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- W4376115841 abstract "For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn-Sham DFT when traditional exchange-correlation energy functionals are employed. Aiming to explore solvation effects on the ground-state properties of nanomolecules with multi-reference character at a minimal computational cost, we combined TAO-DFT with the PCM (polarizable continuum model). In order to show its usefulness, TAO-DFT-based PCM (TAO-PCM) was used to predict the electronic properties of linear acenes in three different solvents (toluene, chlorobenzene, and water). According to TAO-PCM, in the presence of these solvents, the smaller acenes should have nonradical character, and the larger ones should have increasing polyradical character, revealing striking similarities to the past findings in the gas phase." @default.
- W4376115841 created "2023-05-12" @default.
- W4376115841 creator A5003000647 @default.
- W4376115841 creator A5054139623 @default.
- W4376115841 date "2023-05-10" @default.
- W4376115841 modified "2023-10-14" @default.
- W4376115841 title "TAO-DFT with the Polarizable Continuum Model" @default.
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- W4376115841 doi "https://doi.org/10.3390/nano13101593" @default.
- W4376115841 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37242010" @default.
- W4376115841 hasPublicationYear "2023" @default.
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