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Publications

Representative Publications

  • "Efficient crystal structure prediction based on the symmetry principle" Yu Han, Chi Ding, Junjie Wang*, Hao Gao*, Jiuyang Shi, Shaobo Yu, Qiuhan Jia, Shuning Pan & Jian Sun* Nature Computational Science, 5, 255–267 (2025).
  • "Phase transitions and dimensional cross-over in layered confined solids" Yong Wang, Junjie Wang, Ge Yao, Zheyong Fan*, Enzo Granato, Michael Kosterlitz*, Tapio Ala-Nissila, Roberto Car, and Jian Sun* PNAS 122, e2502980122 (2025).
  • "Nanosecond structural evolution in shocked coesite" Xiaokang Feng, Shuning Pan, Kento Katagiri, Jiuyang Shi, Jia Qu, Keita Nonaka, Cong Liu, Liang Sun, Pinwen Zhu, Norimasa Ozaki, Takayoshi Sano, Yuichi Inubushi, Kohei Miyanishi, Keiichi Sueda, Tadashi Togashi, Makina Yabashi, Toshinori Yabuuchi, Hirotaka Nakamura, Yoichiro Hironaka, Yuhei Umeda, Yusuke Seto, Takuo Okuchi, Jian Sun*, Toshimori Sekine*, Wenge Yang* Science Advances 11, eads3139 (2025).
  • "E(n)-Equivariant cartesian tensor message passing interatomic potential"Junjie Wang, Yong Wang, Haoting Zhang, Ziyang Yang, Zhixin Liang, Jiuyang Shi, Hui-Tian Wang, Dingyu Xing & Jian Sun*Nature Communications 15, 7607 (2024).
  • "General-purpose machine-learned potential for 16 elemental metals and their alloys"Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eric Lindgren, Yong Wang, Shunda Chen*, Ke Xu, Ting Liang, Penghua Ying, Nan Xu, Zhiqiang Zhao, Jiuyang Shi, Junjie Wang, Shuang Lyu, Zezhu Zeng, Shirong Liang, Haikuan Dong, Ligang Sun, Yue Chen, Zhuhua Zhang, Wanlin Guo, Ping Qian, Jian Sun*, Paul Erhart*, Tapio Ala-Nissila, Yanjing Su* & Zheyong Fan*Nature Communications 15, 10208 (2024).
  • "Record-High Superconducting Transition Temperature in a Ti1–xMnx Alloy with the Rich Magnetic Element Mn"Ying-Jie Zhang, Yijie Zhu, Qing Li*, Zhe-Ning Xiang, Tianheng Huang, Jian Sun*, Hai-Hu Wen*J. Am. Chem. Soc. 146, 30, 21110–21119 (2024).
  • "All-Single Bonds Fused N18 Macro-Rings and N8 Cagelike Building Blocks Stabilized in Lanthanum Supernitrides"Yuchen Zhang, Chi Ding, Kexin Zhang, Anna Pakhomova, Su Chen, Yingji Ding, Shuqing Jiang, Xiaoli Huang*, Jian Sun*, Tian Cui*J. Am. Chem. Soc. 146, 41, 28174–28181 (2024).
  • "Double-Shock Compression Pathways from Diamond to BC8 Carbon" Jiuyang Shi, Zhixing Liang, Junjie Wang, Shuning Pan, Chi Ding, Yong Wang, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. Lett. 131, 146101 (2023).
  • "Record High 36 K Transition Temperature to the Superconducting State of Elemental Scandium at a Pressure of 260 GPa" Jianjun Ying*, Shiqiu Liu, Qing Lu, Xikai Wen, Zhigang Gui, Yuqing Zhang, Xiaomeng Wang, Jian Sun*, and Xianhui Chen* Phys. Rev. Lett. 130, 256002 (2023).
  • "Magnesium oxide-water compounds at megabar pressure and implications on planetary interiors" Shuning Pan, Tianheng Huang, Allona Vazan, Zhixin Liang, Cong Liu, Junjie Wang, Chris J. Pickard, Hui-Tian Wang, Dingyu Xing & Jian Sun* Nature Communications 14, 1165 (2023).
  • "Excitonic insulator to superconductor phase transition in ultra-compressed helium" Cong Liu, Ion Errea, Chi Ding, Chris Pickard, Lewis J. Conway, Bartomeu Monserrat, Yue-Wen Fang, Qing Lu, Jian Sun*, Jordi Boronat & Claudio Cazorla* Nature Communications 14, 4458 (2023).
  • "Collective motion in hcp-Fe at Earth's inner core conditions" Youjun Zhang, Yong Wang, Yuqian Huang, Junjie Wang, Zhixin Liang, Long Hao, Zhipeng Gao, Jun Li*, Qiang Wu, Hong Zhang, Yun Liu, Jian Sun*, Jung-Fu Lin* Proc. Natl. Acad. Sci. U.S.A. 120, e2309952120 (2023).
  • "MAGUS: machine learning and graph theory assisted universal structure searcher" Junjie Wang, Hao Gao, Yu Han, Chi Ding, Shuning Pan, Yong Wang, Qiuhan Jia, Hui-Tian Wang, Dingyu Xing, and Jian Sun* National Science Review 10, nwad128, (2023).
  • "Pressure Stabilized Lithium-Aluminum Compounds with Both Superconducting and Superionic Behaviors" Xiaomeng Wang, Yong Wang, Junjie Wang, Shuning Pan, Qing Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. Lett. 129, 246403 (2022).
  • "Superionic Silica-Water and Silica-Hydrogen Compounds in the Deep Interiors of Uranus and Neptune" Hao Gao, Cong Liu, Jiuyang Shi, Shuning Pan, Tianheng Huang, Xiancai Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. Lett. 128, 035702 (2022).
  • "Mixed coordination silica at megabar pressure" Cong Liu, Jiuyang Shi, Hao Gao, Junjie Wang, Yu Han, Xiancai Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. Lett. 126, 035701 (2021).
  • "Electronically driven 1D cooperative diffusion in a simple cubic crystal" Yong Wang, Junjie Wang, Andreas Hermann, Cong Liu, Hao Gao, Erio Tosatti, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. X 11, 011006 (2021).
  • "Tungsten hexanitride with single-bonded armchair-like hexazine structure at high pressure" Nilesh P. Salke*, Kang Xia, Suyu Fu, Youjun Zhang, Eran Greenberg, Vitali B. Prakapenka, Jin Liu*, Jian Sun*, Jung-Fu Lin* Phys. Rev. Lett. 126, 065702 (2021).
  • "Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature" Cong Liu, Hao Gao, Andreas Hermann, Yong Wang, Maosheng Miao, Chris J. Pickard, Richard J. Needs, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. X, 10, 021007 (2020).
  • "Coexistence of plastic and partially diffusive phases in a helium-methane compound" Hao Gao, Cong Liu, Andreas Hermann, Richard J. Needs, Chris J. Pickard, Hui-Tian Wang, Dingyu Xing, and Jian Sun* National Science Review 7, 1540 (2020).
  • "Multiple superionic states in helium-water compounds" Cong Liu, Hao Gao, Yong Wang, Richard J. Needs, Chris J. Pickard, Jian Sun*, Hui-Tian Wang*, Dingyu Xing Nature Physics, 15, 1065 (2019).
  • "Superconducting single-layer T-graphene and novel synthesis routes" Qinyan Gu, Dingyu Xing, Jian Sun* Chin. Phys. Lett. (Express letter) 36, 097401 (2019).
  • "A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure search" Kang Xia, Hao Gao, Cong Liu, Jianan Yuan, Jian Sun*, Hui-Tian Wang*, Dingyu Xing Sci. Bull. 63, 817 (2018).
  • "Pressure-induced new topological Weyl Semimetal phase in TaAs" Y. H. Zhou, P. C. Lu, Y. P. Du, X. D. Zhu, G. H. Zhang, R. R. Zhang, D. X. Shao, X. L. Chen, X. F. Wang, M. L. Tian, J. Sun*, X. G. Wan*, Z. R. Yang*, W. G. Yang*, Y. H. Zhang & D. Y. Xing Phys. Rev. Lett. 117, 146402 (2016).
  • "Pressure-induced superconductivity in a three-dimensional topological material ZrTe5" Y.H. Zhou, J.F. Wu, W. Ning, N.N. Li, Y.P. Du, X.L. Chen, R.R. Zhang, Z.H. Chi, X.F. Wang, X.D. Zhu, P.C. Lu, C. Ji, X.G. Wan, Z.R. Yang*, J. Sun*, W.G. Yang*, M.L. Tian*, Y.H. Zhang, H.-K. Mao* Proc. Natl. Acad. Sci. U.S.A. 113, 2904 (2016).
  • "Understanding THz Spectra of Aqueous Solutions: Glycine in Light and Heavy Water" J. Sun, G. Niehues, H. Forbert, D. Decka, G. Schwaab, D. Marx, and M. Havenith* J. Am. Chem. Soc. 136, 5031 (2014).
  • "Stable all nitrogen metallic salt at terapascal pressures" J. Sun*, M. Martinez-Canales*, D. D. Klug, C. J. Pickard, R. J. Needs Phys. Rev. Lett. 111, 175502 (2013).
  • "Persistence and eventual demise of oxygen molecules at terapascal pressures" J. Sun* , M. Martinez-Canales, D. D. Klug, C. J. Pickard, R. J. Needs Phys. Rev. Lett. 108, 045503 (2012).
  • "Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure" J. Sun* , D. D. Klug, C. J. Pickard, R. J. Needs* Phys. Rev. Lett. 106, 145502 (2011).
  • "High Pressure Polymeric Phases of Carbon Dioxide" J. Sun* , D. D. Klug, R. Martonak, J. A. Montoya, M. -S. Lee, S. Scandolo, E. Tosatti Proc. Natl. Acad. Sci. U.S.A. 106, 6077 (2009).

