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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

Author

Zhenbin Wang

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Sep 2026

Evaluating PBE-D3/M06 for copper-catalyzed carbon chemistry: Kinetic barriers and mechanistic insights.

Accurate prediction of activation barriers is essential for reliable mechanistic modeling of copper-catalyzed carbon conversion reactions yet remains challenging for conventional density functional theory. Here, we evaluate a hybrid PBE-D3/M06 approach for reaction kinetics on low-index Cu(100), Cu(110), and Cu(111) su...

Yu Bai, Zhenbin Wang · 0 citations
#large language models Review Open access Sep 2026

Computational materials agents: from task demonstrations to executable scientific workflows

This review examines how current systems translate materials questions into computational tasks, identifies the settings in which reliability and recovery have been demonstrated, and explains why runnable calculations should be distinguished from scientifically justified conclusions.

Chen-Hui Hu, Zhen-Bin Wang · 0 citations
Preprint Jul 2026

Predicting Novel Stable Materials for Experimental Synthesis

Machine-learning-accelerated materials discovery has yielded large numbers of computationally stable compounds, yet many remain experimentally unrealized, underscoring a persistent gap between prediction and synthesis. Here, we introduce a hierarchical screening framework that combines PBE-based thermodynamic stability...

Yuqi An, Sihong Zhu, Joseph H. Montoya et al. · 0 citations

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