Density functional theory articles from across Nature Portfolio

Histidine kinases (HK) are the main component of a wide-spread signal transduction system in bacteria that are essential for cell viability, however, the details of HK autophosphorylation remain poorly understood. Here, the authors utilize a multi-scale simulation approach to investigate the mechanism of activation and autophosphorylation process, revealing the rate determining step and reaction free energy of the process.

Hydrogen bond cooperativity (HBC) plays an important role in the stability of protein assemblies built by α-helices and β-sheets, however, it remains unknown whether HBC also exists in polyproline II (PPII) helices. Here, the authors show that HBC stabilizes intermolecular PPII helices using computational chemistry tools and molecular modeling corroborated by experimental observations.

The role of the A-site (A=Li, Na, Cu and Ag) cation chemistry on ionic conductivity is studied in A₂ZrCl₆ solid-state electrolytes (SSEs). This work explores the limits of conductivity in halide SSEs, providing new avenues for materials design.

Several methodologies have been proposed for hydroboration of cyclopropanes by activating C–C bonds, conventionally relying on noble and hazardous metal catalysts to control reaction outcomes. Here, the authors report a strategy for crafting stereochemically precise γ-borylenamides through ring-opening of cyclopropanes without metallic entities.

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.

Dr Valentino Cooper, a Distinguished R&D Staff Member at Oak Ridge National Laboratory, talks to Nature Computational Science about his research on density functional theory and on designing high-entropy materials and piezoelectrics.

A proposed density functional approximation (DFA) recommender outperforms the use of a single functional by selecting the optimal exchange-correlation functional for a given system.