Fullerene chemistry has come a long way since 1990, when the first bulk production of C60
was reported. In the past decade, progress in supramolecular chemistry has opened some …

The carbon nanorings, possessing a radial π system, have garnered significant attention
primarily due to their size‐dependent photophysical properties and the presence of a unique …

Machine learning (ML) is increasingly becoming a common tool in computational chemistry.
At the same time, the rapid development of ML methods requires a flexible software …

We present an open-source MLatom@ XACS software ecosystem for on-the-fly surface
hopping nonadiabatic dynamics based on the Landau–Zener–Belyaev–Lebedev algorithm …

Carbon nanohoops are promising precursors for the synthesis of nanotubes, whose
structural dynamics are not well understood. Here, we investigate the conformational …

This article gives a perspective on the progress of AI tools in computational chemistry
through the lens of the author's decade-long contributions put in the wider context of the …

Carbon nanomaterials composed of curved aromatics, such as carbon nanotubes, are
difficult to selectively synthesize and modify precisely. Smaller molecular fragments of …

The supramolecular chemistry of cycloparaphenylenes (CPPs) is characterized by the ability
of the ring system to undergo both concave and convex π–π interactions. As a …

Quantum chemical methods developed since 1927 are instrumental in chemical simulations
but human expertise has been still essential in choosing a suitable method. Here we …

Curved aromatic hydrocarbons often display better solubility and more desirable electronic
properties in comparison to their flat counterparts. Macrocyclic curved aromatics possess …