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The unique catalytic activity of small nanoparticles can be attributed to their distinctive electronic structure and/or their ability to expose sites with a unique geometry. Quantifying and distinguishing the contributions of these effects to catalytic per ...
This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure (ES) methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Eac ...
Non-trivial relationships link individual materials properties to device-level performance. Device optimization therefore calls for new automation approaches beyond the laboratory bench with tight integration of different research methods. This study demon ...
