Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2025

Decoding the signatures of chromophore–solvent interactions in infrared spectroscopy with machine learning: insights from a hybrid density-functional theory/molecular mechanics dynamics model

Abir Kebabsa
  • Fonction : Auteur
François Maurel
  • Fonction : Auteur
Éric Brémond

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hal-05621747 , version 1 (13-05-2026)

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Abir Kebabsa, François Maurel, Éric Brémond. Decoding the signatures of chromophore–solvent interactions in infrared spectroscopy with machine learning: insights from a hybrid density-functional theory/molecular mechanics dynamics model. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2025, 144 (10), pp.80. ⟨10.1007/s00214-025-03235-z⟩. ⟨hal-05621747⟩
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