This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful
numerical experiment for predicting intermolecular interaction energies. However, no …

Next-generation energy technologies require improved methods for rapid and efficient
chemical-to-electrical energy transformations. One new approach has been to include …

The reactivity of the sulfonyl group varies dramatically from nucleophilic sulfinates through
chemically robust sulfones to electrophilic sulfonyl halides—a feature that has been used …

Stereoselective protonation is a challenge in asymmetric catalysis. The small size and high
rate of transfer of protons mean that face-selective delivery to planar intermediates is hard to …

Progress in the development of photocatalytic reactions requires a detailed understanding of
the mechanisms underpinning the observed reactivity, yet mechanistic details of many …

Alkenes are ubiquitous in organic chemistry, yet many classes of alkenes remain
challenging to access by current synthetic methodology. Herein, we report a copper hydride …

Despite the extensive employment of binary/ternary mixed-carbonate electrolytes (MCEs) for
Li-ion batteries, the role of each ingredient with regards to the solvation structure, transport …

Microplastics (MPs) have been detected in the hydrosphere, with hazardous implications in
transporting coexisting water pollutants. Our knowledge about the interaction mechanisms …

Transition-metal-catalyzed transformation reactions of epoxides can provide practical C2
synthons in synthetic chemistry. These reactions offer a feasible strategy for catalyst …