116 datasets found

We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the...

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...

Materials that can host Majorana zero modes gained a lot of attention in recent years due to the possibility to engineer topologically protected quantum computing platforms....

Materials that can host Majorana zero modes gained a lot of attention in recent years due to the possibility to engineer topologically protected quantum computing platforms....

Smart and soft electroactive polymer actuators as building blocks for soft robotics have many beneficial properties that could make them useful in future biomimetic and...

The record contains model structures of the Si(100)-SiO₂ interface with disordered and crystalline oxides. The models have been purposely designed in order to match a large...

We report on the first example of quantum coherence between the spins of muons and quadrupolar nuclei. We observe this effect in vanadium intermetallic compounds which adopt the...

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in 𝜷-Ga₂O₃, which we adopt as an example of an anisotropic material hosting multiple...

In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE)...

In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE)...

Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental...

This record refers to a study on the electroluminescence of individual GNRs suspended between the tip of a scanning tunneling microscope (STM) and a Au(111) substrate. Emission...

The quantum effect of light nuclei in materials is usually considered as lattice vibration and zero-point motion (ZPM) from an ab initio perspective. Here we start from...

A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural...

Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory...

Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 × 10^14...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with...

Vertically aligned nanocomposites (VANs) films have self-assembled pillar-matrix nanostructures. Owing to their large area-to-volume ratios, interfaces in VAN films are...

Landau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic...

Interfacing a topological insulator (TI) with an s-wave superconductor (SC) is a promising material platform that offers the possibility to realize a topological superconductor...