All-carbon materials based on sp 2-hybridized atoms, such as fullerenes, carbon nanotubes
and graphene, have been much explored due to their remarkable physicochemical …

Aromaticity is typically regarded as an intrinsic property of a molecule, correlated with
electron delocalization, stability, and other properties. Small variations in the molecular …

The design of innovative carbon‐based nanostructures stands at the forefront of both
chemistry and materials science. In this context, π‐conjugated compounds are of great …

The chemistry of actinides has flourished since the late 2010s with the synthesis of new
actinide complexes and clusters. On the theoretical side, a range of tools is available for the …

Cyclo [n] carbons have recently attracted significant attention owing to their geometric and
electronic structures remaining largely unexplored in the condensed phase. In this work, we …

Molecular rings of N carbon atoms (cyclo [N] carbons, or CN) are excellent benchmarking
systems for testing quantum chemical theoretical methods and valuable precursors to other …

This work conducts a comprehensive theoretical study on the non‐covalent complexation
between cyclocarbons and C60 fullerene for the first time. The binding energy between …

Cross-coupling reactions represent an indispensable tool in chemical synthesis. An
intriguing challenge in this field is to achieve selective cross-coupling between two …

Regulating carbon hybridization states lies at the heart of engineering carbon materials with
tailored properties but orchestrating the sequential transition across three states has …

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