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RESEARCH PAPER · Inorganic Chemistry · 2024

Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations

Peter C. Müller, Nathalie Schmit, Leander Sann, Simon Steinberg, Richard Dronskowski

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Fragment Orbitals Extracted from First-Principles Plane-Wave CalculationsOriginalExploring the correlation between chemical bonding and structural distortions in TbCu0.33Te24Orbital-based bonding analysis in solids27Trendbericht Festkörperchemie und Materialforschung 20250Unraveling the Origin of Unusual Cs Atom Disorder in Cesium Octahedral Molybdenum Halide Cluster Compounds, Cs2[{Mo6Xi8}Xa6] (X = Cl and Br)2Adsorption and molecular transformation mechanisms of mercury sulfide on mackinawite surfaces: A DFT-D3 study9(Sr9N1.33(8))(SrIn3)[CN3] and Sr4(Sr6N)2[In4][CN3]4: Two Fully Deprotonated Guanidinates Accessible from Pressureless Sodium Flux Synthesis5Density Functional Theory Investigation of Simple N-Heterocyclic Carbenes Adsorbed on the Pd/Cu(111) Single-Atom Alloy Surface1pengWann: Descriptors of chemical bonding from Wannier functions0Tellurides as Zintl phases?45d Orbital Covalency Controls the High‐Pressure Polymorphism of BaO1LOPOSTER : A Cascading Postprocessor for LOBSTER14CO Oxidation on Single Transition Metal Atoms Supported on 2D ZnO: Role of Antibonding-State Center Shifts in Catalytic Efficiency6Antibonding and electronic instabilities in GdRu 2 X 2 (X = Si, Ge, and Sn): a new pathway toward developing centrosymmetric skyrmion materials4Interlayer multi-level orbital coupling in 2D materials: Beyond the two-level paradigm0Electronic states of the functional semiconducting silicides Mg 2 Si, BaSi 2 , and β -FeSi 21Ultralow Thermal Conductivity in Layered CuGe 2 Se 30Ultralow Thermal Conductivity in Layered CuGe 2 Se 35Tellurides as Zintl phases—to be or not to be?1Mögliche Peierls‐Verzerrung durch die Bildung von Re 2 ‐Dimeren in den LaNiO 2 ‐Typ Nitriden Ln ReN 2 ( Ln = Pr, Nd)0Possible Peierls Distortion Through Re 2 Dimer Formation in the LaNiO 2 ‐Type Nitrides Ln ReN 2 ( Ln = Pr, Nd)1Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+ U for Mixed d–f Electron Compounds3Eu 2 Li(C 3 )H: A Carbide Hydride Phase Incorporating Eu 2+1Electronic Structure and Thermal Properties of a Cubic Laves Compound NaAg 2 Featuring a [Ag 4 ] 2– Pyrochlore Network0Cation-Tuned Reaction Mechanisms in Metal Dicyanamide Anodes for Lithium-Ion Batteries with High Reversible Capacity2Engineering activity-selectivity trade-offs in acetylene semi-hydrogenation via unoccupied d-band ratio for MoS2-supported single-atom catalysts2Tools for Understanding Molecular Orbital Interactions of Molecules on Surfaces─Density Functional Theory Calculations of H2 Adsorbed on Cu(111) and Pd/Cu(111)0Unveiling Ca 9 N 4 Te 3 : A New Motif in Alkaline‐Earth Metal Chalcogenide Nitrides: A Combined Experimental and Computational Study0Extended Anionic Network in Mixed‐Valent Nitridocobaltates(I/II) Ln Co 2 N 2 ( Ln = La, Pr, Nd)0Phase-Pure Synthesis and Thermal Transport Properties of Metallic Telluride Cu5Ge2Te71Correspondence On: “s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe2 Thermoelectrics”0Beyond d -Band Models: Unoccupied Valence Band Ratio Governs CO Oxidation on BiCuSeO-Supported Single-Atom Catalysts0Trapping the Excess Electron of FeB-Type CeSi by Hydrogenation ─ Formation of Ferromagnetic Hydrides CeSiH x ( T C ≈ 24 K)1Linking electronic bonding and short-range order to strength in α-titanium alloys: A first-principles study0Magnetic Phases of Hypercoordinated Europium Fluorides under High Pressure0Borosulfates Hosting Se 4 2+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism0Borosulfates Hosting Se 4 2+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism0

