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• W2037425812 abstract "Double positive charges on an isolated conjugated chain: do they remain together forming a single bipolaron (2+) entity (shown in picture) stabilized by strong geometry distortion even in the absence of a counterion or do they repel, yielding two separate polarons (+)? The balance is subtle. Our correlated ab initio and semiempirical calculations show that in oligothiophenes a polaron pair is preferred, for chains containing seven or eight rings and longer." @default.
• W2037425812 created "2016-06-24" @default.
• W2037425812 creator A5021231690 @default.
• W2037425812 creator A5084632661 @default.
• W2037425812 date "2003-05-09" @default.
• W2037425812 modified "2023-10-17" @default.
• W2037425812 title "Polaron Pair versus Bipolaron on Oligothiophene Chains: A Theoretical Study of the Singlet and Triplet States" @default.
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• W2037425812 doi "https://doi.org/10.1002/cphc.200200446" @default.
• W2037425812 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12785266" @default.
• W2037425812 hasPublicationYear "2003" @default.
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