Full List

    2025

  • "Efficient crystal structure prediction based on the symmetry principle"Yu Han, Chi Ding, Junjie Wang*, Hao Gao*, Jiuyang Shi, Shaobo Yu, Qiuhan Jia, Shuning Pan & Jian Sun*Nature Computational Science 5, 255 (2025).
  • "Phase transitions and dimensional cross-over in layered confined solids" Yong Wang, Junjie Wang, Ge Yao, Zheyong Fan*, Enzo Granato, Michael Kosterlitz*, Tapio Ala-Nissila, Roberto Car, and Jian Sun* PNAS 122, e2502980122 (2025).
  • "Nanosecond structural evolution in shocked coesite" Xiaokang Feng, Shuning Pan, Kento Katagiri, Jiuyang Shi, Jia Qu, Keita Nonaka, Cong Liu, Liang Sun, Pinwen Zhu, Norimasa Ozaki, Takayoshi Sano, Yuichi Inubushi, Kohei Miyanishi, Keiichi Sueda, Tadashi Togashi, Makina Yabashi, Toshinori Yabuuchi, Hirotaka Nakamura, Yoichiro Hironaka, Yuhei Umeda, Yusuke Seto, Takuo Okuchi, Jian Sun*, Toshimori Sekine*, Wenge Yang* Science Advances 11, eads3139 (2025).
  • "Prediction on a Missing Ferroelectric Butterfly Phosphorus Allotrope and Its Energy-Favorable Low-Dimensional Forms"Yu Han, Hao Gao, Shaobo Yu, Qiuhan Jia, Zhixin Liang, Yunlong Wang, Chi Ding*, Junjie Wang*, Jian Sun*J. Phys. Chem. Lett. 16, 2029 (2025).

