Bao, Nanyun, Tong, Qunchao, Guo, Fangyu, Zhang, Shen, Kang, Dongdong, Akinpelu, Akinwumi, Lv, Jian, Yao, Yansun, Dai, Jiayu (2023) Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study. Journal of Applied Physics, 133 (9) 95901 doi:10.1063/5.0138205

See Also

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	Akinpelu, Akinwumi; Yao, Yansun (2026) Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure. Chinese Physics B, 35 (5). doi:10.1088/1674-1056/ae27b7
	Zhang, Dandan, Akinpelu, Akinwumi, Zhang, Miao, Wang, Hui, Yao, Yansun (2024) Theoretical exploration of novel compounds in Sr(B,C) (x = 7,8) at high pressure. Physics Letters A, 516. 129643 doi:10.1016/j.physleta.2024.129643
	Kang, Dongdong, Dai, Jiayu, Yuan, Jianmin (2011) Changes of structure and dipole moment of water with temperature and pressure: A first principles study. The Journal of Chemical Physics, 135 (2). 24505pp. doi:10.1063/1.3608412
	Kang, Dongdong, Dai, Jiayu, Hou, Yong, Yuan, Jianmin (2010) Structure and vibrational spectra of small water clusters from first principles simulations. The Journal of Chemical Physics, 133 (1). 14302pp. doi:10.1063/1.3462278
	Chang, Xiaoju, Chen, Bo, Zeng, Qiyu, Wang, Han, Chen, Kaiguo, Tong, Qunchao, Yu, Xiaoxiang, Kang, Dongdong, Zhang, Shen, Guo, Fangyu, et al. (2024) Theoretical evidence of H-He demixing under Jupiter and Saturn conditions. Nature Communications, 15 (1). doi:10.1038/s41467-024-52868-4
	Guo, Fangyu, Chen, Bo, Zeng, Qiyu, Yu, Xiaoxiang, Chen, Kaiguo, Kang, Dongdong, Du, Yong, Wu, Jianhua, Dai, Jiayu (2023) Microstructure evolution under thermo-mechanical operating of rocksalt-structure TiN via neural network potential. The Journal of Chemical Physics, 159 (20) doi:10.1063/5.0171528
	Majumdar, Arnab, Klug, Dennis D., Yao, Yansun (2016) High pressure structural changes in aluminium triiodide: A first principles study. The Journal of Chemical Physics, 144 (12). 124507pp. doi:10.1063/1.4944086
	Adeleke, Adebayo A., Jossou, Ericmoore, Yao, Yansun (2017) Stable BaCl solid at high pressure: Prediction and characterization using first principles approach. Journal of Applied Physics, 122 (23). 235902pp. doi:10.1063/1.5006215
	Gao, Junze; Li, Yi; Han, Jinsen; Zhang, Shen; Zhao, Ruji; Wang, Hongrui; Wu, Ke; Tong, Qunchao; Dai, Jiayu (2025) Unveiling anisotropic and nonlinear electronic stopping in diamond under hydrogen irradiation: A real-time TDDFT study. The Journal of Chemical Physics, 163 (15). doi:10.1063/5.0293952
	Sun, Huayang, Kang, Dongdong, Dai, Jiayu, Ma, Wen, Zhou, Liangyuan, Zeng, Jiaolong (2016) First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime. The Journal of Chemical Physics, 144 (12). 124503pp. doi:10.1063/1.4943767