Results 131 to 140 of about 13,478,919 (312)
Thermally Robust Room‐Temperature Interlayer Excitons in a Hybrid van der Waals Heterostructure
Advanced Functional Materials, EarlyView.We report an optically active interlayer exciton in a hybrid van der Waals (PEA)2PbBr4/MoS2 heterostructure that remains thermally stable up to 400 K. The emission exhibits polarization anisotropy consistent with an out‐of‐plane optical transition‐dipole component and shows lifetime extension indicative of electron–hole separation.
Seoyeon Ko +9 more
wiley +1 more source
, 2014 Ability to perform a feasible and reliable computation of thermochemical properties of chemically complex actinide-bearing materials would be of great importance for nuclear engineering.
Kowalski, Piotr +3 more
core +1 more source
Atom‐Efficient Cerium‐Based Molecular Cages as Biocompatible Reactive Oxygen Scavengers
Advanced Healthcare Materials, EarlyView.Discrete mixed‐valent cerium molecular cages organize accessible redox centers within confined coordination environments and scavenge superoxide, hydrogen peroxide, and hydroxyl radicals. Encapsulation of the lead cage in an ROS‐responsive DTP nanoplatform enables lesion‐associated delivery, attenuates macrophage oxidative stress and inflammation, and ...
Chao Li +9 more
wiley +1 more source
, 2018 This letter highlights additional mathematical relationships between the Fermi–Löwdin orbital self-interaction correction (FLO-SIC) formalism and the localization equation constraints in SIC-DFT.
Bryan M. Wong (1266129) +3 more
core +1 more source
Constant inner potential DFT for modelling electrochemical systems under constant potential and bias
npj Computational MaterialsElectrochemical systems play a decisive role in, e.g. clean energy conversion but understanding their complex chemistry remains an outstanding challenge.
Marko M. Melander +3 more
doaj +1 more source
Advanced Materials, EarlyView.Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu +3 more
wiley +1 more source
Journal of Applied Informatics and ComputingThe Discrete Fourier Transform (DFT) allows the digital signals representation in the frequency domain by decomposing discrete signals into finite sinusoidal components.
Fajar Ilham Maulana +2 more
doaj +1 more source
Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses
Advanced Materials, EarlyView.Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami +15 more
wiley +1 more source
Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory. [PDF]
Front Chem, 2020 Cao P, Fang J, Gao X, Tian F, Song H.
europepmc +1 more source
Advanced Materials, EarlyView.Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam +6 more
wiley +1 more source