36 datasets found

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...

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...

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,...

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

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,...

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

This repository contains the data and script to generate the electronic component of the thermal conductivity in iron (alpha phase) relevant for the linked publication.

DFT simulation results for the total density distribution

DFT simulation results for the total density distribution

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....

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

The raw data that used in the study.

The raw data that was used in the study.

Understanding the electrical conductivity of warm dense hydrogen is critical for both fundamental physics and applications in planetary science and inertial confinement fusion....

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...

Forschungsdaten zur Publikation: XPS, IRRAS, "Periodic DFT calculations", "Embedded cluster calculations". Research raw data to publication: XPS, IRRAS, Periodic DFT...