151 datasets found

<p>This record contains the computational data associated with the manuscript “Distinct O₂ activation regimes and an activation–removal...

<p>Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a...

<p>We establish a set of exact sum rules that relate the interatomic force constants to the frequency-dependent electromagnetic susceptibility of a solid or molecule,...

Magnet/superconductor hybrid systems have been put forward as a platform for realizing topological superconductivity. We investigated the heterostructure of ferromagnetic...

<p>Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications....

<p>The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations....

<p>We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO₃, a prototypical room-temperature multiferroic, using a...

<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...

QMC and DFT-MD data for all the figures and additional (unused) DFT-MD data. All input and output files.

<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...

The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing...

This dataset contains the computational research data underlying the doctoral thesis "Stability, metastability, exfoliability of MAX phases and their 2D MXene derivatives:...

Introduction: This Dataverse entry contains supporting data for our journal article “Nickel Catalyzed Carbonylative Cross Coupling for Direct Access to Isotopically Labeled...

Introduction: This Dataverse entry contains supporting data for our journal article “Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab...

Introduction This Dataverse entry contains replication data for our journal article “Static polarizabilities at the basis set limit: A benchmark of 124 species” published in...

Further NMR spectroscopic data, SEC and DSC data for the polymerization and recycling experiments and optimised coordinates of the theoretical calulatios were deposited. Bruker...

<p>The existence of the hydroxyl ligand on a single- atom catalyst embedded in graphene, especially Fe(OH)−N4−C is suggested to improve the oxygen reduction...

<p>The development of machine-learning models for atomic-scale simulations has benefitted tremendously from the large databases of materials and molecular properties...

Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication....