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Sponsored AI Networking Cookbook: Practical recipes for AI-assisted network automation and development AI Networking Cookbook: Practical recipes for AI-assisted network automation and development

Author

G. Groenhof

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2 papers indexed here

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Open access Sep 2026

Seamless QM/MM Simulations via a GROMACS-CP2K Interface

This work presents a robust and fully periodic QM/MM interface between the open-source molecular dynamics engine GROMACS and the electronic structure theory code CP2K that enables efficient and reproducible QM/MM molecular dynamics and enhanced sampling simulations with a consistent treatment of long-range electrostati...

D. Morozov, C. Blau, Ole Schütt et al. · 0 citations
Open access Jul 2026

Benchmarking mixed quantum-classical molecular dynamics for electronic strong coupling.

Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical molecular dynamics approaches have been developed that treat nuclear motion classica...

Arun Kumar Kanakati, Oriol Vendrell, G. Groenhof · 0 citations

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