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The development of transition metal complexes for application in light-emitting devices is currently attracting significant research interest. Among phosphorescent emitters, those involving iridium (III) complexes have proven to be exceedingly useful due t ...
Bis-sulfone- and bis-sulfoxide-spirobifluorenes are a promising class of high-triplet-energy electron-acceptor hosts for blue phosphorescent light-emitting devices. The molecular design and synthetic route are simple and facilitate tailoring of the solubil ...
The computational analysis of isomer- and conformer- dependent photochemistry of 1- and 2-naphthols and their microsolvated water clusters is motivated by their very different excited state reactivity. We present evidence that 1- and 2-naphthol follow dist ...
Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...
We show using detailed magnetic and thermodynamic studies and theoretical calculations that the ground state of Ba3ZnIr2O9 is a realization of a novel spin-orbital liquid state. Our results reveal that Ba3ZnIr2O9 with Ir5+ (5d(4)) ions and strong spin-orbi ...
On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...
The description of low-lying ππ* states of linear acenes by standard electronic structure methods is known to be challenging. Here, we broaden the framework of this problem by considering a set of fused heteroaromatic rings and demonstrate that standard el ...
A microstructured falling film reactor was applied to the dye-sensitized photochemical conversion of 1,5-dihydroxynaphthalene to juglone. This continuous-flow microreactor enables the efficient contacting of a gas and a liquid phase in combination with ext ...
We have recently demonstrated, in the context of para-hydrogen induced polarization (PHIP), the conversion of hyperpolarized proton singlet order into heteronuclear magnetisation can be efficiently achieved via a new sequence named S2hM (Singlet to heteron ...
Here we report the straightforward synthesis of the ligands L-tz, L-tzC8, L-tzPEG, L-tzAnis and L-=Anis presenting the same pyridine-bistetrazolate (pytz, L) chelating scaffold but different substituents on the para position of the pyridine ring. Its subst ...
