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Author

Sahbi Trabelsi

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Jul 2026

Hydrogen-Bond Network in Equimolar N-Methylacetamide-Water: Integrated Neutron Scattering, Molecular Dynamics, DFT-NBO-AIM, and Machine Learning Analysis.

An equimolar N-methylacetamide-water (NMA-W) mixture was re-examined by combining molecular dynamics (MD) simulations, DFT-based Natural Bond Orbital (NBO) and Atoms-in-Molecules (AIM) analyses, and data-driven reconstruction of previously reported neutron scattering functions of the NMA-W liquid. MD simulations, using...

H. Abdelmoulahi, Sahbi Trabelsi, S. Bouazizi et al. · 0 citations

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