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Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6
Ning, Jinliang, Lane, Christopher, Barbiellini, Bernardo, Markiewicz, Robert S., Bansil, Arun, Ruzsinszky, Adrienn, Perdew, John P., Sun, Jianwei
Published in The Journal of chemical physics (14.02.2024)
Published in The Journal of chemical physics (14.02.2024)
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First-principles prediction of high-entropy-alloy stability
Feng, Rui, Liaw, Peter K., Gao, Michael C., Widom, Michael
Published in npj computational materials (21.11.2017)
Published in npj computational materials (21.11.2017)
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Optimized dispatch in a first-principles concentrating solar power production model
Wagner, Michael J., Newman, Alexandra M., Hamilton, William T., Braun, Robert J.
Published in Applied energy (01.10.2017)
Published in Applied energy (01.10.2017)
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Atomically Thin Semiconductor TiPtGe and Heterostructure of β‑Antimonene/TiPtGe: A First-Principles Study
Liu, Kai, Liu, Zhao, Wang, Jing, Song, Juntao, Liu, Ying
Published in Journal of physical chemistry. C (18.05.2023)
Published in Journal of physical chemistry. C (18.05.2023)
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First-principles study on the atomistic corrosion processes of iron
Chew, Khian-Hooi, Kuwahara, Riichi, Ohno, Kaoru
Published in Physical chemistry chemical physics : PCCP (17.01.2018)
Published in Physical chemistry chemical physics : PCCP (17.01.2018)
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First-Principles Study of FeB2 Monolayers as High-Capacity Electrode Materials for Mg-Ion Batteries
Luo, Shuang, Zhao, Jun, Wang, Yuhang, Zhang, Yaqin, Xiong, Yu, Ma, Ninggui, Fan, Jun
Published in Journal of physical chemistry. C (06.07.2023)
Published in Journal of physical chemistry. C (06.07.2023)
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Hydrogen evolution reaction in the hBNC/Janus MoSSe heterojunction: First-principles calculations
Tian, Lei, He, Chengyu, Peng, Min, Li, Xianrui
Published in International journal of hydrogen energy (22.03.2024)
Published in International journal of hydrogen energy (22.03.2024)
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Anharmonic and quantum effects in Pm 3̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study
Hou, Pugeng, Ma, Yao, Pang, Mi, Cai, Yongmao, Shen, Yuhua, Xie, Hui, Tian, Fubo
Published in The Journal of chemical physics (14.07.2024)
Published in The Journal of chemical physics (14.07.2024)
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Structural, electronic, optical, and mechanical properties of the all-inorganic lead-free metal halides double perovskites Cs2RbInX6 (X = Cl, Br, I): A first-principles based study
Luo, Muxuan, Luo, Jiaolian, Dong, Jialiang, Yang, Anqi, Xie, Zhenyu
Published in Materials science & engineering. B, Solid-state materials for advanced technology (01.04.2023)
Published in Materials science & engineering. B, Solid-state materials for advanced technology (01.04.2023)
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Bandgap engineering in MnPS3 and ZnPS3 for photocatalytic water splitting: A first-principles study
Zhang, Lihong, Guo, Xiangyu, Huang, Shiping
Published in International journal of hydrogen energy (03.08.2021)
Published in International journal of hydrogen energy (03.08.2021)
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