High‐Temperature Superconductivity in Perovskite Hydride Below 10 GPa by Mingyang Du, Hongyu Huang, Zihan Zhang, Min Wang, Hao Song, Defang Duan, Tian Cui

Subjects: “…first principles calculation…”
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Spin interactions in decorated graphene nanoflakes with two localized spin-1/2 entities by Toshikaze Kariyado

Subjects: “…Graphene, Nanoflake, Quantum spin, First-principles calculation…”
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Surface crystal-orientation-dependent second-order nonlinear optical properties of cubic boron arsenide (c-BAs) by Lipeng Zhu, Yachao Ma, Chuyi Zhou, Tanwen Lai, Aochi Jia, Yipeng Zheng, Kaili Ren, Dongdong Han, Jun Dong, Ze Xue, Yani Ren, Qiyi Zhao, Chuan He, Jiming Zheng

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Multifunctional energy storage and photoluminescence of Er-modified KNN-based transparent ferroelectric ceramics by Zhichao Gong, Haojie Yue, Kailing Fang, Kun Guo, Kang Li, Chong Guo, Huacheng Zhang, Ziliang Deng, Zhiyong Liu, Bing Xie, Pu Mao, Jinshan Lu, Shifeng Guo, Kui Yao, Francis Eng Hock Tay

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First-Principles Calculations for Glycine Adsorption Dynamics and Surface-Enhanced Raman Spectroscopy on Diamond Surfaces by Shiyang Sun, Chi Zhang, Peilun An, Pingping Xu, Wenxing Zhang, Yuan Ren, Xin Tan, Jinlong Yu

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First-Principles Calculations of the Effect of Ta Content on the Properties of UNbMoHfTa High-Entropy Alloys by Yue Lin, Tao Wang, Jintao Wang, Wanxiao Guo, Weiyi Li, Yuheng Li, Hongbo Qiu

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Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation by Tang C., Zhou P., Zhao D.D., Yuan X.M., Tang Y., Wang P.S., Hu B., Du Y., Xu H.H.

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Two-Dimensional Ferroelectric Materials: From Prediction to Applications by Shujuan Jiang, Yongwei Wang, Guangping Zheng

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Enhanced age-hardening in a lean Mg-Al-Ca-Mn alloy by trace silver addition by Zhao-Yuan Meng, Hai-Long Jia, Hong Ju, Shen-Bao Jin, Kai Guan, Cheng Wang, Min Zha, Hui-Yuan Wang

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Strength-thermal conductivity synergy of aluminum alloys revealed by Al–RE (RE = Ce, La, Gd, Y, Sm, Yb, Er) intermetallic compounds by Wen-jing Liu, Yuan-dong Li, Jin Qiu, Xiao-mei Luo, Hong-wei Zhou, Guang-li Bi, Ti-jun Chen

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Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations by Hu Z., Huang C., Tu J., Huang Y., Dong A.

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Thermal Methanol Synthesis from CO2 Using Cu/ZnO Catalysts: Insights from First‐Principles Calculations by Cong Xi, Yixin Nie, Hongjuan Wang, Cunku Dong, Jiuhui Han, Xi‐Wen Du

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Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment by Ming Yu, Xuechen Zhang, Wenhu Li, Taotao Ai, Hongfeng Dong, Zirun Yang

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Effect of the surface morphology of alkaline-earth metal oxides on the oxidative coupling of methane by Nobutsugu Hamamoto, Takakazu Kawahara, Ryoto Hagiwara, Kohei Matsuo, Kodai Matsukawa, Yoyo Hinuma, Takashi Toyao, Ken-Ichi Shimizu, Takashi Kamachi

Subjects: “…First-principles calculation…”
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Effect of solid solution rare earth (La, Ce, Y) on the mechanical properties of α-Fe by Bai Chunying, Bai Guojun, Liu Xiangjun, Wang Ting

Subjects: “…first-principles calculation…”
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First-Principles Study of Rh Segregation in the Au–Rh(111) Alloy with Adsorbed NO, CO, or O₂ by Yufeng Wen, Yanlin Yu, Huaizhang Gu, Yuexin Kang, Guoqi Zhao, Yuanxun Li, Qiuling Huang

Subjects: “…first-principles calculation…”
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Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide by Zhussupbek M. Salikhodzha, Guldari B. Bairbayeva, Raigul N. Kassymkhanova, Marina Konuhova, Keleshek B. Zhangylyssov, Elena Popova, Anatoli I. Popov

Subjects: “…first-principles calculation…”
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Epitaxy and transport properties of alkali-earth palladate thin films by Yusuke Kozuka, Taisuke T. Sasaki, Terumasa Tadano, Jun Fujioka

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Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering by Tian Chen, Lu Shen, Fuyuan Wang, Ping Jiang

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Effect of the modulation ratio on the interface structure of TiAlN/VN and TiAlN/NbN multilayers: first-principles investigations by YaDong Huang, ZheHui Li, DaKai Zhang, TaiYu Xiao, ZhiPeng Pi, FangSheng Mei

Subjects: “…first-principles calculation…”
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