1 citations · 2 across the 5 of their papers we have counts for
5 papers
Extracting a nitrile-centered, ether-assisted motif hierarchy for lithium-battery electrolyte design from billion-scale molecular space
Yifeng Xia, Guanghui Wang, Sining Wang +4
Designing electrolyte molecules for lithium batteries requires balancing electronic stability with appropriate Li+ solvation, yet the structural basis remains unclear across chemic…
Bohrium + SciMaster: Building the Infrastructure and Ecosystem for Agentic Science at Scale
Linfeng Zhang, Siheng Chen, Yuzhu Cai +46
AI agents are emerging as a practical way to run multi-step scientific workflows that interleave reasoning with tool use and verification, pointing to a shift from isolated AI-assi…
Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening
Aiqin Yang, Dian Jin, Mingkang Liu +4
Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet rem…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Deep Learning Accelerated Quantum Transport Simulations in Nanoelectronics: From Break Junctions to Field-Effect Transistors
Jijie Zou, Zhanghao Zhouyin, Dongying Lin +4
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency ha…