1,166 datasets found

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...

Computational data to support an extensive study of prospective dopants in the zinc blende (gamma) phase of cuprous iodide. This phase of CuI holds the current record hole...

This work presents extensive first-principles (Car-Parrinello) molecular dynamics simulations of the solid-state electrolyte Li10GeP2O12 (LGPO) in a tetragonal phase -not...

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans'...

Data includes the the ab initio molecular dynamic simulation of Li7P3S11 that was used to measure the performance of the GNNFF. The data is divided into training and testing...

By combining metal nodes and organic linkers one can make millions of different metal-organic frameworks (MOFs). At present over 90,000 MOFs have been synthesized and there are...

The lighting of the future is expected to be light weight, flexible, highly efficient, non-expensive and fabricated in an environmentally friendly way. Organic light emitting...

We introduce and discuss the phenomenon of adatom-induced surface local melting, using extensive first-principles molecular dynamics simulations of Al(100) taken as a...

Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...

Perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted bandgap and energy positions of...

In this record we provide data to support our recent findings on the synthesis of porphyrin-capped graphene nanoribbons. On-surface synthesis has emerged as a powerful tool for...

Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery...

Classical turning surfaces of Kohn-Sham potentials separate classically-allowed regions (CARs) from classically-forbidden regions (CFRs). They are useful for understanding many...

Interatomic potentials are often necessary to describe complex realistic systems that would be too costly to study from first-principles. Commonly, interatomic potentials are...

We address the long-standing problem of the ground state of 1T-TaS₂ by computing the correlated electronic structure of stacked bilayers using the GW+EDMFT method. Depending on...

This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling...

Resonant inelastic X-ray scattering (RIXS) can probe localized excitations at selected atoms in materials, including particle-hole transitions from valence to the conduction...

Prediction of microstructure evolution during material processing is essential to control the material properties. Simulation tools for microstructure evolution prediction based...

Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided...

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and...