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- W2022200687 abstract "We report a first-principles Time-Dependent Density-Functional Theory (TD-DFT) study of a new class of organic molecules, namely the branched Benzo[b]Thiophenes. We calculate excitation energies at different levels of theory, in order to evaluate the influence of excitonic contributions. We found a significant difference between the TD-DFT results obtained using a local or an non-local exchange-correlation energy functional: the latter is required to correctly describe intramolecular chargetransfer contributions, which we found to be present in these molecules. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
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- W2022200687 date "2004-02-01" @default.
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- W2022200687 title "First-principles time-dependent density-functional theory study of functionalized benzo[b]thiophenes" @default.
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- W2022200687 doi "https://doi.org/10.1002/pssc.200304038" @default.
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