1,381 datasets found

<p>Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium...

<p>Density-functional theory (DFT) is a cornerstone of computational materials science. The Density-Functional Toolkit (DFTK) is a recent plane-wave DFT code, written with...

<p>Chiral graphene nanoribbons offer a versatile playground to control electronic and magnetic prop-erties in a onedimensional graphene nanostructure. In a recent...

<p>This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Beyond-quasiparticle transport with vertex...

The electronic behavior of AlN/GaN heterojunction is investigated at thicknesses of 1.2~4.2 nm and biaxial strain of -8%~8% based on density functional theory. The structural...

<p>This dataset provides all the computational data required to reproduce the results and figures from the associated paper which investigates the critical role of ligand...

<p>This dataset contains the model training scripts, training sets, evaluation results, and analysis notebooks associated with the work "Resolving the Body-Order Paradox...

<p>This document contains all raw data for microstructure and electromagnetic parameters from the unpublished thesis titled: Influence of Ho³⁺...

<p>Leveraging our recent development, which incorporates hole and particle information into the multi-channel molecular orbital image (MolOrbImage), to generate...

<p>Emergent quasiparticles in solids often exhibit unique topological properties as a result of the complex interplay between charge, orbital, spin and lattice degrees of...

<p>Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for...

<p>Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for...

<p>We demonstrate that non-diffusive, fluid-like heat transport, such as heat backflowing from cooler to warmer regions, can be induced, controlled, and amplified in...

<p>Crafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure...

<p>Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new...

Graphene nanoribbons (GNRs) with zigzag edges are promising materials for spintronic devices due to their tunable bandgaps and spin-polarized edge states. Porphyrins offer...

<p>Enhancing cycling reversibility in high-energy-density lithium metal batteries (LMBs) necessitate precise management of electrolyte-derived electrochemical reactions at...

<p>A key technical challenge inhibiting fossil-free energy generation, which is especially pronounced  in solar plants, is the inherent intermittency. Since...

<p><span lang="EN-US">The overall development of the machine learning force field (MLFF) has advanced rapidly, with a wide range of models emerging in recent years....

<p>Nanostructured hybrid films composed of tungsten oxide (WO_<em>x</em>) nanoclusters and vertically aligned carbon nanotubes (CNTs)...