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Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis

Free energy perturbation methods represent a paradigm shift in drug discovery, where computational methods inform benchtop activities. Macrocycles are highly constrained molecules, often resulting in nonintuitive structure–activity relationships requiring lengthy synthetic routes. Free energy perturbation methods can be used to predict potency, guiding synthetic chemistry efforts to de-risk complex synthesis. Read more »

Energetics and Energy Loss in 2D Ruddlesden–Popper Perovskite Solar Cells

Qinye Bao and co‐workers systematically investigate the energetics and energy loss in 2D Ruddlesden‐Popper perovskite (RPP) solar cells. The crucial scenario found at the 2D RPP/electron transport layer interface is that the potential gradient across ligands promotes separation of the photogenerated carrier, with electrons transferring from the perovskite crystal to the electron transport layer. Read more »

Controlling antiferromagnetic domains in patterned La0.7Sr0.3FeO3 thin films

Antiferromagnetic spintronics have gained interest because they can be controlled at terahertz frequencies and are insensitive to external magnetic fields. Due to dimensional confinement as well as microstructuring by ion implantation, the spin axis of an antiferromagnetic oxide can be robustly controlled in a deterministic way up to room temperature. Read more »

Efficient Organic Solar Cell with 16.88% Efficiency Enabled by Refined Acceptor Crystallization and Morphology with Improved Charge Transfer and Transport Properties

Feng Liu and co‐workers report a detailed structure‐performance relationship to help understand the success of Y6 non‐fullerene acceptors. Through the analysis of the single crystal structure of Y6, it is found that Y6 forms a polymer‐like conjugated backbone through its banana‐shaped structure and π‐π interactions between molecules, and forms a 2D electron transport network under the ordered arrangement of the lattice. Read more »

Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal–Organic Frameworks for Highly Sensitive NO2 Sensors

A novel gas-sensing mechanism exploiting lanthanide luminescence modulation upon NO2 adsorption is demonstrated. Two isostructural lanthanide MOFs are used, including an amino group as the recognition center for NO2. Energy transfer from the ligands to Ln is strongly dependent on the presence of NO2, resulting in an unprecedented photoluminescent sensing scheme. Read more »

Coordination Engineering of Single-Crystal Precursor for Phase Control in Ruddlesden-Popper Perovskite Solar Cells

Chaochao Qin, Alex K.-Y. Jen, Kai Yao and co-workers describe a generic guideline for fine tuning colloidal properties of 2D perovskites via coordination engineering of the single-crystal precursor solution. In nonpolar co-solvent media, the derived colloidal templates prefer to grow along the vertical direction with a narrow phase variation, elucidating the critical role of colloidal chemistry in low-dimensional perovskite solar cells. Read more »

Valence tautomerism in a cobalt-verdazyl coordination compound

Valence tautomerization in inorganic chemistry typically involves the distribution of electrons between a metal center and redox active ligand, with potential application as molecular switches or other molecular devices. Here we report an example of valence tautomerization and an unusual electronic structure in a cobalt verdazyl complex. Read more »

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