    2024

  • "E(n)-Equivariant cartesian tensor message passing interatomic potential" Junjie Wang, Yong Wang, Haoting Zhang, Ziyang Yang, Zhixin Liang, Jiuyang Shi, Hui-Tian Wang, Dingyu Xing & Jian Sun* Nature Communications 15, 7607 (2024).
  • "General-purpose machine-learned potential for 16 elemental metals and their alloys" Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eric Lindgren, Yong Wang, Shunda Chen*, Ke Xu, Ting Liang, Penghua Ying, Nan Xu, Zhiqiang Zhao, Jiuyang Shi, Junjie Wang, Shuang Lyu, Zezhu Zeng, Shirong Liang, Haikuan Dong, Ligang Sun, Yue Chen, Zhuhua Zhang, Wanlin Guo, Ping Qian, Jian Sun*, Paul Erhart*, Tapio Ala-Nissila, Yanjing Su* & Zheyong Fan* Nature Communications 15, 10208 (2024).
  • "Record-High Superconducting Transition Temperature in a Ti1–xMnx Alloy with the Rich Magnetic Element Mn" Ying-Jie Zhang, Yijie Zhu, Qing Li*, Zhe-Ning Xiang, Tianheng Huang, Jian Sun*, Hai-Hu Wen* J. Am. Chem. Soc. 146, 30, 21110–21119 (2024).
  • "All-Single Bonds Fused N18 Macro-Rings and N8 Cagelike Building Blocks Stabilized in Lanthanum Supernitrides" Yuchen Zhang, Chi Ding, Kexin Zhang, Anna Pakhomova, Su Chen, Yingji Ding, Shuqing Jiang, Xiaoli Huang*, Jian Sun*, Tian Cui* J. Am. Chem. Soc. 146, 41, 28174–28181 (2024).
  • "Two-Dimensional M-Chalcogene Family with Tunable Superconducting, Topological, and Magnetic Properties" Chi Ding*, Qing Lu, Dexi Shao, Zhongwei Zhang, Yu Han, Junjie Wang, Jian Sun* Nano Lett., 24, 9953 (2024).
  • "Superconductivity in Monolayer Carbon Allotropes with High Thermal Stability" Kang Xia*, Xiaolong Yu, Chi Ding, Qing Lu, Zhongwei Zhang, Jian Sun* Nano Lett. 24, 38, 11865–11872 (2024).
  • "Superconductivity up to 14.2 K in MnB4 Under Pressure" Zhe-Ning Xiang, Ying-Jie Zhang, Qing Lu, Qing Li,* Yiwen Li, Tianheng Huang, Yijie Zhu,Yongze Ye, Jian Sun* and Hai-Hu Wen* Adv. Mater. 2024, 2416882 (2024).
  • "Quasi-2D spin-Peierls transition through interstitial anionic electrons in K(NH3)2" Chi Ding, Qing Lu, Zhaopeng Guo, Tianheng Huang, Junjie Wang, Yu Han, Dingyu Xing, Jian Sun* Science Bulletin 69, 1027-1036 (2024).
  • "Shock compression pathways to pyrite silica from machine learning simulations" Shuning Pan, Jiuyang Shi, Zhixin Liang, Cong Liu,* Junjie Wang, Yong Wang, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. B 110, 224101 (2024).
  • "Crystal structure prediction of lithium-beryllium alloys under pressure with distinctive electronic and dynamic behaviors" Zhongwei Zhang, Qing Lu, Chi Ding, Tianheng Huang, Yijie Zhu, Yu Han, Junjie Wang*, Xiaomeng Wang, and Jian Sun* Phys. Rev. B 110, 174101 (2024).
  • "Prediction of ambient superconductivity in ternary thorium-silicon superhydrides with a breathing kagome lattice" Xiaomeng Wang, Chi Ding, Qing Lu, Tianheng Huang, Yuhang Li, Junjie Wang*, Yu Han, Dingyu Xing, and Jian Sun* Phys. Rev. B 110, 024513 (2024).
  • "Superconducting, plastic, and superionic states driven by four-membered lithium rings in a high-pressure lithium-lead compound" Qing Lu, Chi Ding*, Qiuhan Jia, Shuning Pan, Jiuyang Shi, Yu Han, Junjie Wang, Xiaomeng Wang, Dingyu Xing, and Jian Sun* Phys. Rev. B 109, L180507 (2024).
  • "Topological electride of 𝑡-YCl" Yiwei Liang, Xinyan Lin, Biao Wan, Zhaopeng Guo, Xuyan Cao, Dexi Shao*, Jian Sun*, and Huiyang Gou* Phys. Rev. Research 6, 023249 (2024).
  • "Enhancement of superconducting transition temperature and exotic stoichiometries in the Lu−S system under high pressure" Juefei Wu, Bangshuai Zhu, Chi Ding, Dexi Shao, Cuiying Pei, Qi Wang, Jian Sun*, and Yanpeng Qi* Phys. Rev. Research 6, 023177 (2024).

    2023

  • "Double-Shock Compression Pathways from Diamond to BC8 Carbon"Jiuyang Shi, Zhixin Liang, Junjie Wang, Shuning Pan, Chi Ding, Yong Wang, Hui-Tian Wang, Dingyu Xing, and Jian Sun*Phys. Rev. Lett. 131, 146101 (2023).
  • "Magnesium oxide-water compounds at megabar pressure and implications on planetary interiors"Shuning Pan, Tianheng Huang, Allona Vazan, Zhixin Liang, Cong Liu, Junjie Wang, Chris J. Pickard, Hui-Tian Wang, Dingyu Xing & Jian Sun*Nature Communications 14, 1165 (2023).
  • "Excitonic insulator to superconductor phase transition in ultra-compressed helium"Cong Liu, Ion Errea, Chi Ding, Chris Pickard, Lewis J. Conway, Bartomeu Monserrat, Yue-Wen Fang, Qing Lu, Jian Sun*, Jordi Boronat & Claudio Cazorla*Nature Communications 14, 4458 (2023).
  • "Record High 36 K Transition Temperature to the Superconducting State of Elemental Scandium at a Pressure of 260 GPa"Jianjun Ying*, Shiqiu Liu, Qing Lu, Xikai Wen, Zhigang Gui, Yuqing Zhang, Xiaomeng Wang, Jian Sun* , and Xianhui Chen*Phys. Rev. Lett. 130, 256002 (2023).
  • "MAGUS: machine learning and graph theory assisted universal structure searcher"Junjie Wang, Hao Gao, Yu Han, Chi Ding, Shuning Pan, Yong Wang, Qiuhan Jia, Hui-Tian Wang, Dingyu Xing, and Jian Sun* ,National Science Review 10, nwad128, (2023).
  • "Collective motion in hcp-Fe at Earth's inner core conditions"Youjun Zhang, Yong Wang, Yuqian Huang, Junjie Wang, Zhixin Liang, Long Hao, Zhipeng Gao, Jun Li*, Qiang Wu, Hong Zhang, Yun Liu, Jian Sun* , Jung-Fu Lin*PNAS 120, e2309952120 (2023).
  • "Modulating Charge-Density Wave Order and Superconductivity from Two Alternative Stacked Monolayers in a Bulk 4Hb-TaSe2 Heterostructure via Pressure" Limin Yan, Chi Ding, Mingtao Li, Ruilian Tang, Wan Chen, Bingyan Liu, Kejun Bu, Tianheng Huang, Dongzhe Dai, Xiaobo Jin, Xiaofan Yang, Erjian Cheng, Nana Li, Qian Zhang, Fengliang Liu, Xuqiang Liu, Dongzhou Zhang, Shuailing Ma, Qiang Tao, Pinwen Zhu, Shiyan Li, Xujie Lü, Jian Sun*, Xin Wang*, and Wenge Yang* Nano Lett. 23 (6), 2121–2128 (2023).
  • "Absence of near-ambient superconductivity in LuH2±xNy" Xue Ming, Ying-Jie Zhang, Xiyu Zhu, Qing Li, Chengping He, Yuecong Liu, Tianheng Huang, Gan Liu, Bo Zheng, Huan Yang, Jian Sun, Xiaoxiang Xi & Hai-Hu Wen Nature, 620, 72–77 (2023).
  • "Purely single-bonded spiral nitrogen chains stabilized by trivalent lanthanum ions" Chi Ding, Jianan Yuan, Yu Han, Zhongwei Zhang, Qiuhan Jia, Junjie Wang, Jian Sun* J. Chem. Phys. 159, 184703 (2023).
  • "Prediction of surface reconstructions using MAGUS" Yu Han, Junjie Wang, Chi Ding, Hao Gao, Shuning Pan, Qiuhan Jia, and Jian Sun* J. Chem. Phys. 158, 174109 (2023).
  • "Pressure-induced ferroelectric and anti-ferroelectric phase transitions in LaN" C. Ding, J. Yuan, B. H. Cogollo-Olivo, Y. Wang, X. Wang, and Jian Sun* Sci. China-Phys. Mech. Astron. 66, 228211 (2023).
  • "Single-bonded nitrogen chain and porous nitrogen layer via Ce–N compounds" Chi Ding, Jianan Yuan, Xiaomeng Wang, Tianheng Huang, Yunlong Wang, and Jian Sun* Mater. Adv. 4, 2162 (2023).
  • "Pressure-Induced Superconductivity and Topological Quantum Phase Transitions in the Topological Semimetal ZrTe2" Shihao Zhu, Juefei Wu, Peng Zhu, Cuiying Pei, Qi Wang, Donghan Jia, Xinyu Wang, Yi Zhao, Lingling Gao, Changhua Li, Weizheng Cao, Mingxin Zhang, Lili Zhang, Mingtao Li, Huiyang Gou, Wenge Yang, Jian Sun, Yulin Chen, Zhiwei Wang,* Yugui Yao, and Yanpeng Qi* Adv. Sci. 2023, 2301332 (2023).
  • "Pressure-induced superconductivity in topological heterostructure (PbSe)5(Bi2Se3)6" Cuiying Pei, Peng Zhu, Bingtan Li, Yi Zhao, Lingling Gao, Changhua Li, Shihao Zhu, Qinghua Zhang, Tianping Ying, Lin Gu, Bo Gao, Huiyang Gou, Yansun Yao, Jian Sun, Hanyu Liu, Yulin Chen, Zhiwei Wang*, Yugui Yao, and Yanpeng Qi* Sci. China Mater. 66, 2822–2828 (2023).

