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Furans are versatile feedstocks for producing valuable chemicals and fuels, with 2,5-dimethylfuran (DMF) particularly standing out for its potential in oxidative ring-opening reactions, yielding enedi...

The selective formation of benzyl radicals through the homogeneous photooxidation of toluene derivatives, followed by deprotonation, is difficult to implement when the involved chemical species have low oxidation potentials. Here, we present a successful application of this approach for the modular construction of biologically important 1,2-diarylethylamines from toluene derivatives, aldehydes, and anilines. This three-component reaction is driven by acridine photocatalysis under visible light, with trifluoroacetic acid (TFA) (or p-TsOH) serving as an acid additive that plays a triple role. The method is reliable, easy to use, metal-free, compatible with a wide range of functional groups, and more efficient under flow conditions. Unlike previous methods, no cocatalysts are required for the turnover of the acridine photocatalyst.

Metal–organic frameworks (MOF) are a versatile family of mesoporous materials that can be used as solid supports to design well-defined catalytic sites. Herein we employ density functional theory (DFT...

Large language models (LLMs) are playing an increasingly integral, though largely informal, role in scholarly peer review. Yet it remains unclear whether LLMs reproduce the biases observed in human de...

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We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...

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We evaluate semiempirical quantum mechanical (SQM) methods against density functional theory (DFT) to describe the metal–organic framework UiO-66 for catalytic applications. We examine geometries, re...

The theoretically disclosed, and experimentally confirmed, energy inversion of the lowest singlet (S1) and triplet (T1) excited states of organic molecules (i.e., Hund’s rule violation) is investigate...