Beijing National Laboratory for Molecular Sciences

output

20062026

most citedRecent developments in the PySCF program package

1.2k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

Hailin Peng2 profiles21 · h 87
Jian Liu2 profiles16 · h 27
Zhongfan Liu10 · h 127
Hongqi Xu2 profiles9 · h 42
Congwei Tan8 · h 37
Xin He8 · h 9
Baihua Wu7 · h 7
Hong Jiang7 · h 36
Zhirong Liu6 · h 42
Jiangping Hu5 · h 58
Jinxiong Wu5 · h 22
Lijiang Yang5 · h 29

collaborating institutions

Peking UniversityCN103 papers
Chinese Academy of SciencesCN69 papers
University of Chinese Academy of SciencesCN33 papers
Institute of ChemistryCN27 papers
Institute of PhysicsPL27 papers
State Key Laboratory of Rare Earth Materials Chemistry and Application17 papers
University of Science and Technology of ChinaCN13 papers
Collaborative Innovation Center of Quantum MatterCN11 papers
Songshan Lake Materials LaboratoryCN11 papers
Beijing Academy of Quantum Information SciencesCN10 papers
State Key Laboratory for Structural Chemistry of Unstable and Stable Species8 papers
Beijing Normal UniversityCN7 papers

Showing 2025 · physics.comp-phShow all

1 paper · 2 filters

physics.comp-ph2025★ 1 cited

Large Language Models as AI Agents for Digital Atoms and Molecules: Catalyzing a New Era in Computational Biophysics

Yijie Xia, Xiaohan Lin, Zicheng Ma +9

In computational biophysics, where molecular data is expanding rapidly and system complexity is increasing exponentially, large language models (LLMs) and agent-based systems are f…