Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models - Archive ouverte HAL
Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2021

Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models

Ismail Can Oğuz
  • Fonction : Auteur
Dario Vassetti
  • Fonction : Auteur
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hal-03859795 , version 1 (18-11-2022)

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Ismail Can Oğuz, Dario Vassetti, Frédéric Labat. Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (8), pp.99. ⟨10.1007/s00214-021-02799-w⟩. ⟨hal-03859795⟩
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