    2022

  • "Pressure Stabilized Lithium-Aluminum Compounds with Both Superconducting and Superionic Behaviors" Xiaomeng Wang, Yong Wang, Junjie Wang, Shuning Pan, Qing Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. Lett. 129, 246403 (2022).
  • "Superionic Silica-Water and Silica-Hydrogen Compounds in the Deep Interiors of Uranus and Neptune" Hao Gao, Cong Liu, Jiuyang Shi, Shuning Pan, Tianheng Huang, Xiancai Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. Lett. 128, 035702 (2022).
  • "Metallic Aluminum Suboxides with Ultrahigh Electrical Conductivity at High Pressure" Tianheng Huang, Cong Liu, Junjie Wang, Shuning Pan, Yu Han, Chris J. Pickard, Ravit Helled, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Research 2022, 9798758 (2022).
  • "Partially Diffusive Helium-Silica Compound under High Pressure" Cong Liu, Junjie Wang, Xin Deng, Xiaomeng Wang, Chris J. Pickard, Ravit Helled, Zhongqing Wu, Hui-Tian Wang, Dingyu Xing, and Jian Sun*
    Chin. Phys. Lett. 39, 076101 (2022). (Express Letter)
  • "High Energy Density Polymeric Nitrogen Nanotubes inside Carbon Nanotubes" Chi Ding, Junjie Wang, Yu Han, Jianan Yuan, Hao Gao, and Jian Sun*
    Chin. Phys. Lett. 39, 036101 (2022). (Express Letter)
  • "Temperature-induced electride transition in dense lithium" Yong Wang, Junjie Wang, Andreas Hermann, Shuning Pan, Jiuyang Shi, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. B 105, 214101 (2022).
  • "Electronic and superconducting properties of hydrogenated graphene from first-principles calculations" Qing Lu, Chi Ding, Xiaomeng Wang, Tong Chen and Jian Sun* New J. Phys. 24, 113013 (2022).
  • "Atomic-Scale Pentagraphene Ribbons Stabilized with Alkali Metals under Moderate Pressures" Kang Xia*, Chi Ding, Jianan Yuan, Cong Liu, Hao Gao, and Jian Sun* Inorg. Chem. 61, 18229–18237 (2022).
  • "Route to a novel tetragonal carbon allotrope via T-carbon" Chi Ding, Kang Xia, Jianan Yuan, Jiuyang Shi, Qing Lu, Beatriz H. Cogollo-Olivo, Jian Sun* Diamond & Related Materials 124, 108895 (2022).
  • "GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations" Zheyong Fan*, Yanzhou Wang, Penghua Ying, Keke Song, Junjie Wang, Yong Wang, Zezhu Zeng, Ke Xu, Eric Lindgren, J. Magnus Rahm, Alexander J. Gabourie, Jiahui Liu, Haikuan Dong, Jianyang Wu, Yue Chen, Zheng Zhong, Jian Sun*, Paul Erhart*, Yanjing Su*, and Tapio Ala-Nissila J. Chem. Phys. 157, 114801 (2022).
  • "High-energy-density metal nitrides with armchair chains" Jianan Yuan, Kang Xia, Chi Ding, Xiaomeng Wang, Qing Lu, and Jian Sun* Matter and Radiation at Extremes 7, 038402 (2022).
  • "Pressure-induced phase transitions in the Zr𝑋𝑌 (𝑋 = Si, Ge, Sn; 𝑌 = S, Se, Te) family compounds" Qun Chen, Juefei Wu, Tong Chen, Xiaomeng Wang, Chi Ding, Tianheng Huang, Qing Lu, and Jian Sun* Chin. Phys. B 31, 056201 (2022).
  • "Critical topology and pressure-induced superconductivity in the van der Waals compound AuTe2Br" Erjian Cheng, Xianbiao Shi*, Limin Yan, Tianheng Huang, Fengliang Liu, Wenlong Ma, Zeji Wang, Shuang Jia, Jian Sun, Weiwei Zhao, Wenge Yang*, Yang Xu* & Shiyan Li* npj Quantum Materials 7, 93 (2022).

    2021

  • "Mixed coordination silica at megabar pressure" Cong Liu, Jiuyang Shi, Hao Gao, Junjie Wang, Yu Han, Xiancai Lu, Hui-Tian Wang, Dingyu Xing, Jian Sun* Phys. Rev. Lett. 126, 035701 (2021).
  • "Tungsten hexanitride with single-bonded armchair-like hexazine structure at high pressure" Nilesh P. Salke*, Kang Xia, Suyu Fu, Youjun Zhang, Eran Greenberg, Vitali B. Prakapenka, Jin Liu*, Jian Sun*, Jung-Fu Lin* Phys. Rev. Lett. 126, 065702 (2021).
  • "Electronically driven 1D cooperative diffusion in a simple cubic crystal" Yong Wang, Junjie Wang, Andreas Hermann, Cong Liu, Hao Gao, Erio Tosatti, Hui-Tian Wang, Dingyu Xing, Jian Sun* Phys. Rev. X 11, 011006 (2021).
  • "Enhancing Crystal Structure Prediction by Decomposition and Evolution Schemes based on Graph Theory" Hao Gao, Junjie Wang, Yu Han, Jian Sun* Fundamental Research 1, 466 (2021).
  • "Pressure-induced structural and electronic transitions in InTeI" Xiaomeng Wang, Tong Chen, Beatriz H. Cogollo-Olivo, Chi Ding, Tianheng Huang, Qing Lu, Jian Sun* Phys. Rev. B 104, 064104 (2021).
  • "Icosahedral silicon boride: A potential hybrid photovoltaic-thermoelectric for energy harvesting" Kang Xia, Qun Chen, Hao Gao, Xiaolei Feng, Jianan Yuan, Cong Liu, Simon A. T. Redfern, Jian Sun* Phys. Rev. Mater. 5, 115402 (2021).
  • "High-energy-density pentazolate salts: CaN10 and BaN10" Jianan Yuan, Kang Xia, JueFei Wu, Jian Sun* Sci. Chin. Phys., Mech. & Astro. 64, 218211 (2021).
  • "Topological insulators in the NaCaBi family with large spin-orbit coupling gaps" Dexi Shao, Zhaopeng Guo, Xianxin Wu, Simin Nie, Jian Sun*, Hongming Weng, Zhijun Wang* Phys. Rev. Research 3, 013278 (2021).
  • "Negative linear compressibility and unusual dynamic behavior of NaB3" Xin-Ling He, Shu-Ning Pan, Yue Chen, Xiao-Ji Weng, Zifan Wang, Dongli Yu, Xiao Dong*, Jian Sun*, Yongjun Tian, Xiang-Feng Zhou* Phys. Rev. Mater. 5, 035002 (2021).
  • "Epitaxial Growth of Single-Phase 1T'-WSe2 Monolayer with Assistance of Enhanced Interface Interaction" Wang Chen, Mengli Hu, Junyu Zong, Xuedong Xie, Qinghao Meng, Fan Yu, Li Wang, Wei Ren, Aixi Chen, Gan Liu, Xiaoxiang Xi, Fang-Sen Li, Jian Sun, Junwei Liu,* and Yi Zhang* Adv. Mater. 33, 2004930 (2021).

