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- W2953286579 abstract "Density Functional Theory (DFT) and time-dependent Density Functional Theory (TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules. Range Separated (RS) functionals vary the percentage of Hartree-Fock and DFT exchange for long-range and short-range interactions and are used in cases involving charge transfer excitation. The accuracy of the computed results using RS functionals depends on the range-separation parameter (ω) whose optimal values are not always known. Conjugated polymers add additional difficulty because the length of the polymer can vary. In this study, accurate values of ω for three lengths of MEH-PPV polymer (trimer, tetramer, and pentamer) in five different solvents (chloroform, chlorobenzene, xylene, Tetrahydrofuran, and dichloromethane) are reported using the RS functionals wB97XD and CAM-B3LYP. Range separation parameters are predicted and used for longer polymer chains. The differences in the ω for different solvents is statistically significant and gives insight into the polymer/solvent interaction." @default.
- W2953286579 created "2019-06-27" @default.
- W2953286579 creator A5004635120 @default.
- W2953286579 creator A5008467862 @default.
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- W2953286579 date "2019-08-01" @default.
- W2953286579 modified "2023-10-14" @default.
- W2953286579 title "Tuning range-separated DFT functionals for modeling the peak absorption of MEH-PPV polymer in various solvents" @default.
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- W2953286579 doi "https://doi.org/10.1016/j.comptc.2019.112506" @default.
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