1,173 datasets found

In situ interfacial rheology and numerical simulations are used to investigate microgel monolayers in a wide range of packing fractions, ζ2D. The heterogeneous particle...

Low-crosslinked polymer networks have recently been found to behave auxetically when subjected to small tensions, that is, their Poisson’s ratio ν becomes negative. In addition,...

We develop a convolutional neural network (NN) approach able to predict the elastic contribution to chemical potential μₑ at the surface of a 2D strained film given its profile...

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

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...

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

Quantum spin Hall insulators (QSHIs) are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the...

The poor ductility of hcp Mg is attributed to the low activity of non-basal slip systems and so activation of prismatic slip can aid ductility in rolled sheets by providing...

We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our...

We present evidence of a strong circular photon drag effect (PDE) in topological insulators (TIs) through the observation of threefold rotationally symmetric helicity-dependent...

Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms (“rattlers”), usually leading to a reduction in thermal conductivity that can be...

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional...

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...

Two-dimensional materials are excellent lubricants with inherent advantages. However, superlubricity has only been reported in a few of them. It is a regret that other promising...

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...

Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven...

The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better...

We insert carbon nanotubes (CNT) as nanospacers to modulate the microstructure of multilayer stacking graphene. Nanospacers can increase interlayer distance and reduce...

The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better...