    2020

  • "Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature" Cong Liu, Hao Gao, Andreas Hermann, Yong Wang, Maosheng Miao, Chris J. Pickard, Richard J. Needs, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Phys. Rev. X 10, 021007 (2020).
  • "Coexistence of plastic and partially diffusive phases in a helium-methane compound" Hao Gao, Cong Liu, Andreas Hermann, Richard J. Needs, Chris J. Pickard, Hui-Tian Wang, Dingyu Xing, and Jian Sun* National Science Review 7, 1540 (2020).
  • "Determining dimensionalities and multiplicities of crystal nets" Hao Gao, Junjie Wang, Zhaopeng Guo, Jian Sun* npj Comput. Mater. 6, 143 (2020).
  • "Van Hove singularity arising from Mexican-hat-shaped inverted bands in the topological insulator Sn-doped Bi1.1Sb0.9Te2S" Wenchao Jiang, Bowen Li, Xiaomeng Wang, Guanyu Chen, Tong Chen, Ying Xiang, Wei Xie, Yaomin Dai*, Xiyu Zhu, Huan Yang, Jian Sun*, and Hai-Hu Wen* Phys. Rev. B 101, 121115(R) (2020).
  • "Prediction of quasi-one-dimensional superconductivity in metastable two-dimensional boron" Tong Chen, Qinyan Gu, Qun Chen, Xiaomeng Wang, Chris J. Pickard, Richard J. Needs, Dingyu Xing, and Jian Sun* Phys. Rev. B 101, 054518 (2020).
  • "Ferromagnetic Semiconducting VI3 Single-Chain Nanowire" Zhaopeng Guo, Qun Chen, Jianan Yuan, Kang Xia, Xiaomeng Wang, and Jian Sun* J. Phys. Chem. C 124, 2096−2103 (2020).
  • "Proton-assisted growth of ultra-flat graphene films" Guowen Yuan, Dongjing Lin, Yong Wang, Xianlei Huang, Wang Chen, Xuedong Xie, Junyu Zong, Qian-Qian Yuan, Hang Zheng, Di Wang, Jie Xu, Shao-Chun Li, Yi Zhang, Jian Sun, Xiaoxiang Xi, & Libo Gao* Nature 577, 204 (2020).
  • "Pressure engineering of the Dirac fermions in quasi-one-dimensional Tl2Mo6Se6" Ziwan Song, Bin Li, Chunqiang Xu, Sixuan Wu, Bin Qian, Tong Chen, Pabitra K Biswas, Xiaofeng Xu, Jian Sun J. Phys.: Condens. Matter 32, 21 (2020).
  • "Ferromagnetic MnSn Monolayer Epitaxially Grown on Silicon Substrate" Qian-Qian Yuan, Zhaopeng Guo, Zhi-Qiang Shi, Hui Zhao, Zhen-Yu Jia, Qianjin Wang, Jian Sun, Di Wu, Shao-Chun Li* Chin. Phys. Lett., 37, 7 (2020).
  • "Evidence for magnon-phonon coupling in the topological magnet Cu3TeO6" Song Bao, Zhengwei Cai, Wenda Si, Wei Wang, Xiaomeng Wang, Yanyan Shangguan, Zhen Ma, Zhao-Yang Dong, Ryoichi Kajimoto, Kazuhiko Ikeuchi, Shun-Li Yu, Jian Sun, Jian-Xin Li, and Jinsheng Wen Phys. Rev. B 101, 214419 (2020).
  • "Electron-phonon coupling and superconductivity in the doped topological crystalline insulator (Pb0.5Sn0.5)1−xInxTe" A. Sapkota, Y. Li, B. L. Winn, A. Podlesnyak, G. Y. Xu, Z. J. Xu, K. J. Ran, T. Chen, J. Sun, J. S. Wen, L. H. Wu, J. H. Yang, Q. Li, G. D. Gu, and J. M. Tranquada Phys. Rev. B 102, 104511 (2020).
  • "Pressure-induced superconductivity in a shandite compound Pd3Pb2Se2 with the Kagome lattice" F. H. Yu, X. Y. Hua, T. Chen, J. Sun, M. Z. Shi, W. Z. Zhuo, D. H. Ma, H. H. Wang, J. J. Ying, and X. H. Chen New J. Phys. 22, 123013 (2020).

