Advanced capabilities for materials modelling with Quantum ESPRESSO

• Orbital-based bonding analysis in solids

  2025 Chemical Science article Physics and Astronomy Advanced Chemical Physics Studies Open access

  28

  citations
• Atomic Insights into the Competitive Edge of Nanosheets Splitting Water

  2024 Journal of the American Chemical Society article Energy Electrocatalysts for Energy Conversion Open access

  17

  citations
• Tailoring chemical bonds to design unconventional glasses

  2024 Proceedings of the National Academy of Sciences article Materials Science Phase-change materials and chalcogenides Open access

  23

  citations
• Classification of properties and their relation to chemical bonding: Essential steps toward the inverse design of functional materials

  2022 Science Advances article Materials Science Machine Learning in Materials Science Open access

  56

  citations
• Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers

  2021 npj Computational Materials article Physics and Astronomy Magnetic properties of thin films Open access

  13

  citations
• Revealing the Absolute Direction of the Dzyaloshinskii-Moriya Interaction in Prototypical Weak Ferromagnets by Polarized Neutrons

  2021 Physical Review X article Physics and Astronomy Advanced Condensed Matter Physics Open access

  14

  citations
• LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

  2020 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1,585

  citations
• Prospecting chiral multisite interactions in prototypical magnetic systems

  2020 RWTH Publications (RWTH Aachen) article Physics and Astronomy Magnetic properties of thin films Open access

  36

  citations

8 results