Electrochemistry has the potential to sustainably transform molecules with electrons
supplied by renewable electricity. It is one of many solutions towards a more circular …

During the last decades, X-ray absorption spectroscopy (XAS) has become an
indispensable method for probing the structure and composition of heterogeneous catalysts …

Novel functional materials enable fundamental breakthroughs across technological
applications from clean energy to information processing,,,,,,,,,–. From microchips to batteries …

The ideal electrolyte for the widely used LiNi0. 8Mn0. 1Co0. 1O2 (NMC811)|| graphite
lithium-ion batteries is expected to have the capability of supporting higher voltages (≥ 4.5 …

To close the gap between the rates of computational screening and experimental realization
of novel materials,, we introduce the A-Lab, an autonomous laboratory for the solid-state …

Inorganic superionic conductors possess high ionic conductivity and excellent thermal
stability but their poor interfacial compatibility with lithium metal electrodes precludes …

Large-scale simulations with complex electron interactions remain one of the greatest
challenges for atomistic modelling. Although classical force fields often fail to describe the …

ABSTRACT A computer algorithm to search the symmetries of crystal structures, as
implemented in the spglib code, is described. An iterative algorithm is employed to robustly …

Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a
fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow …

High-entropy alloys/compounds have large configurational entropy by introducing multiple
components, showing improved functional properties that exceed those of conventional …