RESEARCH PAPER · Journal of Chemical Theory and Computation · 2026
PNcsp+: A Periodic Number-Based Crystal Structure Prediction Method Enhanced by Machine Learning
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A Brief Review of Density Functional Theory and Machine Learning Insights into Pristine, Binary, and Ternary CdS-Based Photocatalysts for Efficient Water Splitting
Catalysts · 2026-07-29
Damen Nurgalieva, Mirat Karibayev, Saparbek Tugelbay, Yerbolat Kalpakov, Nursultan Mussakhanuly, Anuar Aldongarov, Shih‐Wen Chen, Жамбул Керимкулов, Galiya Baisalova, Sergei Piskunov
Read original paper ↗ ·A Dual-Mode Crystal Structure Prediction Framework for Fixed Element Sets and Fixed Structural Prototypes
Inorganic Chemistry · 2026-08-31
Chenglong Qin, Xiangyan Luo, Z.T. Fan, Qunchao Fan
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