    2019

  • "Multiple superionic states in helium-water compounds" Cong Liu, Hao Gao, Andreas Hermann, Yong Wang, Maosheng Miao, Chris J. Pickard, Richard J. Needs, Hui-Tian Wang, Dingyu Xing, and Jian Sun* Nature Physics 15, 1065 (2019).
  • "Experimental evidence of crystal symmetry protection for the topological nodal line semimetal state in ZrSiS" C. C. Gu, J. Hu, X. L. Chen, Z. P. Guo, B. T. Fu, Y. H. Zhou, C. An, Y. Zhou, R. R. Zhang, C. Y. Xi, Q. Y. Gu, C. Park, H. Y. Shu, W. G. Yang, L. Pi, Y. H. Zhang, Y. G. Yao, Z. R. Yang*, J. H. Zhou*, Jian Sun*, Z. Q. Mao*, M. L. Tian* Phys. Rev. B 100, 205124 (2019).
  • "Predictions on High-Power Trivalent Metal Pentazolate Salts" Kang Xia, Jianan Yuan, Xianxu Zheng, Cong Liu, Hao Gao, Qiang Wu, and Jian Sun* J. Phys. Chem. Lett. 10, 6166−6173 (2019).
  • "Superconducting single-layer T-graphene and novel synthesis routes" Qinyan Gu, Dingyu Xing, Jian Sun* Chin. Phys. Lett. (Express letter) 36, 097401 (2019).
  • "Ground states of Au2Pb and pressure-enhanced superconductivity" Juefei Wu, Zili Feng, Jinghui Wang, Qun Chen, Chi Ding, Tong Chen, Zhaopeng Guo, Jinsheng Wen, Youguo Shi, Dingyu Xing, Jian Sun* Phys. Rev. B 100, 060103 (Rapid Commun.) (2019).
  • "The influence of tensile strain on water adsorbed on Fe (100) surface: Surface chemistry aspect of stress corrosion cracking" Weijia Liu, Jian Sun*, Cheng Ye Appl. Surf. Sci. 481, 192 (2019).
  • "Improve the performance of machine-learning potentials by optimizing descriptors" Hao Gao, Junjie Wang, and Jian Sun* J. Chem. Phys. 150, 244110 (2019).
  • "Robust double Weyl semimetal phase in a nonmagnetic hexagonal lattice system" Penchao Lu, Tong Chen, Dexi Shao, Zhaopeng Guo, Xiaomeng Wang, and Jian Sun* Phys. Rev. B 99, 165119 (2019).
  • "Composite topological nodal lines penetrating the Brillouin zone in orthorhombic AgF2" Dexi Shao, Huaiqiang Wang, Tong Chen, Penchao Lu, Qinyan Gu, Li Sheng, Dingyu Xing, and Jian Sun* npj Comput. Mater. 5, 53 (2019).
  • "Pressure-Stabilized High-Energy-Density Alkaline-Earth-Metal Pentazolate Salts" Kang Xia, Xianxu Zheng, Jianan Yuan, Cong Liu, Hao Gao, Qiang Wu, and Jian Sun* J. Phys. Chem. C 123, 10205 (2019).
  • "Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides" Hao Gao, Jian Sun*, Chris J. Pickard, Richard J. Needs Phys. Rev. Mater. 3, 015002 (2019).
  • "Predicting three-dimensional icosahedron-based boron B-60" Xin-Ling He, Xi Shao, Tong Chen, Yu-Ke Tai, Xiao-Ji Weng, Qun Chen, Xiao Dong*, Guoying Gao, Jian Sun, Xiang-Feng Zhou*, Yongjun Tian, Hui-Tian Wang Phys. Rev. B 98, 184111 (2019).
  • "Growth and Thermo-driven Crystalline Phase Transition of Metastable Monolayer 1T'-WSe2 Thin Film" Wang Chen, Xuedong Xie, Junyu Zong, Tong Chen, Dongjin Lin, Fan Yu, Shaoen Jin, Lingjie Zhou, Jian Sun, Xiaoxiang Xi, Yi Zhang* Scientific Reports 9, 2685 (2019).

    2018

  • "A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure search" Kang Xia, Hao Gao, Cong Liu, Jianan Yuan, Jian Sun*, Hui-Tian Wang*, Dingyu Xing Sci. Bull. 63, 817 (2018).
  • "Pressure-induced structural and electronic transitions in bismuth iodide" Xiaomeng Wang, Juefei Wu, Jinghui Wang, Tong Chen, Hao Gao, Pengchao Lu, Qun Chen, Chi Ding, Jinsheng Wen, and Jian Sun* Phys. Rev. B 98, 174112 (2018).
  • "Anharmonic effect driven topological phase transition in PbO2 predicted by first-principles calculations" Tong Chen, Dexi Shao, Pengchao Lu, Xiaomeng Wang, Juefei Wu, Jian Sun*, and Dingyu Xing Phys. Rev. B 98, 144105 (2018).
  • "Unusual phonon density of states and response to the superconducting transition in the In-doped topological crystalline insulator Pb0.5Sn0.5Te" Kejing Ran, Ruidan Zhong, Tong Chen, Yuan Gan, Jinghui Wang, B. L. Winn, A. D. Christianson, Shichao Li, Zhen Ma, Song Bao, Zhengwei Cai, Guangyong Xu, J. M. Tranquada, Genda Gu, Jian Sun*, and Jinsheng Wen* Phys. Rev. B 97, 220502(R) (2018).
  • "Pressure-induced multibband superconductivity in pyrite PtBi2 with perfect electron-hole compensation" Xuliang Chen, Dexi Shao, Chuanchuan Gu, Yonghui Zhou, Chao An, Ying Zhou, Xiangde Zhu, Tong Chen, Mingliang Tian, Jian Sun*, and Zhaorong Yang* Phys. Rev. Mater. 2, 054203 (2018).
  • "Unveiling the charge density wave inhomogeneity and pseudogap state in 1T-TiSe2" K.-W. Zhang, C.-L. Yang, B. Lei, P.C. Lu, X.-B. Li, Z.-Y. Jia, Y.-H.Song, J. Sun, X. H. Chen, J.-X. Li*, S.-C. Li* Sci. Bull. 63, 426 (2018).
  • "Evidence for a Dirac nodal-line semimetal in SrAs3" S.C. Li, Z. P. Guo, D. Z. Fu, X.-C. Pan, J. H. Wang, K. J. Ran, S. Bao, Z. Ma, Z. W. Cai, R. Wang, R. Yu, J. Sun, F. Q. Song*, J. S. Wen* Sci. Bull. 63, 535 (2018).
  • "High-pressure phases of Weyl semimetals NbP, NbAs, TaP, and TaAs" Z.P. Guo, P. C. Lu, T. Chen, J. F. Wu, J. Sun*, D.Y. Xing Science China-Physics Mechanics & Astronomy 61, 038211 (2018).
  • "Nonsymmorphic symmetry protected node-line semimetal in the trigonal YH3" D. X. Shao, T, Chen, Qinyan Gu, Z. P. Guo, P. C. Lu, J. Sun*, L. Sheng, D.Y. Xing Scientific Reports 8, 1467 (2018).

