Matches in SemOpenAlex for { <https://semopenalex.org/work/W4361269884> ?p ?o ?g. }
- W4361269884 endingPage "3351" @default.
- W4361269884 startingPage "3343" @default.
- W4361269884 abstract "The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is tested for a series of acene crystals. The calculated band gaps are found to be consistent with those achieved with the GW method at a fraction of the computational cost and in excellent accord with the experimental results at room temperature, when including the thermal renormalization. The energetics of excess holes and electrons reveals a struggle between polaronic localization and band-like delocalization. The consequences of these results on the transport properties of acene crystals are discussed." @default.
- W4361269884 created "2023-03-31" @default.
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- W4361269884 creator A5040182388 @default.
- W4361269884 creator A5081702682 @default.
- W4361269884 creator A5091393793 @default.
- W4361269884 date "2023-03-30" @default.
- W4361269884 modified "2023-10-18" @default.
- W4361269884 title "Charge Localization in Acene Crystals from <i>Ab Initio</i> Electronic Structure" @default.
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