Density functional theory articles from across Nature Portfolio

The size-dependent structural evolution of scandium–selenium clusters remains poorly understood, particularly regarding the origin of growth transitions and the emergence of stable building blocks. Here, the authors combine global search techniques, density functional theory calculations and additional single-point validation to study neutral and anionic Sc₆Se_n^0/- (n = 1–12) clusters, reporting a two-stage growth behavior with n = 8 as the critical turning point, after which structural reorganization leads to competing link-like and pentagonal-pyramidal motifs.

Reaction kinetics is fundamental to organic synthesis. Here the authors build a 10-element reaction database and develop a reactive machine learning potential to accelerate transition state search and reaction barrier prediction.

The crystal structure of high-temperature tantalum pentoxide has remained unresolved for decades, hindering understanding of its anomalous ionic conductivity. Here, the authors present first-principles calculations to reveal a chiral screw-rotation framework that hosts collective, defect-free oxygen transport with a low energy barrier of ~0.2 eV.

Glycosaminoglycans encode binding specificity through positional sulfation, but understanding these patterns is challenging due to sulfate migration during mass spectrometry (MS). Here, the authors use ion-mobility MS to investigate the isomerization reaction of heparin sulfate disaccharides in the gas phase, providing insights into the resulting isomeric products and potential rearrangement mechanisms of sulfate migration.

Understanding the electric double layer of liquid–electrode interfaces is essential for understanding electrochemical processes. Now it has been shown that structure-dependent water dissociation and hydroxyl adsorption at step sites dictate the double-layer capacitance and potential of zero charge, directly linking model single crystals with practical platinum electrodes.

Radical molecules and extended nitrogen chains are notoriously difficult to stabilize. Now, a series of molecules featuring four-atom nitrogen chain radical anions that are not supported by metals have been synthesized.

After years of progress, density functional theory is entering a period of rapid advancement, enabled by emerging generalized schemes, richer descriptors, machine learning, and the anticipated development of broader, higher-quality datasets.

We reflect on ongoing topics and discussions at conferences in the field of computational chemistry.

Correlating structure and activity is a very important research goal in catalysis. This Editorial reflects on this topic, taking inspiration from examples in the current issue.

Determining the melting temperature and electrical conductivity of ammonia under the internal conditions of the ice giants Uranus and Neptune is helping us to understand the structure and magnetic field formation of these planets.

Hydrogenation reactions of alkynes to cis-alkenes is typically carried out with precious metal catalysts. A new zinc complex represents a rare example of a non-transition metal able to carry out this stereoselective transformation.