Hybrid Solvation Model for Analyzing the Binding of Yttrium and Calcium Cations to the Lanmodulin Protein Using the Fragment Molecular Orbital Method 来源：ACS PublicationsA hybrid solvation model combining microsolvation with continuum solvent is proposed to analyze the binding of calcium and yttrium cations to the lanmodulin protein (PDB: 6MI5), using the fragment molecular orbital method combined with partition analysis. The contributions of protein deformation, metal ion desolvation, and the formation of a water cluster from desolvated metal ions, as well as protein–ion and water-ion interact...
Release time:
2026
-
07
-
17
viewed：0
来源：ACS PublicationsChemically flexible A2B2O7 oxides are attractive candidates for designing structure-specific functional materials by judicious substitution. However, modulating functionality by substitution is governed by the solubility limits of the substituent. Present work reports an a typical 10 mol % solubility of Y3+ in La2Ti2O7(LTO:10Y), substantially lower than 60 mol %, anticipated by cationic radius ratio guidelines (rA/rB) for A2B2O7. Systematic experimental and theoretical investigations have been performed to justify this limited solubility. The solubility of Y3+ in La2Ti2O7 wa...
Release time:
2026
-
07
-
16
viewed：0
来源：ACS PublicationsRational design of Eu2+-activated red phosphors under visible light excitation remains a critical challenge in various fields such as photonics, optoelectronics, and white-light-emitting diodes. Herein, we engineer high density traps with a double metastable state in the SrZnOS matrix by constructing the reversible infinitesimal photoelectrochemical layered micro-unit battery structure via co-doping Eu2+ and Dy3+ ions for achieving robust red luminescence. The resulting SrZnOS:Eu2+,Dy3+ phosphor exhibits intense red photoluminescence at 620 nm under 468 nm excitation, matchi...
Release time:
2026
-
07
-
16
viewed：0
来源：ACS PublicationsPolaron formation has emerged as an important mechanism for unconventional luminescence in metal halide semiconductors. Here, we show that incomplete rare-earth-ion doping in the zero-dimensional hybrid halide (TMBA)2MnCl4 induces magnetic-polaron-mediated emission, rather than conventional local d-d or f-f transitions. Single-crystal structural analysis reveals that the compounds consist of isolated [MnCl4]2– tetrahedra separated by TMBA+ cations, forming a zero-dimensional framework. Upon rare-earth incorporation, Mn2+ ions retain tetrahedral coordination without the forma...
Release time:
2026
-
07
-
15
viewed：0