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  2. Orbital-based bonding analysis in solids

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  3. Trendbericht Festkörperchemie und Materialforschung 2025

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  4. Unraveling the Origin of Unusual Cs Atom Disorder in Cesium Octahedral Molybdenum Halide Cluster Compounds, Cs2[{Mo6Xi8}Xa6] (X = Cl and Br)

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  5. Adsorption and molecular transformation mechanisms of mercury sulfide on mackinawite surfaces: A DFT-D3 study

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  6. (Sr9N1.33(8))(SrIn3)[CN3] and Sr4(Sr6N)2[In4][CN3]4: Two Fully Deprotonated Guanidinates Accessible from Pressureless Sodium Flux Synthesis

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    Robert U. Stelzer, Yixu Wang, Richard Dronskowski, Rainer Niewa

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  7. Density Functional Theory Investigation of Simple N-Heterocyclic Carbenes Adsorbed on the Pd/Cu(111) Single-Atom Alloy Surface

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  8. pengWann: Descriptors of chemical bonding from Wannier functions

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  9. Tellurides as Zintl phases?

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  10. 5d Orbital Covalency Controls the High‐Pressure Polymorphism of BaO

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    Sophie Kogan, Anastassia N. Alexandrova, Harry W. T. Morgan

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  11. LOPOSTER : A Cascading Postprocessor for LOBSTER

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  12. CO Oxidation on Single Transition Metal Atoms Supported on 2D ZnO: Role of Antibonding-State Center Shifts in Catalytic Efficiency

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  13. Antibonding and electronic instabilities in GdRu 2 X 2 (X = Si, Ge, and Sn): a new pathway toward developing centrosymmetric skyrmion materials

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  15. Electronic states of the functional semiconducting silicides Mg 2 Si, BaSi 2 , and β -FeSi 2

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  16. Ultralow Thermal Conductivity in Layered CuGe 2 Se 3

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  17. Ultralow Thermal Conductivity in Layered CuGe 2 Se 3

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  18. Tellurides as Zintl phases—to be or not to be?

    Japanese Journal of Applied Physics · 2025-11-17

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  19. Mögliche Peierls‐Verzerrung durch die Bildung von Re 2 ‐Dimeren in den LaNiO 2 ‐Typ Nitriden Ln ReN 2 ( Ln = Pr, Nd)

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  20. Possible Peierls Distortion Through Re 2 Dimer Formation in the LaNiO 2 ‐Type Nitrides Ln ReN 2 ( Ln = Pr, Nd)

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  21. Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+ U for Mixed d–f Electron Compounds

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  22. Eu 2 Li(C 3 )H: A Carbide Hydride Phase Incorporating Eu 2+

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  23. Electronic Structure and Thermal Properties of a Cubic Laves Compound NaAg 2 Featuring a [Ag 4 ] 2– Pyrochlore Network

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  24. Cation-Tuned Reaction Mechanisms in Metal Dicyanamide Anodes for Lithium-Ion Batteries with High Reversible Capacity

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  25. Engineering activity-selectivity trade-offs in acetylene semi-hydrogenation via unoccupied d-band ratio for MoS2-supported single-atom catalysts

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  26. Tools for Understanding Molecular Orbital Interactions of Molecules on Surfaces─Density Functional Theory Calculations of H2 Adsorbed on Cu(111) and Pd/Cu(111)

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  30. Correspondence On: “s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe2 Thermoelectrics”

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  31. Beyond d -Band Models: Unoccupied Valence Band Ratio Governs CO Oxidation on BiCuSeO-Supported Single-Atom Catalysts

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  32. Trapping the Excess Electron of FeB-Type CeSi by Hydrogenation ─ Formation of Ferromagnetic Hydrides CeSiH x ( T C ≈ 24 K)

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  33. Linking electronic bonding and short-range order to strength in α-titanium alloys: A first-principles study

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  34. Magnetic Phases of Hypercoordinated Europium Fluorides under High Pressure

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  36. Borosulfates Hosting Se 4 2+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism

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