36 datasets found

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

This dataset contains all the necessary information to reproduce the results presented in the manuscript "Streamlined Machine Learning Protocol for the Discovery of Singlet...

In this dataset, one can find all the input files, and some key output files, for the first-principles density functional theory (DFT) calculations performed for the article...

This dataset contains experimental raw data for the publications: - Vilde G. S. Lunde, Benedicte S. Ofstad, Øystein S. Fjellvåg, Philippe Ohresser, Anja O. Sjåstad, Bjørn C....

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

Centrosymmetric bulk magnets made of layered Gd intermetallics had been discovered recently to exhibit helical spin spirals with a wavelength of ≈2 nm that transform into...

This dataset contains all the necessary information to reproduce the results presented in the manuscript "Streamlined Machine Learning Protocol for the Discovery of Singlet...

<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><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....

The files contains data for reproducing all the results in the article "Benchmarking density functional methods for harmonic vibrational frequencies" (IN REVIEW). The file...

Data for the manuscript “Momentum-resolved lattice dynamics of parent and electron-doped Sr2IrO4" by C. D. Dashwood, H. Miao, J. G. Vale, D. Ishikawa, D. A. Prishchenko, V. V....

A key strategy to design environmental barrier coatings focuses on doping multiple rare-earth principal components into β-type rare-earth disilicates (RE2Si2O7) to achieve...

A key strategy to design environmental barrier coatings has been focused on doping multiple rare-earth principal components into β-type rare-earth disilicates (RE2Si2O7) to...

The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors. Descriptors...

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use...

Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total...

Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total...

Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total...

Doped alkaline-earth chalcogenides are interesting photoluminescent materials for opto-electronic applications. It is crucial to have an extended knowledge about the undoped...

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of...