@misc{bölle_mathiesen_nielsen_vegge_garcía lastra_castelli_2019, 
  title={Autonomous Discovery of Materials for Intercalation Electrodes}, 
  DOI={10.26434/chemrxiv.9971054.v1}, 
  abstractNote={<jats:p>The development of automated computational tools is required to accelerate the discovery of novel battery&lt;br&gt;materials. In this work, we design and implement a workflow, in the framework of Density Functional&lt;br&gt;Theory, which autonomously identifies materials to be used as intercalation electrodes in batteries, based&lt;br&gt;on descriptors like adsorption energies and diffusion barriers. A substantial acceleration for the calculations&lt;br&gt;of the kinetic properties is obtained due to a recent implementation of the Nudged Elastic Bands (NEB)&lt;br&gt;method, which takes into consideration the symmetries of the system to reduce the number of images to&lt;br&gt;calculate. We have applied this workflow to discover new cathode materials for Mg-ion batteries, where&lt;br&gt;two of these materials display a threefold increase in the potential of the Chevrel phase, the state-of-the-art&lt;br&gt;cathode in Mg-ion batteries.</jats:p>}, 
  publisher={American Chemical Society (ACS)}, 
  author={Bölle, Felix Tim and Mathiesen, Nicolai Rask and Nielsen, Alexander Juul and Vegge, Tejs and García Lastra, Juan Maria and Castelli, Ivano E.}, 
  year={2019}, 
  month={Oct}
  }