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• Systematic Approach To Calculate the Band Gap Energy of a Disordered Compound with a Low Symmetry and Large Cell Size via Density Functional Theory
• Ba3(Cr0.97(1)Te0.03(1))2TeO9: in Search of Jahn–Teller Distorted Cr(II) Oxide
• Phase equilibria in the Y–Ba–Fe–O system
• Effect of lead and caesium on the mechanical, vibrational and thermodynamic properties of hexagonal fluorocarbonates: a comparative first principles study
• Big data need big theory too
• Complex Microstructure and Magnetism in Polymorphic CaFeSeO
• Ethylenediamine-Assisted Hydrothermal Synthesis of NaCaSiO3OH: Controlled Morphology, Mechanism, and Luminescence Properties by Doping Eu3+/Tb3+
• Synthesis, Structure, and Antibacterial Activity of a Thallium(III)-Containing Polyoxometalate, [Tl2{B-β-SiW8O30(OH)}2]12–
• Series of Hydrated Heterometallic Uranyl-Cobalt(II) Coordination Polymers with Aromatic Polycarboxylate Ligands: Formation of U═O—Co Bonding upon Dehydration Process
• Structure and luminescence of a novel orange-yellow-emitting Ca 1.62 Eu 0.38 Si 5 O 3 N 6 phosphor for warm white LEDs, discovered by a single-particle-diagnosis approach
• Variable dimensionality and framework found in a series of quaternary zinc selenites, A 2 Zn 3 (SeO 3 ) 4 · x H 2 O (A = Na, Rb, and Cs; 0≤ x ≤1) and Cs 2 Zn 2 (SeO 3 ) 3 ·2H 2 O
• Statistical inference and adaptive design for materials discovery
• KPb 2 (PO 3 ) 5 : a novel nonlinear optical lead polyphosphate with a short deep-UV cutoff edge
• Quaternary non-centrosymmetric sulfide Y 4 GaSbS 9 : Syntheses, structures, optical properties and theoretical studies
• “All-Three-in-One”: A New Bismuth–Tellurium–Borate Bi3TeBO9 Exhibiting Strong Second Harmonic Generation Response
• Zn 2−a GeO 4 :aRE and Zn 2 Ge 1−a O 4 :aRE (RE = Ce 3+ , Eu 3+ , Tb 3+ , Dy 3+ ): 4f–4f and 5d–4f transition luminescence of rare earth ions under different substitution
• Three-Dimensional Non-Centrosymmetric Ba(II)/Li(I)–Imidazolecarboxylate Coordination Polymers: Second Harmonic Generation and Blue Fluorescence
• Lu 2 CaMg 2 (Si 1−x Ge x ) 3 O 12 :Ce 3+ solid-solution phosphors: bandgap engineering for blue-light activated afterglow applicable to AC-LED
• Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications
• Enabling Nanohybrid Drug Discovery through the Soft Chemistry Telescope
• Computational Screening of All Stoichiometric Inorganic Materials
• Rb 2 SeOCl 4 ·H 2 O: a polar material among the alkali metal selenite halides with a strong SHG response
• Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors
• Syntheses and Characterizations of Three Bismuth(III)‐Containing Mixed‐Metal Phosphates:Ba 2 Bi 2 M II (PO 4 ) 4 (M= Mn, Ni, Cu)
• Xenon in Rigid Oxide Frameworks: Structure, Bonding and Explosive Properties of Layered Perovskite K4Xe3O12
• Search for the Mysterious SiTe—An Examination of the Binary Si–Te System Using First-Principles-Based Methods
• Luminescence and Nonlinear Optical Properties in Copper(I) Halide Extended Networks
• Alkylzinc diorganophosphates: synthesis, structural diversity and unique ability to incorporate zincoxane units
• High-throughput first-principles search for new ferroelectrics
• Sb-Based antiferromagnetic oxychlorides: MSb 2 O 3 (OH)Cl (M = Mn, Fe, Co) with 2D spin-dimer structures