1,211 datasets found

This data record contains the xyz-style files for 2'707 organic molecular crystals and their 3'202 molecular components. The crystals were initially taken directly from the...

In the present record we provide the theoretical calculations used in the article: G. Gatti et al., Radial Spin Texture of the Weyl Fermions in Chiral Tellurium, Phys. Rev....

Cu nano catalysts are among the most promising candidates to enable the up-conversion of CO₂ by means of electrochemical reduction. Yet, the lack of stability of Cu nano...

Ice templated anisotropic foams based on cellulose nanocrystals (CNC) with densities ranging between 25 to 130 kg.m-3 were prepared from aqueous CNC dispersions. The thermal...

Regioselective derivatization of oligosaccharides is a challenging issue in carbohydrate chemistry. A commonly required series of (de)protection steps substantially lowers...

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding...

The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These...

Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium-metal anodes. Here, we studied a...

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to...

Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations,...

Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and...

Reticular chemistry provides materials designers with a practically infinite playground on different length scales. However, the space of all plausible materials for a given...

We present our resonant X-ray diffraction work to study the antiferromagnetic spin canting perpendicular to the hexagonal planes of the archetypal type-I multiferroic YMnO₃. We...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

In this paper we use density functional theory combined with dynamical mean-field theory (DFT+DMFT) to study interface effects between the correlated metal CaVO3 and the two...

Atomic-scale simulations of reactive processes have been stymied by two factors: the general lack of a suitable semi-empirical force field on the one hand, and the impractically...

Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their...

Here we report a resonant x-ray diffraction (RXD) study at the Cu L₃ edge on the multichiral system CsCuCl₃, exhibiting helical magnetic order in a chiral crystal structure. RXD...

The development of next generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar...

This entry provides the snapshots of liquid water generated with ab initio molecular dynamics using rVV10 density functional at room temperature. Nuclear quantum effects are...