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2026-03-30
Ergen Bao, Wenjing Xu, Hui Ma, Yueqi Si, Ijaz Shahid, Yutong Huo, Peitao Liu, Yan Sun, Xing-Qiu Chen
npj Computational Materials, Published online: 30 March 2026; doi:10.1038/s41524-026-02047-4 Microkinetic modeling of acidic corrosion from first principles and machine-learning molecular dynamics
2026-03-30
Jin Huang, Jiangheng Yang, Shijie Jia, Junhui Wang, Fei Yan, Zhipeng Wang, Hua Chen, Jiajia Liao, Min Liao, Yichun Zhou
npj Computational Materials, Published online: 30 March 2026; doi:10.1038/s41524-026-02046-5 From ultrathin to bulk: decoding thickness-unrestricted ferroelectricity in Y:HfO 2 via first-principles
2026-03-28
Haowei Xu, Olivia Schneble, Rafael Jaramillo, Marek Polański, Ju Li
npj Computational Materials, Published online: 28 March 2026; doi:10.1038/s41524-026-02040-x Prediction of ambient-pressure high-temperature superconductivity in electronically modified transition-metal hydrides
2026-03-27
Xin Zhong, Yifan Li, Timm John
npj Computational Materials, Published online: 27 March 2026; doi:10.1038/s41524-026-02056-3 A general purposed machine learning interatomic potential for Mg-Al-Si-O system suitable for Earth materials at high pressure and temperature conditions