Pengyue Gao

5PUBLICATIONS
13CO-AUTHORS
Supramolecular chemistrySurface water hydrologyComputational chemistryCondensed matter modelling and density functional theory
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Publications (5)

|Mar 20, 2026
Pressure-Induced Discovery of a Topological Phase of Bi4Br4 with AA''-Stacking.

Honglin Li, Fuyi Wang, Zhenyu Wang

|Jun 04, 2025
Water-Hydroxyl Wetting Monolayer Predicted and Realized on a Hydrophobic Metal Surface.

Meiling Xu, Qiaoxiao Zhao, Zijia Liu

|Jul 19, 2022
Crystal Structure Prediction via Efficient Sampling of the Potential Energy Surface.

Yanchao Wang, Jian Lv, Pengyue Gao

|Jan 06, 2022
Pressure-stabilized high-energy-density material YN10.

Wencheng Lu, Kun Hao, Siyu Liu

|Sep 21, 2020
Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery.

Qunchao Tong, Pengyue Gao, Hanyu Liu

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Frequent Collaborators

4 joint publications

Jian Lv

4 joint publications

Yanchao Wang

2 joint publications

Yanming Ma

1 joint publications

Hanyu Liu