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Iscience|March 10, 2025
The superconductivity and electron-doping effect in MgP<sub>2</sub>H<sub>14</sub> hydridesJuan Gao, Qi-Jun Liu, Dai-He Fan, et al.Journal of Molecular Modeling|June 25, 2024
Structural and electronic properties of clathrate-like hydride: MH<sub>6</sub> and MH<sub>9</sub> (M = Sc, Y, La)Ying-Xi Luo, Juan Gao, Qi-Jun Liu, et al.Physical Chemistry Chemical Physics : PCCP|September 26, 2025
Superconductivity of ternary XBeH<sub>8</sub> hydrides (X = La, Ba, Pr, and Ac) under high pressureYing-Xi Luo, Ya-Le Tao, Dai-He Fan, et al.Iscience|August 26, 2024
Emerging superconductivity rules in rare-earth and alkaline-earth metal hydridesYa-Le Tao, Qi-Jun Liu, Dai-He Fan, et al.Physical Chemistry Chemical Physics : PCCP|October 21, 2024
Compressed Sr superconducting transition temperature up to 17.65 KYa-Le Tao, Qi-Jun Liu, Dai-He Fan, et al.Journal of Molecular Modeling|April 16, 2024
Structural, elastic, mechanical, electronic, and optical properties of cubic K<sub>2</sub>Pb<sub>2</sub>O<sub>3</sub> from first-principle studyQiao-Yan Cheng, Ya-Le Tao, Dai-He Fan, et al.Physical Chemistry Chemical Physics : PCCP|November 12, 2025
Pressure-induced superconductivity in alkaline earth metal halides Mg<sub>a</sub>X<sub>b</sub> (X = Br, I) from first principles calculationsShuang Zhao, Juan Gao, Zhen Jiao, et al.Physical Chemistry Chemical Physics : PCCP|December 12, 2019
Judging the phase transition pressure of the unknown parent phase if the resulting state is knownSheng-Hai Zhu, Han Qin, Wei Zeng, et al.Journal of Molecular Modeling|July 19, 2020
Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH<sub>3</sub>NO<sub>2</sub> surfacesZhi-Xin Bai, Wei Zeng, Bin Tang, et al.Journal of Molecular Modeling|September 7, 2022
The structural, mechanical and electronic properties of Ti-Al-based compounds by first-principles calculationsYi-Yu Su, Xue-Chen Liu, Wen-Xuan Zhou, et al.Pageof 2