Efficient Charge Transport in Zero‐Dimensional Perovskite for Ultrahigh‐Sensitivity X‐Ray Detection
Advanced Functional Materials, EarlyView.A novel mono‐octahedral 0D Bi‐based Dpy3Bi2I12 perovskite strengthens the internal hydrogen bonds and forms a quasi‐2D lattice, exhibits exceptional charge transport and mobility, achieving high X‐ray sensitivity and ultralow‐dose imaging, and setting a new benchmark for 0D detector performance.
Xin Song +16 more
wiley +1 more source
Molecular Dynamics and Quantum Chemical Insights into the Molecular Basis of Differential Toxicity of the Mycotoxin Deoxynivalenol (DON) and Its Microbial Derivatives DOM‑1 and 3-<i>epi</i>-DON. [PDF]
ACS OmegaLal K +5 more
europepmc +1 more source
Color Routing and Beam Steering of Single‐Molecule Emission with a Spherical Silicon Nanoantenna
Advanced Functional Materials, EarlyView.We experimentally demonstrate broadband directional emission from single molecules using a single spherical silicon nanoparticle assembled via DNA origami. By varying nanoparticle (NP) size and emitter position, we achieve unidirectional emission, beam steering, and color routing at the nanoscale, revealing modal interference as the underlying ...
María Sanz‐Paz +9 more
wiley +1 more source
Quantum chemical modeling, molecular docking, and ADMET evaluation of imidazole phenothiazine hybrids. [PDF]
Sci RepShukla D +11 more
europepmc +1 more source
Artificial Intelligence as the Next Visionary in Liquid Crystal Research
Advanced Functional Materials, EarlyView.The functions of AI in the research laboratory are becoming increasingly sophisticated, allowing the entire process of hypothesis formulation, material design, synthesis, experimental design, and reiterative testing to be automated. In our work, we conceive how the incorporation of AI in the laboratory environment will transform the role and ...
Mert O. Astam +2 more
wiley +1 more source
s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe2 Thermoelectrics
Advanced Functional Materials, EarlyView.Metavalent bonding (MVB) underpins the exceptional property portfolio of chalcogenides. Typical MVB solids are mainly found in p‐bonded systems. This work reveals that MVB can also be formed with s‐p orbital interactions upon forming a single‐electron σ‐bond, as exemplified in AgBiSe2.
Binrong Huang +13 more
wiley +1 more source
Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights. [PDF]
Sci RepSasikala V +7 more
europepmc +1 more source
Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals
Advanced Functional Materials, EarlyView.Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser +6 more
wiley +1 more source
Equivariant learning leveraging geometric invariances in 3D molecular conformers for accurate prediction of quantum chemical properties. [PDF]
Sci RepSun J, Cao Y, Hu H, Qi B.
europepmc +1 more source
Spin Defects in Hexagonal Boron Nitride as 2D Strain Sensors
Advanced Functional Materials, EarlyView.We demonstrate that boron‐vacancy (VB${\rm V}_{\rm B}$) centers in hexagonal boron nitride (hBN) enable quantitative strain sensing with sub‐micrometer resolution. Using this approach under continuously tunable in‐plane stress, we precisely quantify strain‐induced shifts of the E2g${\rm E}_{2{\rm g}}$ Raman mode in multilayer hBN, establishing VB${\rm ...
Zhao Mu +7 more
wiley +1 more source