    2017

  • "Superhard and Superconducting B6C" K. Xia, M. D. Ma, C. Liu, H. Gao, Q. Chen, J. L. He, Jian Sun*, H.-T. Wang, Y.J. Tian, D.Y. Xing Mat. Today Phys. 3, 76 (2017).
  • "High temperature superconducting phase of HBr under pressure predicted by first-principles calculations" Q.Y. Gu, P. C. Lu, K. Xia, Jian Sun*, D.Y. Xing Phys. Rev. B 96, 064517 (2017).
  • "Ground state structure of high-energy-density polymeric carbon monoxide" K. Xia, Jian Sun*, C. J. Pickard, D. D. Klug, R. J. Needs Phys. Rev. B 95, 144102 (2017).
  • "Strain-induced quantum topological phase transitions in Na3Bi" D.X. Shao, J.W. Ruan, J. F. Wu, T. Chen, Z.P. Guo, H.J. Zhang, Jian Sun*, L. Sheng, and D.Y. Xing Phys. Rev. B 96, 075112 (2017).
  • "Pressure-induced anomalous enhancement of insulating state and isosymmetric structural transition in quasi-one-dimensional TiS3" C. An#, P.C. Lu#, X.L. Chen, Y.H. Zhou, J.F. Wu, Y. Zhou, C.Y. Park, C.C. Gu, B.W. Zhang, Y.F. Yuan, Jian Sun*, Z.R. Yang* Phys. Rev. B 96, 134110 (2017).
  • "Topological Dirac line nodes and superconductivity coexist in SnSe at high pressure" X.L. Chen#, P.C. Lu#, X.F. Wang, Y. H. Zhou, C. An, Y. Zhou, C. Xian, H. Gao, Z.P. Guo, C.Y. Park, B.Y. Hou, K.L. Peng, X.Y. Zhou, Jian Sun*, Y.M. Xiong*, Z.R. Yang*, D.Y. Xing, Y.H. Zhang Phys. Rev. B 96, 165123 (2017).
  • "Silicon clathrates for photovoltaics predicted by a two-step crystal structure search" J.F. Wu, H. Gao, K. Xia, D.Y. Xing, Jian Sun* Appl. Phys. Lett. 111, 173904 (2017).
  • "Pressure-induced metallization and superconducting phase in ReS2" D.W. Zhou#, Y.H. Zhou#, C.Y. Pu, X.L. Chen, P.C. Lu, X.F. Wang, C. An, Y. Zhou, F. Miao, C.-H. Ho, Jian Sun*, Z.R. Yang and D.Y. Xing npj Quantum Materials 2, 19 (2017).
  • "Concurrence of superconductivity and structure transition in Weyl semimetal TaP under pressure" Y.F. Li, Y.H. Zhou, Z.P. Guo, F. Han, X.L. Chen, P.C. Lu, X.F. Wang, C. An, Y. Zhou, J. Xing, G. Du, X.Y. Zhu, H. Yang, Jian Sun*, Z.R. Yang*, W.G. Yang*, H.-K. Mao, Y.H. Zhang, H.-H. Wen* npj Quantum Materials 2, 66 (2017).
  • "Structural evolution behavior of manganese monophosphide under high pressure: experimental and theoretical study" Z.H. Yu, W. Wu, P.C. Lu, J.G. Zhao, J.G. Cheng, Q.Y. Hu, Y. Yuan, X. Li, C.Y. Pei, F.J. Chen, Z. P. Yan, S. Yan, K. Yang, Jian Sun*, J.L. Luo, L. Wang* J. Phys. Condens. Matter 29, 254002 (2017).
  • "Direct visualization of a two-dimensional topological insulator in the single-layer 1T'-WTe2" Z.Y. Jia, Y.H. Song, X.B. Li, K.J. Ran, P.C. Lu, H.J. Zheng, X.Y. Zhu, Z.Q. Shi, Jian Sun, J.S. Wen, D.Y. Xing, S.C. Li Phys. Rev. B 96, 041108 (2017).

    2016

  • "Pressure-induced new topological Weyl Semimetal phase in TaAs" Y. H. Zhou, P. C. Lu, Y. P. Du, X. D. Zhu, G. H. Zhang, R. R. Zhang, D.X. Shao, X.L. Chen, X.F. Wang, M.L. Tian, Jian Sun*, X.G. Wan*, Z.R. Yang*, W.G. Yang*, Y.H. Zhang & D.Y. Xing Phys. Rev. Lett. 117, 146402 (2016).
  • "Pressure-induced superconductivity in a three-dimensional topological material ZrTe5" Y.H. Zhou, J.F. Wu, W. Ning, N.N. Li, Y.P. Du, X.L. Chen, R.R. Zhang, Z.H. Chi, X.F. Wang, X.D. Zhu, P.C. Lu, C. Ji, X.G. Wan, Z.R. Yang*, Jian Sun*, W.G. Yang*, M.L. Tian*, Y.H. Zhang, H.-K. Mao* Proc. Natl. Acad. Sci. U.S.A. 113, 2904 (2016).
  • "Origin of superconductivity in the Weyl semimetal WTe2 under pressure" P.C. Lu, J.S. Kim, J. Yang, H. Gao, J.F. Wu, D.X. Shao, B. Li, D.W. Zhou, Jian Sun*, D. Akinwande, D.Y. Xing, and J.-F. Lin* Phys. Rev. B 94, 224512 (2016).
  • "Pressure Induced Enhancement of Superconductivity in LaRu2P2" B. X. Li#, P. C. Lu#, J. Z. Liu, Jian Sun*, S. Li, X. Y. Zhu, H. H. Wen* Sci. Rep. 6, 24479 (2016).
  • "Phonon density of states of single-crystal SrFe2As2 across the collapsed phase transition at high pressure" Y. Q. Wang, P. C. Lu, J. J. Wu, J. Liu, X. C. Wang, J. Y. Zhao, W. Bi, E. E. Alp, C. Y. Park, D. Popov, C. Q. Jin, Jian Sun*, J. F. Lin* Phys. Rev. B 94, 014516 (2016).
  • "Nanocrystalline tin oxide: Possible origin of its weak ferromagnetism deduced from nuclear magnetic resonance and X-ray photoelectron spectroscopies" F. Zhang, YD Lian, M. Gu*, J. Yu, T.B. Tang, Jian Sun, W.Y. Zhang Phys. Lett. A 380, 3138 (2016).

    2015

  • "Novel electronic and phonon-related properties of the newly discovered silicide superconductor Li2IrSi3" H.Y. Lu, N.N. Wang, L. Geng, S. Chen, Y. Yang, W.J. Lu, W.S. Wang, Jian Sun EPL 110, 17003 (2015).
  • "Solvation shell resolved THz spectra of simple aqua ions - distinct distance- and frequency-dependent contributions of solvation shells" M. Smiechowski, Jian Sun, H. Forbert, D. Marx Phys. Chem. Chem. Phys., 17, 8323 (2015).
  • "Solvothermal Synthesis of Lateral Heterojunction Sb2Te3/Bi2Te3 Nanoplates" F.C. Fei, Z.X. Wei, Q.J. Wang, P.C. Lu, S.B. Wang, Y.Y. Qin, D.F. Pan, B. Zhao, X.F. Wang, Jian Sun, X.R. Wang, P. Wang, J.G. Wan, J.F. Zhou, M. Han, F.Q. Song*, B.G. Wang*, G.H. Wang Nano Lett. 15, 5905 (2015).

    2014

  • "Direct Band Gap Silicon Allotropes" Q. Q. Wang#, B. Xu#, Jian Sun#, H. Y. Liu, Z. S. Zhao, D. L. Yu, C. Z. Fan and J. L. He*
    J. Am. Chem. Soc. 136, 9826 (2014). (#共同一作)
  • "Novel structural phases and superconductivity of iridium telluride under high pressures" B. Li, G. Q. Huang, Jian Sun*, Z. W. Xing* Scientific Reports 4, 6433 (2014).
  • "Understanding THz Spectra of Aqueous Solutions: Glycine in Light and Heavy Water" Jian Sun, G. Niehues, H. Forbert, D. Decka, G. Schwaab, D. Marx, and M. Havenith* J. Am. Chem. Soc. 136, 5031 (2014).

