Results 101 to 110 of about 13,478,919 (312)
Advanced Functional Materials, EarlyView.The APTES linker establishes a permanent interfacial dipole, reducing the work function of n‐GaN from 3.55 to 3.29 eV. This strengthens the built‐in electric field, significantly accelerating hole extraction to drive the oxygen evolution reaction (OER). Ultimately, this tailored charge‐separation architecture achieves a remarkable 4.78‐fold enhancement
Jeong‐Kyun Oh +15 more
wiley +1 more source
Decoupled DFT-
, 2023 : The DFT-21 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions.
Lamoen, Dirk +2 more
core
Energies, 2019 Several window functions are currently applied to improve the performance of the discrete Fourier transform (DFT) harmonic detection method. These window functions exhibit poor accuracy in measuring the harmonic contents of a signal with high-order and ...
Zhenhua Li, Tinghe Hu, Ahmed Abu-Siada
doaj +1 more source
Endosomal Escape of siRNA Polyplexes: A Molecular Dynamics Perspective on Underlying Mechanisms
Advanced Functional Materials, EarlyView.Molecular dynamics simulations reveal distinct endosomal escape mechanisms of siRNA nanoparticles, ranging from electrostatic membrane attachment to hydrophobic membrane fusion. Hydrophobic residues and anionic endosomal lipids emerge as key determinants of membrane disruption, linking molecular interactions to experimental delivery performance and ...
Katharina M. Steinegger +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Neuromorphic plasticity in OECTs is governed by the post‐stimulus evolution of coupled ionic and electronic states. Semiconductor chemistry and morphology, electrolyte composition and interfaces, and device architecture regulate ion injection, transport, confinement, and release, shifting responses from rapidly relaxing STP to metastable memory and ...
Inho Lee +9 more
wiley +1 more source
Achieving vibrational energies of diatomic systems with high quality by machine learning improved DFT method. [PDF]
RSC Adv, 2022 Yang Z +7 more
europepmc +1 more source
Advanced Functional Materials, EarlyView.This study introduces selenium‐integrated cyanine dye (Se‐Cyn), with superior photostability, absorption, and photothermal efficiency, outperforming ICG in NIR window. Its nanoparticle form remains stable in water, accumulates in tumors, and enables strong optoacoustic imaging and effective phototherapy outcomes.
Divyesh Shelar +11 more
wiley +1 more source
DFT Method Used for Prediction of Molecular and Electronic Structures of Mn(VI) Macrocyclic Complexes with Porhyrazine/Phthalocyanine and Two Oxo Ligands. [PDF]
Materials (Basel), 2023 Chachkov DV, Mikhailov OV.
europepmc +1 more source
Efficient Magnetization Switching Driven by Orbital Torque in Light 3d Transition‐Metal Nitrides
Advanced Functional Materials, EarlyView.Efficient magnetization switching is demonstrated through orbital torque generated from light 3d transition‐metal nitride. Transition‐metal nitrides are established as effective sources of orbital angular momentum for current‐induced switching, highlighting their potential for low‐power next‐generation orbitronic devices beyond conventional heavy‐metal‐
Gaurav K. Shukla +3 more
wiley +1 more source
Carbohydrate-aromatic π interactions: A test of density functionals and the DFT-D method
, 2009 The performance of a number of computational approaches based upon density functional theory (DFT) for the accurate description of carbohydrate-π interactions is described.
Burton, Neil A. +9 more
core +1 more source