211 datasets found

Identification of the hydrogen lattice location in crystals is key to understanding and controlling hydrogen-induced properties. Combining nuclear reaction analysis with the ion...

In this record we provide the data to support our recent finding on the intercalation of gold chloride underneath atomically precise graphene nanoribbons (GNRs). GNRs have a...

Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the...

Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the...

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...

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter...

Hopf et al. first reported the high-temperature 6π-electrocyclization of cis-hexa-1,3-diene-5-yne to benzene in 1969. Subsequent studies using this cyclization have been limited...

This dataset contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO to study surface binding energies (SBE) and the formation...

Graphene nanoribbons (GNRs), nanometer-wide strips of graphene, have garnered significant attention due to their tunable electronic and magnetic properties arising from quantum...

We study the electronic and optical properties of the hydrogen boride sheet by using the many-body perturbation theory with the perturbative GW (G₀W₀) approximation. It was...

Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical...

Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical...

Methane steam reforming (MSR) plays a key role in the production of syngas and hydrogen from natural gas. The increasing interest in the use of hydrogen for fuel cell...

Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for...

Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for...

This dataset contains three sets of CH4 geometries that are distorted along special directions, to reveal the sensitivity to atomic displacements of structural descriptors used...

The precise introduction of nonplanar pores in the backbone of graphene nanoribbon represents a great challenge. In a recent work, we explore a synthetic strategy toward the...

Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in...

Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in...

We report the synthesis of Al-TFS, a novel aluminum metal-organic framework (MOF) based on tetrafluorosuccinic acid (H₂TFS), of formula Al(OH)(TFS)·1.5H₂O, introducing a new...