211 datasets found

Here, we develop a self-assembly technique to synthesize 1-nm-thick rutile-structured high-entropy oxides (RuIrFeCoCrO₂) from naked metal ions assembly and oxidation at...

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

Radioactive technetium-99 (99Tc) is present in nuclear and medical waste. Its immobilization by magnetite (FeIIFeIII2O4) has been studied in the last decades, showing that...

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

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

<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>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>The study of magnetism in transition metals is a cornerstone in understanding complex electronic and magnetic interactions in condensed matter systems. Among transition...

<p>We calculated the interaction energies of hydrogen-benzene and hydrogen-hydrogen complexes using dispersion-inclusive exchange-correlation functionals in density...

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

Transition metal complexes, particularly copper hydrides, play an important role in various catalytic processes and molecular inorganic chemistry. This study employs synchrotron...

All primary data files of measurements and processed data of the journal article mentioned under related publications from Estes group can be found here. Data from collaborating...

Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization More information can be found in the...

In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for...

The bidentate ligand 3-(pyrid-2-yl)-1,2,4,5-tetrazines (TzPy) coordinates in the complex [CyRuCl(TzPy)]PF6 [1]+ (Cy =.eta.6-p-cymene). The DFT data, NMR, Kinetics,...

Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures...

Topological insulators have been studied intensively over the last decades. Among these materials, three-dimensional (3D) zirconium pentatelluride (ZrTe5) stands out as one of...