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- W2024689404 abstract "A quantum mechanics/molecular mechanics (QM/MM) type of scheme is employed to calculate the solvent-induced shifts of molecular electronic excitations. The effective fragment potential (EFP) method was used for the classical potential. Since EFP has a density dependent functional form, in contrast with most other MM potentials, time-dependent density functional theory (TDDFT) has been modified to combine TDDFT with EFP. This new method is then used to perform a hybrid QM/MM molecular dynamics simulation to generate a simulated spectrum of the n→π∗ vertical excitation energy of acetone in vacuum and with 100 water molecules. The calculated water solvent effect on the vertical excitation energy exhibits a blueshift of the n→π∗ vertical excitation energy in acetone (Δω1=0.211 eV), which is in good agreement with the experimental blueshift." @default.
- W2024689404 created "2016-06-24" @default.
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- W2024689404 date "2008-10-14" @default.
- W2024689404 modified "2023-09-30" @default.
- W2024689404 title "Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach" @default.
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- W2024689404 doi "https://doi.org/10.1063/1.2992049" @default.
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