In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction

scientific article published on 19 August 2019

In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1039/C9SC02414J
P932PMC publication ID7003975
P698PubMed publication ID32055312

P50authorDebashree GhoshQ88210984
Madhumita RanoQ89703130
Sumanta K GhoshQ89703132
P2860cites workSynthesis and structural characterization of crystalline nonacenesQ28242043
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Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus NonaceneQ39583395
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Singlet fission in pentacene through multi-exciton quantum statesQ42961746
A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenesQ43225913
Classical spin and quantum-mechanical descriptions of geometric spin frustrationQ44860177
Oligoacenes: theoretical prediction of open-shell singlet diradical ground statesQ44937703
Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzeneQ46313630
Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.Q46644809
Signature of the Dirac cone in the properties of linear oligoacenesQ85361392
The low-lying electronic states of pentacene and their roles in singlet fissionQ87604812
Higher Acenes by On-Surface Dehydrogenation: From Heptacene to UndecaceneQ88783393
Azulene-Fused Linear Polycyclic Aromatic Hydrocarbons with Small Bandgap, High Stability, and Reversible Stimuli ResponsivenessQ89147236
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Contact-induced crystallinity for high-performance soluble acene-based transistors and circuits.Q47910287
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Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.Q50947081
Seeking small molecules for singlet fission: a heteroatom substitution strategy.Q51062042
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Interplay between Open-Shell Character, Aromaticity, and Second Hyperpolarizabilities in Indenofluorenes.Q51696731
An algorithm for large scale density matrix renormalization group calculations.Q51993249
Transition from direct tunneling to field emission in metal-molecule-metal junctions.Q53008614
Superoctazethrene: An Open-Shell Graphene-like Molecule Possessing Large Diradical Character but Still with Reasonable StabilityQ57046838
Large On-Off Ratios and Negative Differential Resistance in a Molecular Electronic DeviceQ73195540
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curveQ80784539
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P275copyright licenseCreative Commons Attribution-NonCommercial 3.0 UnportedQ18810331
P6216copyright statuscopyrightedQ50423863
P433issue40
P921main subjectin silicoQ192572
P304page(s)9270-9276
P577publication date2019-08-19
P1433published inChemical ScienceQ2962267
P1476titleIn the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction
P478volume10

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