Computational Chemistry of Solid State Materials

• Orbital-based bonding analysis in solids

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

  28

  citations
• Atomic‐Scale Study on Core–Shell Cu Precipitation in Steels: Atom Probe Tomography and Ab Initio Calculations

  2024 steel research international article Engineering Microstructure and Mechanical Properties of Steels Open access

  3

  citations
• Novel Mn[N(CN)2]2 Anode with Cationic and Anionic Redox Chemistry for Li‐Ion Batteries

  2024 Advanced Functional Materials article Engineering Advancements in Battery Materials

  3

  citations
• Zinc Dicyanamide: A Potential High-Capacity Negative Electrode for Li-Ion Batteries

  2024 ACS Applied Materials & Interfaces article Engineering Advancements in Battery Materials

  3

  citations
• The [NCN] 2– Carbodiimide Complex Anion and Its Compounds–A “Divalent Nitride” Unit for Nitridocarbonates in Materials and Applications

  2024 Chemistry of Materials article Chemistry Inorganic Chemistry and Materials

  27

  citations
• Bonding Analyses in the Broad Realm of Intermetallics: Understanding the Role of Chemical Bonding in the Design of Novel Materials

  2024 Chemistry of Materials article Engineering Intermetallics and Advanced Alloy Properties

  33

  citations
• Chemical Concepts in Solids

  2024 other Chemistry Inorganic Chemistry and Materials Open access

  1

  citations
• Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations

  2024 Inorganic Chemistry article Physics and Astronomy Advanced Chemical Physics Studies

  37

  citations
• Analysis of Charge Distributions in Functional Transition-Metal Tellurides

  2023 Topics in Catalysis article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Exploring the Interdependence between Electronically Unfavorable Situations and Pressure in a Chalcogenide Superconductor

  2023 Inorganics article Physics and Astronomy Physics of Superconductivity and Magnetism Open access

  2

  citations
• The Orbital Nature of Electron Holes in BaFeO3 and Implications for Defect Chemistry

  2022 The Journal of Physical Chemistry C article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  26

  citations
• Automated Bonding Analysis with Crystal Orbital Hamilton Populations

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

  61

  citations
• First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li- and Na-Ion Batteries Involving Complex Nitrogen-Based Anions

  2022 Chemistry of Materials article Engineering Advancements in Battery Materials

  19

  citations
• An ab initio investigation of the temperature-dependent energetic barriers towards CrAlB and (Mo,Cr)AlB formation in a metastable synthesis scenario

  2022 Nanoscale article Materials Science MXene and MAX Phase Materials Open access

  7

  citations
• Solid‐state quantum chemistry with ΘΦ ( ThetaPhi ): Spin‐liquids , superconductors, and magnetic superstructures made computationally available

  2021 Journal of Computational Chemistry article Physics and Astronomy Physics of Superconductivity and Magnetism

  5

  citations
• Exploring the Possible Anionic Redox Mechanism in Li-Rich Transition-Metal Carbodiimides

  2021 The Journal of Physical Chemistry C article Engineering Advancements in Battery Materials

  5

  citations
• Crystal Orbital Bond Index: Covalent Bond Orders in Solids

  2021 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  392

  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

18 results