1,428 datasets found

<div> <div> <div> <p>Dual function materials (DFMs) enable reactive carbon capture (RCC), an intensified approach to carbon dioxide capture and...

<p>The adsorption energies of perfluorobutanesulfonic acid, perfluorobutanoic acid, and trifluoroacetic acid on functionalized activated carbon are calculated from...

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size...

This study introduces new models that incorporate layer corrugation and interface roughness into standard approaches for measuring interface stress in nanomultilayers (NMLs)....

Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global...

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

<p>Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are...

The intrinsic stress in nanomultilayers (NMLs) is typically dominated by interface stress, which is particularly high in immiscible Cu/W NMLs. Here, atomistic simulations with a...

Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural...

Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when...

<p>This dataset accompanies the study "Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds" and provides input and...

<p>Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous...

<p>Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet,...

A first-principles approach for calculating ion separation in solution through 2D membranes is proposed. Ionic energy profiles across the membrane are obtained first, where...

<p>We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes....

<p>Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are...

<p>The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential...

<p>Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian...

<h1>Dataset: Interoperable DFT OCV Workflows (Final Alignment)</h1> <div> <div> <div> <div> <p>We present a dataset enabling...

<p><span dir="ltr">Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling appli</span><span dir="ltr">cations in...