1.2k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- 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
6 papers · 1 filter
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…
A Perspective on Deep Learning for Molecular Modeling and Simulations
Jun Zhang, Yao-Kun Lei, Zhen Zhang +6
Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vi…
Anisotropic carrier mobility of distorted Dirac cones: theory and application
Ting Cheng, Haifeng Lang, Zhenzhu Li +2
We have theoretically investigated the intrinsic carrier mobility in semimetals with distorted Dirac cones under both longitudinal and transverse acoustic phonon scattering. An ana…
Mobility anisotropy of two-dimensional semiconductors
Haifeng Lang, Shuqing Zhang, Zhirong Liu
The carrier mobility of anisotropic two-dimensional (2D) semiconductors under longitudinal acoustic (LA) phonon scattering was theoretically studied with the deformation potential…
Facile implementation of integrated tempering sampling method to enhance the sampling over a broad range of temperatures
Peng Zhao, Li Jiang Yang, Yi Qin Gao +1
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new vers…
Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit
Ji Xu, Ying Ren, Wei Ge +3
Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or te…