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.
Combining data science and organic synthesis to achieve the rapid and precise creation of complex molecules while controlling multiple selectivities is an emerging trend, but few successful examples are reported. Here, the authors develop an artificial neural network regression model using bond orbital data to predict chemical reactivities.
A previous investigation of the anti-aromatic dianion of [18]annulene concluded that it consists of a mixture of two isomers. Now it has been shown that this dianion exists as a single isomer, with a different geometry from neutral [18]annulene, and that it can be reduced further to an aromatic tetraanion.
Gold catalysts have attracted attention for their ability to activate hydrogen towards the hydrogenation of organic molecules. This Review explores strategies to enhance hydrogen–gold interactions to help design new efficient hydrogenation catalysts.
Single-atom alloys have emerged as highly active and selective catalysts that do not follow the traditional models of heterogeneous catalysis. Now it has been shown that the binding of adsorbates at their surface abides by a simple 10-electron count rule, which can identify promising catalysts for various applications.
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.