Atomistic models articles from across Nature Portfolio

Irradiation-induced void swelling is known to be higher in metals with an fcc structure compared to bcc, though the reason behind this is unclear. Here, by combining simulations and STEM imaging, stacking fault tetrahedra are found to be the cause of a high swelling rate in fcc copper.

Adupa et al show how the anti-amyloidogenic molecular chaperone DNAJB6 adopts three conformational states that determine the accessibility of its substrate binding domain. In all states, interactions with HSP70 are shielded, suggesting that functional interactions only may occur upon substrate binding.

CALF-20 MOF is considered a benchmark sorbent for industrial scale CO₂ capture. Here authors use machine-learning potential simulations to show that CALF-20 exhibits anomalous structural responses to temperature and strain stimuli, with potential applications in mechanical/thermal sensing.

An apparent quirk of mathematics draws on a symmetry and resolves the issue of how to determine the equilibrium shape of crystals of two-dimensional materials with asymmetric terminations.

A universal interatomic potential for the periodic table has been developed by combining graph neural networks with three-body interactions. This M3GNet potential can perform structural relaxations, dynamic simulations and property predictions for materials across a diverse chemical space.

Ring-forming reactions are at the heart of organic synthesis. Now, phenylene rings are synthesized from two isopropyl moieties on a gold surface. Resolving the intermediates of this (3+3) cycloaromatization reaction with atomic force microscopy offers mechanistic insight into the dimerization process.