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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

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Niklas Sülzner

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Review Open access Oct 2026

Recent developments in TURBOMOLE.

TURBOMOLE is a general-purpose quantum-chemical and materials science program suite for large-scale and high-throughput simulations of molecules and periodic systems of arbitrary dimensionality. The primary focus is on robust and highly efficient methods from first principles. Applications range from the interpretation...

Yannick J. Franzke, Manas Sharma, Priyanshi Bhasin et al. · 0 citations
Sep 2026

Mechanisms of Alcohol Oxidation Catalyzed by Co(III)-Oxo Cubanes: A Computational Study

We present a computational study on the reaction mechanisms for thermal alcohol oxidation at Co-oxo cubane [Co4O4] complexes in acetonitrile solution, using hybrid DFT in combination with DCOSMO-RS. These complexes serve as molecularly well-defined models for the interfacial reactivity of extended Co oxide surfaces....

Niklas Sülzner, Melanie Alexandra Cedeño Manrique, C. Hättig · 0 citations

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