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Experimental Observation and Confirmation of Icosahedral W@Au12 and Mo@Au12 Molecules
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Improved grid-based algorithm for Bader charge allocation
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New Intermetallic Compounds Nd4Co2Mg3 and Sm4Co2Mg3 – an Intergrowth of AlB2 and CsCl Related Slabs
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Ternary Magnesium CompoundsRE23Ni7Mg4(RE= La, Ce, Pr, Nd, Sm) with Pr23Ir7Mg4Type Structure
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Interaction between components in the systems Zr–Mo–P and Hf–Mo–P
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A fast and robust algorithm for Bader decomposition of charge density
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Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
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Atomic-level structure and structure–property relationship in metallic glasses
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Substitution Patterns Understood through Chemical Pressure Analysis: Atom/Dumbbell and Ru/Co Ordering in Derivatives of YCo 5
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Chemical Pressure Schemes for the Prediction of Soft Phonon Modes: A Chemist’s Guide to the Vibrations of Solid State Materials
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Intermetallic Reactivity: Ca 3 Cu 7.8 Al 26.2 and the Role of Electronegativity in the Stabilization of Modular Structures
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Yb9+xCuMg4–x (x = 0.034): A κ-Phase Formed by Lanthanoids
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On the Functionality of Complex Intermetallics: Frustration, Chemical Pressure Relief, and Potential Rattling Atoms in Y 11 Ni 60 C 6
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Law and Disorder: Special Stacking Units—Building the Intergrowth Ce 6 Co 5 Ge 16
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Discerning Chemical Pressure amidst Weak Potentials: Vibrational Modes and Dumbbell/Atom Substitution in Intermetallic Aluminides
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Applied Topological Analysis of Crystal Structures with the Program Package ToposPro
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First-Principles Elucidation of Atomic Size Effects Using DFT-Chemical Pressure Analysis: Origins of Ca 36 Sn 23 ’s Long-Period Superstructure
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Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB 5 Intermetallics
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A Nonacoordinated Bridging Selenide in a Tricapped Trigonal Prismatic Geometry Identified in Undecanuclear Copper Clusters: Syntheses, Structures, and DFT Calculations
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Electron-Deficient Eu6.5Gd0.5Ge6 Intermetallic: A Layered Intergrowth Phase of the Gd5Si4- and FeB-Type Structures
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A μ 9 -Iodide in a Tricapped Trigonal-Prismatic Geometry
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Acid–Base Chemistry in the Formation of Mackay-Type Icosahedral Clusters: μ3-Acidity Analysis of Sc-Rich Phases of the Sc–Ir System
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Lu8Te and Lu7Te. Novel Substitutional Derivatives of Lutetium Metal
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Nanosized (μ 12 -Pt)Pd 164- x Pt x (CO) 72 (PPh 3 ) 20 ( x ≈ 7) Containing Pt-Centered Four-Shell 165-Atom Pd−Pt Core with Unprecedented Intershell Bridging Carbonyl Ligands: Comparative Analysis of Icosahedral Shell-Growth Patterns with Geometrically Related Pd 145 (CO) x (PEt 3 ) 30 ( x ≈ 60) Containing Capped Three-Shell Pd 145 Core
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Electronic Packing Frustration in Complex Intermetallic Structures: The Role of Chemical Pressure in Ca 2 Ag 7
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DFT-Chemical Pressure Analysis: Visualizing the Role of Atomic Size in Shaping the Structures of Inorganic Materials
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Mn 39 Si 9 N x : Epitaxial Stabilization as a Pathway to the Formation of Intermetallic Nitrides
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Epitaxial Stabilization between Intermetallic and Carbide Domains in the Structures of Mn 16 SiC 4 and Mn 17 Si 2 C 4
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Atomic packing and short-to-medium-range order in metallic glasses
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The basic polyhedral clusters, the optimum glass formers, and the composition-structure-property (glass-forming ability) correlation in Cu–Zr metallic glasses
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Accurate and efficient algorithm for Bader charge integration
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Local Topology vs. Atomic-Level Stresses as a Measure of Disorder: Correlating Structural Indicators for Metallic Glasses
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Structure and magnetic properties of RE4CoCd and RE4RhCd (RE = Tb, Dy, Ho)
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A grid-based Bader analysis algorithm without lattice bias
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Short-range order in theoretical models of binary metallic glass alloys
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Metallic Phase with Long-Range Orientational Order and No Translational Symmetry
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A dense non-crystallographic packing of equal spheres
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Geometric Frustration of Icosahedron in Metallic Glasses
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Rows of corner- and face-sharing Mg4 tetrahedra arranged as hexagonal rod packing in the hexagonal Laves phases REMg2 and the rare earth-rich phases RE 9CoMg4 (RE=Y, Dy-Tm, Lu)
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XXXV. The Crystal Structure of Fe2P, Fe2N, Fe3N and FeB
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Candidate Atomic Cluster Configurations in Metallic Glass Structures
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Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl
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Crystal Structure Refinements of the Ti3P-Type Phosphides Nb3P and Zr3P.
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Crystal Structure Refinement of the kappa-Phase in the Hf--Mo--P System.
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