Advanced Materials, EarlyView.A multifunctional bioactive PEEK‐based implant (Mn@p/MBG‐SPEEK) is engineered to combat implant‐associated infections while promoting osteogenesis. The hybrid surface activates PI3K/Akt/mTOR and AP‐1 signaling pathways for osteogenic differentiation, while Mn coordination induces electronic coupling that narrows the HOMO‐LUMO energy gap and enhances ...
Zhiyan Xu +7 more
wiley +1 more source
Distinct 2D <i>p</i>(2 × 2) Sn/Cu(111) Superstructure at Low Temperature: Experimental Characterization and DFT Calculations of Its Geometry and Electronic Structure. [PDF]
Nanomaterials (Basel)Liang X, Luh DA, Cheng CM.
europepmc +1 more source
Stabilized Bi(III) Sites Direct *NH2OH Pathway for Efficient Cyclohexanone Oxime Electrosynthesis
Advanced Materials, EarlyView.The electron‐buffering effect stabilizes Bi3+ sites under electroreductive conditions, preserving a favorable interfacial water configuration that sustains the selective *NH2OH pathway and enables efficient cyclohexanone oxime electrosynthesis. ABSTRACT Coupling electrocatalytic nitrite reduction reaction (NO2−RR) with cyclohexanone conversion enables ...
Zichao Xi +8 more
wiley +1 more source
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations. [PDF]
J Chem Theory ComputMitoli D +5 more
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Advanced Materials, EarlyView.In this work, we introduce ancillary‐ligand‐mediated growth control of ultrathin CsPbI3 PeNPLs to achieve highly uniform thickness and reduced agglomeration. Strong ancillary‐ligand coordination to the perovskite surface regulates nucleation and improves surface passivation, enabling color‐pure emission and preferentially oriented superlattices.
Jongbeom Kim +23 more
wiley +1 more source
Microwaved schiff base dialdehyde cellulose-chitosan hydrogels for sustained drug release with DFT calculations. [PDF]
BMC ChemTohamy HS.
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Electrically Tunable Heliconical Smectic Superstructure in Polar Fluids
Advanced Materials, EarlyView.Strong dipole–dipole interactions give rise to an emergent polar smectic phase with spontaneous chiral symmetry breaking. This resulting polar heliconical smectic superstructure enables novel functionalities in polar fluids, such as color modulation driven by electric field strength and frequency, as well as second‐harmonic generation amplification ...
Hiroya Nishikawa +5 more
wiley +1 more source
Dissecting the Diverse Reactivity of β-Diketiminate Aluminum(I) Compound towards Azaarenes: Insight From DFT Calculations. [PDF]
ChemistryChan KL, Lau PF, Lin Z.
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Giant Anisotropy and High Second‐Order Nonlinearity of 3R‐MoS2 for Multifunctional Photonics
Advanced Materials, EarlyView.Graphical abstract highlights, 3R‐polytype of MoS2 (3R‐MoS2) as a multifunctional photonic platform enabled by giant optical anisotropy and optical nonlinearities, demonstrating subdiffractional waveguiding, giant second‐harmonic (SH) generation, and high‐performance reflective polarization control.
Georgy Ermolaev +17 more
wiley +1 more source
Exploring the Stability and Electronic Properties of Janus TMCSe Monolayers via DFT Calculations. [PDF]
ACS OmegaCampos Ortiz LÁ +6 more
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