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  1. No Access

    Article

    Operando identification of site-dependent water oxidation activity on ruthenium dioxide single-crystal surfaces

    Understanding the nature of active sites is central to controlling (electro)catalytic activity. Here we employed surface X-ray scattering coupled with density functional theory and surface-enhanced infrared ab...

    Reshma R. Rao, Manuel J. Kolb, Livia Giordano, Anders Filsøe Pedersen… in Nature Catalysis (2020)

  2. No Access

    Article

    Human- and machine-centred designs of molecules and materials for sustainability and decarbonization

    Breakthroughs in molecular and materials discovery require meaningful outliers to be identified in existing trends. As knowledge accumulates, the inherent bias of human intuition makes it harder to elucidate i...

    Jiayu Peng, Daniel Schwalbe-Koda, Karthik Akkiraju, Tian **e… in Nature Reviews Materials (2022)

  3. No Access

    Article

    Machine-learning-accelerated simulations to enable automatic surface reconstruction

    Understanding material surfaces and interfaces is vital in applications such as catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can, ...

    **aochen Du, James K. Damewood, Jaclyn R. Lunger… in Nature Computational Science (2023)

  4. Article

    Open Access

    Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

    Green hydrogen production is crucial for a sustainable future, but current catalysts for the oxygen evolution reaction (OER) suffer from slow kinetics, despite many efforts to produce optimal designs, particul...

    Jaclyn R. Lunger, Jessica Karaguesian, Hoje Chun, Jiayu Peng… in npj Computational Materials (2024)

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