112 datasets found

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...

Trigonal tellurium, a small-gap semiconductor with pronounced magneto-electric and magneto-optical responses, is among the simplest realizations of a chiral crystal. We have...

We study the dynamics of photoinduced charge carriers in semirealistic models of LaVO3 and YTiO3 polar heterostructures. It is shown that two types of impact ionization...

The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These...

The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and...

The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and...

The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and...

The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and...

The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. However, modeling...

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet,...

Enormous research efforts are currently devoted to the discovery of 'perovskite-inspired materials', aiming to replicate the astonishing optoelectronic performance of...

This Dataset contains Supplementary information to the article "Effects of perturbation order and basis set on alchemical predictions" by Giorgio Domenichini, Guido Falk von...

Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this...

Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is a function of a selected number of collective...

Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for...

Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for...

Canonical molecular dynamics simulations of crystal growth from solution suffer from severe finite-size effects. As the crystal grows, the solute molecules are drawn from the...

This record contain data to support the result we published in the work "Collective All‐Carbon Magnetism in Triangulene Dimers". Triangular zigzag nanographenes, such as...

A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries is...

Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues...