Buried-Interface Engineering Enables Efficient and 1960-Hour ISOS-L-2I Stable Inverted Perovskite Solar Cells.

High-performance perovskite solar cells (PSCs) typically require interfacial passivation, yet this is challenging for the buried interface, owing to the dissolution of passivation agents during the deposition of perovskites. Here, this limitation is overcome with in situ buried-interface passivation-achieved via directly adding a cyanoacrylic-acid-based molecular additive, namely BT-T, into the perovskite precursor solution. Classical and ab initio molecular dynamics simulations reveal that BT-T spontaneously may self-assemble at the buried interface during the formation of the perovskite layer on a nickel oxide hole-transporting layer.

Crosslinking Allosteric Sites on the Nucleosome.

Targeting defined histone protein sites in chromatin is an emerging therapeutic approach that can potentially be enhanced by allosteric effects within the nucleosome. Here we characterized a novel hetero-bimetallic compound with a design based on a nucleosomal allostery effect observed earlier for two unrelated drugs-the Ru antimetastasis/antitumor RAPTA-T and the Au anti-arthritic auranofin. The Ru moiety binds specifically to two H2A glutamate residues on the nucleosome acidic patch, allosterically triggering a cascade of structural changes that promote binding of the Au moiety to selective histidine residues on H3, resulting in cross-linking sites that are over 35 Å distant.

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties.

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is often difficult or impossible to achieve, as prior knowledge may be unavailable. Ordinarily representative selection of training molecules from such data sets is achieved through random sampling.

Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)12 and Ir4(CO)11(micro-SO2).

As observed by variable-temperature and -pressure 13C NMR, intramolecular carbonyl scrambling in Ir2Rh2(CO)12 and Ir4(CO)11(micro-SO2) proceeds via a 'change of basal face' mechanism. In both cases the site exchange process has a positive activation volume suggesting that the transition states contain longer M-M distances compared to ground states of Cs symmetry. Transition state structures have been located by density functional calculations including relativistic effects.