Pengyue Gao

Interface structure prediction via CALYPSO method

Bo Gao, Pengyue Gao, Shaohua Lu et al. · Science Bulletin · 2019 · 294 citations

Engineering, Interface Structure Prediction, Numerical Simulation +7

A symmetry-orientated divide-and-conquer method for crystal structure prediction

Xuecheng Shao, Jian Lv, Peng Liu et al. · The Journal of Chemical Physics · 2022 · 121 citations · Full text

Symmetry Tree Graph, Crystal Structure, Engineering +12

Highly crystalline sodium manganese ferrocyanide microcubes for advanced sodium ion battery cathodes

Fangwei Peng, Lei Yu, Pengyue Gao et al. · Journal of Materials Chemistry A · 2019 · 117 citations · Full text

Materials Science, Chemical Engineering, Engineering +13

Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery

Qunchao Tong, Pengyue Gao, Hanyu Liu et al. · The Journal of Physical Chemistry Letters · 2020 · 100 citations

Engineering, Machine Learning, Machine Learning Tool +20

Phase stability, mechanical properties and electronic structures of Ti Al binary compounds by first principles calculations

Yongxin Jian, Zhifu Huang, Jiandong Xing et al. · Materials Chemistry and Physics · 2018 · 92 citations

Materials Science, Materials Engineering, Engineering +8