Advanced Functional Materials, EarlyView.Rational halogen mixing strategy was employed to shift the bandgap of Cs2PbBr2I2 from ultraviolet to visible region, enabling first realization of a visible‐light photodetector with this 2D layered Ruddlesden‐Popper perovskite material. Under illumination, light‐induced internal field forms and drives trap‐mediated persistent photoconductivity ...
Md Fahim Al Fattah +11 more
wiley +1 more source
Microheterogeneity in Liquid Water Associated with Hydrogen-Bond Cooperativity-IR Spectroscopic and MD Simulation Study of Temperature Effect. [PDF]
Int J Mol SciFilipczak P +3 more
europepmc +1 more source
Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr
Advanced Functional Materials, EarlyView.We report the lithium intercalation in the layered van der Waals crystal CrSBr, revealing strongly anisotropic ion‐migration dynamics. Optical and electrical characterization of exfoliated CrSBr shows lithium diffusion coefficients that differ by more than an order of magnitude along a‐ and b‐directions, consistent with molecular dynamics simulations ...
Kseniia Mosina +13 more
wiley +1 more source
Mechanism of OH*-Modified 4H-SiC Surface with Scratches Based on ReaxFF MD Simulation. [PDF]
Micromachines (Basel)Yan D, Huang H, Xue M, Duan N.
europepmc +1 more source
Fluoride‐Free Adhesives for Low Surface Energy Fluorinated Substrates
Advanced Functional Materials, EarlyView.A universal, fluoride‐free adhesive achieves a record 4.91 MPa bond strength on PTFE by leveraging amine/amide dipole–dipole interactions, without fluorinated components. This sustainable strategy overcomes the environmental and performance limits of PFAS‐based adhesives, enabling robust, eco‐conscious bonding across diverse materials.
Siqi Zheng +7 more
wiley +1 more source
Molecular Insights into the Temperature-Dependent Binding and Conformational Dynamics of Noraucuparin with Bovine Serum Albumin: A Microsecond-Scale MD Simulation Study. [PDF]
Pharmaceuticals (Basel)Bahena-Culhuac E, Bello M.
europepmc +1 more source
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Unraveling the Specific Recognition Between PD-L1 and Engineered CLP002 Functionalized Gold Nanostructures: MD Simulation Studies. [PDF]
MoleculesGiannetti M +7 more
europepmc +1 more source
Advanced Functional Materials, EarlyView.Ag+‐mediated hydrothermal crystal engineering promotes preferential [hk1]‐oriented growth of Sb2Se3 via an ultrathin MoOx interlayer, improving crystallinity and suppressing non‐radiative recombination. The optimized Ag+ treatment photocathode delivers 24.7 mA cm−2 at 0 VRHE and improved stability, revealing an ion‐modulated route to high‐performance ...
Ziying Zhang +10 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Fe and P co‐doped Co9S8 nanocorals (Fe, P‐Co9S8) are successfully synthesized by a heteroatom engineering strategy, which exhibit outstanding bifunctional electrocatalytic performance for both the hydrogen evolution reaction (HER) and hydrazine oxidation reaction (HzOR).
Yuying Meng +8 more
wiley +1 more source