Results 81 to 90 of about 1,238,882 (296)
Advanced Functional Materials, EarlyView.Rapid microwave plasma torch engineering tunes crystal phases, carbon graphitization and oxygen‐vacancy defects in HfO2/C@C core‐shell fibrous membranes. Synergistic multi‐loss effects optimize impedance matching to deliver −65.75 dB reflection loss and a 7.37 GHz effective bandwidth for flexible electromagnetic wave absorption.
Qichao Ding +14 more
wiley +1 more source
Predicting electronic structures at any length scale with machine learning
npj Computational Materials, 2023 The properties of electrons in matter are of fundamental importance. They give rise to virtually all material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant gas planets.
Lenz Fiedler +7 more
doaj +1 more source
Advanced Functional Materials, EarlyView.The 2D carbon‐supported Gd–CuO exhibits strong interfacial electronic coupling, abundant oxygen vacancies, and highly exposed active sites, enabling efficient CO enrichment and C─C coupling toward selective and durable CO2‐to‐C2H4 conversion. ABSTRACT Copper‐based catalysts are promising for electrochemical CO2 reduction toward value‐added chemicals ...
Xueya Zhu +11 more
wiley +1 more source
CO2@C84: DFT Calculations of Structure and Energetics
InorganicsEncapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The
Zdeněk Slanina +4 more
doaj +1 more source
TD-DFT calculations for ECD spectroscopic study
: TD-DFT calculations for ...
Herrebout, Wouter
core +1 more source
DFT Calculations on Heterocyclacenes
, 2016 Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations.
Rolf Gleiter (1457044) +2 more
core +1 more source
Advanced Functional Materials, EarlyView.This work presents a closed‐loop optimization workflow integrating CatBot, an automated synthesis and testing system, to discover NiMo hydrogen‐evolution catalysts. CatBot synthesised and evaluated 228 unique samples, identifying the best performing catalysts for transfer to nickel‐foam electrodes. The best candidate is highly active, reaching 1 Acm−2${
Paolo Vincenzo Freiesleben de Blasio +7 more
wiley +1 more source
Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
, 2021 Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability.
core +2 more sources
Advanced Functional Materials, EarlyView.Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley +1 more source
Advanced Functional Materials, EarlyView.This work reveals the influence of polymer side‐chain electronic effects on the Li+ solvation sheath in gel polymer electrolytes. Electron‐donating side chains induce the strong Li+ coordination and FDMA‐dominated solvation, impeding Li+ desolvation, whereas electron‐withdrawing side chains weaken Li+ coordination, facilitating anion‐rich solvation and
Xianbin Wu +7 more
wiley +1 more source