12 research outputs found
Photochemical degradation of pesticides: Photocatalytic effect of Fe(III) ions on methylene blue sensitized interaction of 4-chlorophenoxyacetic acid with H2O2
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Lifetime Broadening in the Rotationally Resolved Electronic Spectra of Dibenzothiophene, 2,5-Diphenylfuran, and 2,5-Diphenyl-1,3,4-oxadiazole in the Gas Phase. Intersystem Crossing Dynamics in the Statistical Limit.
No full textOrganic light-emitting diodes employing efficient reverse intersystem crossing for triplet-to-singlet state conversion
No full textEtching characteristics of Si{110} in 20 wt% KOH with addition of hydroxylamine for the fabrication of bulk micromachined MEMS
No full textOligoselenophene Derivatives Functionalized with a Diketopyrrolopyrrole Core for Molecular Bulk Heterojunction Solar Cells
No full textComputational modeling of isoindigo-based polymers used in organic solar cells
No full textWe report a computational modeling investigation, based on DFT and TDDFT calculations, on the structural, electronic, and optical properties of three prototypical donor-acceptor polymers based on the isoindigo unit acceptor moiety, namely, PTI-1, PBDT-I, and PBDT-TIT, in order to calibrate a computational protocol to screen new candidate polymers and to get a better understanding of the properties of the investigated series. Starting from the monomeric units and by using a growing-up approach, we were able to reproduce the experimental electrochemical and optical properties and to estimate the effective conjugation length of these polymers. This study can support the choice of suitable donor and acceptor building blocks and provides the computational framework for an in silico screening of new target photoactive polymeric systems. © 2013 American Chemical Society
Understanding the Electronic Structure of Isoindigo in Conjugated Systems: A Combined Theoretical and Experimental Approach.
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