理论与材料计算-论文著作

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Superconductivity of K-Y-H hydrides under high pressure [2021年]
Theoretical study on the Y-Ba-H hydrides at high pressure [2020年]
Theoretical investigation of real-time charge dynamics in open systems coupled to bulk materials [2019年]
Theoretical Study on Fe-Se-H Hydrides under High Pressure [2019年]
Benchmark of correlation matrix renormalization method in molecule calculations [2019年]
Theoretical study on nanostructural modifications of the Si (111) surface [2019年]
Novel superconducting structures of BH2 under high pressure [2019年]
Room-Temperature Ferromagnetism in Sulfur-Doped Graphdiyne Semiconductors [2019年]
Ultrafast dynamics of solvated electrons at anatase TiO2/H2O interface [2019年]
Theoretical Study on UH4, UH8 and UH10 at High Pressure [2018年]
Structures and Superconducting Properties of Ultra-Hydrogen-Rich Selenium Hydride H6Se [2018年]
A stable C2/m phase of H2S at 150–175 Gpa [2018年]
Structure and Reactivity of Anatase TiO2(001)-(1 × 4) Surface [2018年]
Stability and superconducting properties of GaH5 at high pressure [2017年]
Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles [2017年]
Theoretical Prediction of Si2-Si33 Absorption Spectra [2017年]
Theoretical search for possible Au-Si crystal structures using a genetic algorithm [2017年]
High Pressure Structures of Yttrium Hydrides [2017年]
Hybrid silicon–carbon nanostructures for broadband optical absorption [2017年]
How Big Does a Si Nanocluster Favor Bulk Bonding Geometry? [2016年]

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