210 datasets found

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique...

A detailed understanding of how molecules interact with two-dimensional materials, particularly concerning energy level alignment and charge transfer processes, is essential to...

On-surface synthesis serves as a powerful approach to construct π-conjugated carbon nanostructures that are not accessible by conventional wet chemistry. Nevertheless, this...

Surface-catalyzed reactions have been used to synthesize carbon nanomaterials with atomically pre-defined structures. The recent discovery of a gold surface-catalyzed [3+3]...

This work presents an application of the strain-fluctuation method, exploiting the fluctuations of the strain from extensive first-principles molecular dynamics simulations in...

In this record we provide the data to support our recent finding on the synthesis of edge-extended zigzag graphene nanoribbons. Graphene nanoribbons (GNRs) have gained...

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional...

Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials....

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric...

The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin–orbit coupling than...

Ideal magnetic frustration forms the basis for the emergence of exotic quantum spin states that are entirely nonmagnetic. Such singlet spin states are the defining feature of...

Harnessing the most advanced capabilities of quantum technologies will require the ability to control macroscopic quantum states of matter. Quantum magnetic materials provide a...

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric...

First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the...

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...

The screening arising from many-body excitations is a crucial quantity for describing ab-sorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron...

Perovskite oxynitrides are, due to their reduced band gap compared to oxides, promising materials for photocatalytic applications. They are most commonly synthesized from {110}...

The urgent need for clean energy coupled with the exceptional promise of hydrogen (H) as a clean fuel is driving development of new metals resistant to hydrogen embrittlement....