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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

Yi-Han Shao

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Open access Sep 2026

New implementation of mixed-reference spin-flip time-dependent density functional theory and application to molecules with variable diradical character and conical intersections.

Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) improves upon the original spin-flip TDDFT (SF-TDDFT) approach by expanding the configurational space of the response states via a mixed-reference reduced density matrix, specifically, an equal mixture of the density matrices from the MS =...

Arnab Chakraborty, Zheng Pei, Yi-Han Shao et al. · 1 citation
Open access Aug 2026

Accurate and Time-Efficient Condensed-Phase Free Energy Simulations with Reaction Specific Δ‑Machine Learning Potentials in CHARMM

An integrated workflow for MLP/ΔMLP-assisted QM/MM simulations that achieves ab initio (ai) or density functional theory (DFT)-level accuracy in predicting enzyme reaction thermodynamics and incorporates an iterative model refinement strategy that systematically improves predictive performance through successive rounds...

Abdul Raafik Arattu Thodika, S. Panda, Xiao-Liang Pan et al. · 0 citations

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