23 datasets found

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

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...

Data and input scripts of the project "Ab initio insights on the ultrafast strong-field dynamics of anatase TiO2".

Raw STM images of glycans and glycoconjugates were given in the SXM format outputted directly from the Nanonis control software, which can be opened using WSXM or Gwyddion....

We study self-interaction effects in solvated and strongly-correlated cationic molecular clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction...

This database includes Isotropic lattice thermal conductivities of MgSiO3 post-perovskite under the lowermost mantle conditions. The conductivity was calculated based on the ab...

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

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

It has been well established that nitrogen coordinated transition metal, TM-N4-C (TM=Fe and Co) moieties, are responsible for the higher catalytic activity for the...

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....

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...

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...

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...

Density functional theory calculations were used to obtain the generalized stacking fault energy surfaces in eight FCC metals: Ag, Au, Cu, Ir, Ni, Pd, Pt, and Rh. Among them,...

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...

Density functional theory calculations were used to obtain the generalized stacking fault energy curves in six BCC metals: Cr, Mo, Nb, Ta, V, and W. Among them,...

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...

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO₃ and homovalent Ni-substituted LaFeO₃ (LaFe₀.₇₅Ni₀.₂₅O₃), using first-principles...