Author

Hua-Xu Gao

Observed name: HuaXu Gao

Observed institution: Guizhou University

ORCID: 0000-0002-5312-6219

Observed ORCID: 0000-0002-5312-6219

OpenAlex ID: A5041614939

First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb)

2022 · Qi-Qi Liang, De-Yuan Hu, et al. · Journal of Materials Research and Technology · 91

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Insights on structural, elastic, electronic, optical and thermodynamic properties and population analysis of double perovskite oxide Ba2MgXO6 (X = Se, Te)

2023 · Qi Dai, Qi-Qi Liang, et al. · Materials Science in Semiconductor Processing · 43

Electronic, structure, mechanical, optical, and thermodynamic properties of double perovskite oxides Ba2ScAsO6 and Ba2ScSbO6: A first-principles study

2024 · Qi Dai, Qi-Qi Liang, et al. · Journal of Physics and Chemistry of Solids · 38

Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations

2024 · Qi Dai, Qi-Qi Liang, et al. · Chemical Physics · 37

The structural, stability, electronic, optical and thermodynamic properties of Ba2AsXO6（X = V, Nb, Ta）double perovskite oxides: A First-Principles study

2024 · Qi Dai, Qi-Qi Liang, et al. · Inorganic Chemistry Communications · 29

First-principles study on the structural, electronic, elastic, optical and thermodynamic properties of double antiperovskites X6BiSbN2 (X = Mg, Ca, Sr)

2023 · Hua-Xu Gao, De-Yuan Hu, et al. · Journal of Physics and Chemistry of Solids · 28

Physical properties of novel double perovskite oxides Ba2AlXO6(X = Nb, Ta) by first-principle calculations

2024 · Qi Dai, Qi-Qi Liang, et al. · Materials Science in Semiconductor Processing · 27

A DFT study of sulforaphane adsorption on the group III nitrides (B12N12, Al12N12 and Ga12N12) nanocages

2023 · ShiQuan Wu, Li Li, et al. · Journal of Biomolecular Structure and Dynamics · 23

Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

2023 · ShiQuan Wu, Li Li, et al. · New Journal of Chemistry · 19

Density Functional Study of the adsorption behavior of 6-mercaptopurine on Primary, Si, Al and Ti doped C60 fullerenes

2022 · ShiQuan Wu, LiMin Lu, et al. · Chemical Physics Letters · 18

A DFT study of sulforaphane adsorbed on M12O12(M=Be, Mg and Ca) nanocages

2023 · ShiQuan Wu, Li Li, et al. · Materials Today Communications · 16

Density functional study of transition metal (Fe,Co,Ni)‐doped C60 fullerenes as 6‐thioguanine delivery system

2023 · ShiQuan Wu, Li Li, et al. · Applied Organometallic Chemistry · 13

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First-principles calculations to investigate elastic properties, chemical bonds, electronic properties, magnetic properties, and phonon spectrum of CuNFe3 and CuNCo3

2023 · Qi-Qi Liang, De-Yuan Hu, et al. · Journal of Materials Research and Technology · 11

Theoretical study on the adsorption of sulforaphane on B 12 N 12 -related nanocages based on density functional theory

2023 · ShiQuan Wu, Li Li, et al. · New Journal of Chemistry · 11

First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy

2024 · Qi-Qi Liang, Qi Dai, et al. · Results in Physics · 4

Predicting the structural, elastic, electronic, and optical properties of anti-perovskites X3SbP (X = Ca, Sr, Ba) via first-principles

2022 · Qi-Qi Liang, De-Yuan Hu, et al. · Chemical Physics Letters · 4

Density functional studies of probucol excited states and spectral properties

2023 · ShiQuan Wu, LiMin Lu, et al. · The European Physical Journal D · 1

Corrigendum to “Predicting the structural, elastic, electronic, and optical properties of anti-perovskites X3SbP (X = Ca, Sr, Ba) via first-principles” [Chem. Phys. Lett. 808 (2022) 140127]

2023 · Qi-Qi Liang, De-Yuan Hu, et al. · Chemical Physics Letters

A Dft Study on the Excited States and Active Sites of Gefitinib

2023 · ZhiQiao Chen, Shi-quan Wu, et al. · SSRN Electronic Journal

Density Functional Studies on the excited states and active sites of sulforaphane

2022 · ShiQuan Wu, Li-Min Lu, et al.

Works count: 20

Citation count: 413

H-index: 12

I10-index: 14