ABINIT: First-principles approach to material and nanosystem properties

• Reversible switching of the environment-protected quantum spin Hall insulator bismuthene at the graphene/SiC interface

  2025 Nature Communications article Physics and Astronomy Topological Materials and Phenomena Open access

  11

  citations
• Atomate2: modular workflows for materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  43

  citations
• Ab-initio DFT＋ U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba2CoGe2O7

  2024 Journal of Magnetism and Magnetic Materials article Materials Science Multiferroics and related materials Open access

  1

  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
• Scaling and Confinement in Ultrathin Chalcogenide Films as Exemplified by GeTe

  2022 Small article Materials Science Phase-change materials and chalcogenides Open access

  29

  citations
• Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism

  2021 Advanced Functional Materials article Engineering Perovskite Materials and Applications Open access

  118

  citations
• Halide perovskites: third generation photovoltaic materials empowered by metavalent bonding

  2020 Research Square preprint Engineering Perovskite Materials and Applications Open access

  5

  citations
• Discovering Electron‐Transfer‐Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O)

  2020 Advanced Materials article Materials Science Crystal Structures and Properties Open access

  84

  citations
• Changes of Structure and Bonding with Thickness in Chalcogenide Thin Films

  2020 Advanced Materials article Materials Science 2D Materials and Applications Open access

  40

  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

10 results