1,221 datasets found

X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents...

The performance of Ni-based oxygen evolution reaction (OER) electrocatalysts is enhanced upon Fe incorporation into the structure or Fe uptake from the electrolyte. In light of...

In this work, we present a comprehensive dataset designed to facilitate the prediction of metal fatigue life using deep learning techniques. The dataset includes detailed...

2D semiconductors are considered as a promising alternative to silicon for future electronics. This class of materials possesses different advantages including atomically sharp...

Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this...

Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this...

Thin film organic photovoltaics (OPVs) aspire to extract solar energy in a green, high efficiency, and cost-effective pathway, offering a sustainable solution to energy and...

This database contains phosphorus and sulfur K-edge X-ray absorption near-edge structure (XANES) of delithiated Lithium-Phosphorus-Sulfur compounds. The structures were...

The high-throughput molecular exploration and screening of organic electronic materials often starts with either a 'top-down' mining of existing repositories, or the 'bottom-up'...

Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance,...

Materials for high-temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to...

Predicting the ground state spin of transition metal complexes is a challenging task. Previous attempts have been focused on specific regions of chemical space, whereas a more...

Isostructural metal-organic frameworks (MOFs), namely MFU-4 and MFU-4-Br, in which the pore apertures are defined by anionic side ligands (Cl− and Br−, respectively), were...

Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical...

Comprehending the structure and dynamics of water is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While...

Nonfused ring electron acceptors (NFREAs) are interesting n-type near infrared (NIR) photoactive semiconductors with strong molecular absorption and easy synthetic route....

Augmented plane wave methods enable an efficient description of atom-centered or localized features of the electronic density, circumventing high energy cutoffs and thus...

Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical...

Photocatalytic conversion of CO₂ into fuel feed stocks is a promising method for sustainable fuel production. A highly attractive class of materials,...

Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of...