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• W2017905549 abstract "In the present work, the authors evaluate a scheme based on molecular dynamics to derive local field factors. These are given without any assumption of a cavity by fitting the Langevin functions to the order parameters obtained from the molecular dynamics simulations. The local field factors so obtained, with the detailed chromophore-solvent interactions and solvent structures taken into account, are much smaller than those calculated from the conventional Onsager and Lorentz models. A numerical demonstration is given for two typical organic chromophore molecules, p-nitroaniline and p-nitro-N,N-dimethylaniline dissolved in chloroform." @default.
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• W2017905549 date "2007-07-02" @default.
• W2017905549 modified "2023-09-29" @default.
• W2017905549 title "Molecular dynamics simulations of local field factors" @default.
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• W2017905549 doi "https://doi.org/10.1063/1.2743970" @default.
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