Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain
the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in
Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles
and JavaScript.
Density functional theory is computational technique used to predict the properties of molecules and bulk materials. It is a method for investigating the electronic structure of many-body systems and is based on a determination of a given system’s electron density rather than its wavefunction.
Oxygen evolution reaction is a key process for sustainable energy, although the mechanistic processes for industrially used IrO2 are not solved yet. Here, the authors demonstrate that oxygen evolution over IrO2 is governed by mechanisms consisting of concerted desorption-adsorption steps.
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.
