics. Vol. 91. 2015. 014102 p.
AMBIENT-PRESSURE POLYMERIZATION OF CARBON ANIONS IN THE HIGH-PRESSURE PHASE MG<SUB>2</SUB>C Article Stefanoski S., Strobel T.A., Liu H., Yao Y. Inorganic Chemistry. Vol. 54. 2015. P. 10761-10765
CRYSTALLINE LIN<SUB>5</SUB> PREDICTED FROM FIRST-PRINCIPLES AS A POSSIBLE HIGH-ENERGY MATERIAL Article Peng F., Yao Y., Liu H., Ma Y. Journal of Physical Chemistry Letters. American Chemical Society. Vol. 6. 2015. P. 2363-2366
HYDROGEN SEGREGATION AND ITS ROLES IN STRUCTURAL STABILITY AND METALLIZATION: SILANE UNDER PRESSURE Article Cui W., Shi J., Wang H., Ma Y., Liu H., Yao Y., Iitaka T. Scientific Reports. Nature Publishing Group. Vol. 5. 2015. 13039 p.
THEORETICAL PREDICTIONS OF NOVEL SUPERCONDUCTING PHASES OF BAGE<SUB>3</SUB> STABLE AT ATMOSPHERIC AND HIGH PRESSURES Article Zurek E., Yao Y. Inorganic Chemistry. Vol. 54. 2015. P. 2875-2884
EXOTIC STABLE CESIUM POLYNITRIDES AT HIGH PRESSURE Article Peng F., Han Y., Liu H., Yao Y. Scientific Reports. Nature Publishing Group. Vol. 5. 2015. 16902 p.
DIHYDROGEN BONDING IN COMPRESSED AMMONIA BORANE AND ITS ROLES IN STRUCTURAL STABILITY Article Yao Y., Yong X., Tse J.S., Greschner M.J. Journal of Physical Chemistry C. Vol. 118. 2014. P. 29591-29598
METALLIZATION AND SUPERCONDUCTIVITY OF BEH<SUB>2</SUB> UNDER HIGH PRESSURE Article Wang Z., Zhu L., Wang H., Ma Y., Yao Y., Liu H., Iitaka T. The Journal of Chemical Physics. Vol. 140. 2014. 124707 p.
HIDDEN THERMODYNAMIC GROUND STATE OF CALCIUM DIAZENIDE Article Wang H., Si Y., Wu Z., Yao Y., Vaitheeswaran G. Journal of Physical Chemistry C. Vol. 118. 2014. P. 650-656
STRUCTURES OF INSULATING PHASES OF DENSE LITHIUM Article Yao Y., Klug D.D., Tse J.S. Physical Review Letters. Vol. 102. 2009. 115503 p.
STRUCTURE AND ELECTRONIC PROPERTIES OF BAH<SUB>2</SUB> AT HIGH PRESSURE Article Tse J.S., Song Z., Yao Y., Smith J.S., Desgreniers S., Klug D.D. Solid State Communications. Vol. 149. 2009. P. 1944-1946
SUPERCONDUCTIVITY IN LITHIUM UNDER HIGH PRESSURE INVESTIGATED WITH DENSITY FUNCTIONAL AND ELIASHBERG THEORY Article Yao Y., Tse J.S., Tanaka K., Marsiglio F., Ma Y. Physical Review B - Condensed Matter and Materials Physics. Vol. 79. 2009. 054524 p.