Themed collection 2025 Chemical Science Perspective & Review Collection

In this perspective we demonstrate the suitability of semiclassical initial value representation methods to investigate the vibrational spectroscopy and kinetics of solvated and condensed phase molecular systems.

This perspective reviews both materials and molecular data resources and establishes seven guiding principles termed QUANTUM to advance molecular databases toward robust, unified platforms for the research community.

To achieve chemical accuracy methods for dissociative chemisorption on metals must use adjustable hybrid density functionals fitted to barriers computed with first principles methods, and dynamics methods accurately describing non-adiabatic effects.

This review critically discusses recent in situ and operando studies on Fe-based catalysts in CO₂ hydrogenation, in particular focusing on the effect of composition, promoters, support and particle size.

The direct functionalization of C–H bonds has revolutionized the field of synthetic organic chemistry by enabling efficient and atom-economical modification of arenes by avoiding prefunctionalization.

In this work, the critical challenges, strategies and advances towards high-performance anode-free metal batteries, including Na, K and Zn batteries, are reviewed, and the prospects for this field are also provided.

The development of sustainable aviation fuels (SAFs) is a must for the decarbonization of the aviation industry.

Methyl groups are abundant in pharmaceuticals, and their installation has garnered significant attention. This review summarises advancements in the use of methyl-containing peroxides as reagents for a variety of methylation reactions.