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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

Frank Neese

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Open access Sep 2026

Fully internally contracted multi-reference configuration interaction methods as efficient tools for the calculation of exchange couplings in organic biradicals.

The accurate computation of magnetic exchange interactions in organic biradicals often requires computationally demanding multi-reference configuration interaction (MRCI) methods. However, the large configuration spaces associated with uncontracted approaches limit their application to relatively small systems and acti...

M. Franz, Frank Neese, S. Richert · 0 citations
Open access Sep 2026

Axial Ligand Effects on Electronic Structures and H‑Atom Abstraction by Oxidoiron(IV) Complexes Featuring Triplet-Only Reactivity

Oxidoiron(IV) species are crucial intermediates for the functionalization of C–H bonds by biological oxidases and oxygenases, and understanding the relations between ligation, electronic structure, and reactivity of the FeIVO unit is key to the rational design of bioinspired catalysts. Here, a series of FeIVO complex...

Isabelle Becker, Massimiliano Morganti, Hao-Wei Chen et al. · 0 citations

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