    2013

  • "Stable all nitrogen metallic salt at terapascal pressures" Jian Sun*, M. Martinez-Canales*, D. D. Klug, C. J. Pickard, R. J. Needs Phys. Rev. Lett. 111, 175502 (2013).

    Before 2013

  • "Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water" M. Heyden*, Jian Sun, H. Forbert, G. Mathias, M. Havenith, and D. Marx J. Phys. Chem. Lett. 3, 2135 (2012).
  • "Persistence and eventual demise of oxygen molecules at terapascal pressures" Jian Sun*, M. Martinez-Canales, D. D. Klug, C. J. Pickard, R. J. Needs
    Phys. Rev. Lett. 108, 045503 (2012). (highlighted by
    http://www.eurekalert.org/pub_releases/2012-01/rb-oms013012.php http://phys.org/news/2012-01-oxygen-molecule-survives-enormously-high.html http://www.sciencedaily.com/releases/2012/01/120130093911.htm
    http://www.paneuropeannetworks.com/detail/news/simulations-show-complicated-behaviour-of-oxygen.html, etc.)
  • "Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure" Jian Sun*, D. D. Klug, C. J. Pickard, R. J. Needs*
    Phys. Rev. Lett. 106, 145502 (2011). (highlighted by Carnegie Institution of Washington - Deep Carbon Observatory:
    https://dco.gl.ciw.edu/elementary-combination-carbon-and-oxygen)
  • "Dissecting the THz spectrum of liquid water from first principles via correlations in time and space" M. Heyden, Jian Sun, S. Funkner, G. Mathias, H. Forbert, M. Havenith*, D. Marx
    Proc. Natl. Acad. Sci. U.S.A. 107, 12068 (2010). (highlighted by
    http://www.sciencedaily.com/releases/2010/06/100623085831.htm
    http://www.pro-physik.de/details/news/prophy13062news/news.html?laid=13062, etc.)
  • "Structural transformations in carbon under extreme pressure: Beyond diamond" Jian Sun*, D. D. Klug*, R. Martonak J. Chem. Phys. 130, 194512 (2009). [verified by experiment - Nature 589, 532 (2021)]
  • "Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics" Jian Sun*, D. Bousquet, H. Forbert, D. Marx J. Chem. Phys. 103, 114508 (2010). (selected into JCP: BioChemical Physics)
  • "Structural Prediction and Phase Transformation Mechanisms in Calcium at High Pressure" Y. Yao, D. D. Klug*, Jian Sun, R. Martonak, Comment On Reply, Phys. Rev. Lett. 104, 209602 (2010).
  • "High Pressure Polymeric Phases of Carbon Dioxide" Jian Sun*, D. D. Klug, R. Martonak, J. A. Montoya, M.-S. Lee, S. Scandolo, E. Tosatti
    Proc. Natl. Acad. Sci. U.S.A. 106, 6077 (2009). (highlighted by
    http://phys.org/news157226016.html http://www.sciencedaily.com/releases/2009/03/090325132901.htm, etc.)
  • "Structural Prediction and Phase Transformation Mechanisms in Calcium at High Pressure" Y. Yao*, D. D. Klug*, Jian Sun, R. Martonak Phys. Rev. Lett. 103, 055503 (2009).
  • "New Metallic Carbon Crystal" Y. Yao, J. S. Tse*, Jian Sun, D. D. Klug, R. Martonak, and T. Iitaka, Comment on Phys. Rev. Lett. 102, 229601 (2009).
  • "A tetragonal phase of superhard BC2N" X. F. Zhou, Jian Sun, Q. R. Qian, X. J. Guo, Z. Y. Liu, Y. J. Tian, H. T. Wang∗ J. Appl. Phys. 105, 093521 (2009).
  • "High-pressure structures and vibrational spectra of barium fluoride: Results obtained under nearly hydrostatic conditions" J. S. Smith∗, S. Desgreniers, J. S. Tse, Jian Sun, D. D. Klug, Y. Ohishi Phys. Rev. B 79, 134104 (2009).
  • "Structures and superconducting properties of the high-pressure IV and V phases of calcium from first principles" Y. S. Yao, J. S. Tse∗, Z. Song, D. D. Klug, Jian Sun, Y. Le Page Phys. Rev. B 78, 054506 (2008).
  • "Most likely phase of superhard BC2N by ab initio calculations" X. F. Zhou, Jian Sun, H. T. Wang∗, et al Phys. Rev. B 76, 100101 (2007).
  • "Theoretical hardness of the cubic BC2N" X. J. Guo, Z. Y. Liu, X. G. Luo, D. L. Yu, J. L. He, Y. J. Tian∗, Jian Sun, and H. T. Wang Diamond Related Mater. 16, 526 (2007).
  • "Infrared and Raman spectra of β-BC2N from first-principles calculations" Jian Sun, X. F. Zhou, J. Chen, et al Phys. Rev. B 74, 193101 (2006).
  • "Chalcopyrite polymorph for superhard BC2N" Jian Sun, X. F. Zhou, G. R. Qian, et al Appl. Phys. Lett. 89, 151911 (2006).
  • "Ab initio study of structural and electronic properties of hexagonal BC2N" X. G. Luo, Z. Y. Liu, X. J. Guo, J. L. He, D. L. Yu, Y.J. Tian∗, Jian Sun, H. T. Wang Chin. Phys. Lett. 23, 2175 (2006).
  • "Bond ionicities and hardness of B13C2-like structured ByX crystals (X=C,N,O,P,As)" X. J. Guo, J. L. He, Z. Y. Liu, Y. J. Tian∗, Jian Sun and H. T. Wang Phys. Rev. B 73, 104115 (2006).
  • "First-principles study of electronic structure and optical properties of heterodiamond BC2N" Jian Sun, X. F. Zhou, Y. X. Fan, J. Chen, and H. T. Wang∗ et al. Phys. Rev. B 73, 045108 (2006).
  • "Ab initio investigations of optical properties of the high-pressure phases of ZnO" Jian Sun, H. T. Wang∗, J. L. He and Y. J. Tian Phys. Rev. B 71, 125132 (2005).
  • "Conical second harmonic generation in a two-dimensional chi((2)) photonic crystal: A hexagonally poled LiTaO3 crystal" P. Xu, S. H. Ji, S. N. Zhu∗, X. Q. Yu, Jian Sun, H. T. Wang, J. L. He, Y. Y. Zhu and N. B. Ming Phys. Rev. Lett. 93, 133904 (2004).
  • "High efficiency single- and dual-wavelength Nd : GdVO4 lasers pumped by a fiber-coupled diode" J. L. He∗, J. Du, Jian Sun, S. Liu, Y. X. Fan, H. T. Wang, L. H. Zhang, Y. Hang Appl. Phys. B-Lasers and Optics 79, 301 (2004).
  • "Optical properties of heterodiamond B2CN using first-principles calculations" Jian Sun, H. T. Wang∗, N. B. Ming, J. L. He and Y. J. Tian Appl. Phys. Lett. 84, 4544 (2004).