Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described...

Many low-thermal-conductivity (κL) crystals show intriguing temperature (T) dependence of κL: κL∝T-1 (crystal-like) at intermediate temperatures whereas weak T-dependence...

Anatomically realistic organ replicas or phantoms allow for accurate studies and reproducible research. To recreate a human kidney, mimicry of the viscoelastic properties of the...

This data set contains atomic structures of water clusters, bulk water and rock-salt Li8Mo2Ni7Ti7O32 in the XCrySDen [1] structure format (XSF), and total energies are included...

Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed...

The ethanol steam reforming reaction, together with the adsorption and decomposition of ethanol was studied on CeO2 and gallium-doped ceria (CeGaOx) by a combined experimental...

We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical...

When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

This entry provides MD trajectories for bulk water and the water-vacuum interface generated with ab initio molecular dynamics using rVV10 density functional at the temperature...

Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b...

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, and plane...

Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators, these additional electrons can induce a metal-insulator transition (MIT),...

We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of ∼0.29 eV and a...

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that...

We present a database of topological materials predicted from high-throughput first-principles calculations. The database contains electronic band structures and topological...

The role of the divalent nature of tin is explored in tin monoxide, revealing a novel path for enhancing p-type conductivity. The consequences of oxygen off-stoichiometry...

In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like...

In this entry is a database of 324,426 hypothetical Metal-Organic Frameworks (MOFs) that were used in a study to screen potential carbon dioxide scrubbers. Using a method to...

The data contained in this record, raw data of images and input files to reproduce calculations, support our recent report for the on-surface synthesis and characterization of...