1,027 datasets found

It is well known that interfaces in nanomaterials can act as ultra-fast short-circuit diffusion paths, as originating from local structural, chemical and/or electronic...

The recently discovered vanadium-based Kagome metals AV₃Sb₅ (A = K, Rb, Cs) undergo a unique phase transition into charge-density wave (CDW) order which precedes both...

A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called “general”. Despite their great utility in asymmetric...

The metallic compound Mn5Si3 hosts a series of antiferromagnetic phases that can be controlled by external stimuli, such as temperature and magnetic field. In this work, we...

Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials, where they improve the accuracy of Brillouin zone sampling and lessen...

Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among...

Magnetic topological insulators (TIs) promise a wealth of applications in spin-based technologies, relying on the novel quantum phenomena provided by their topological...

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this...

Achieving fine control over the dispersion of supported platinum nanoparticles (Pt) is a promising avenue to enhance their catalytic activity and selectivity. Experimental...

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes....

Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Nèel temperature TN=118 K. As an unexpected consequence we show that this...

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...

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...

The presence of defects, such as copper and oxygen vacancies, in cuprous oxide films determines their characteristic carrier conductivity and consequently their application as...

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...

Recently, we introduced a class of molecular representations for kernel-based regression methods — the spectrum of approximated Hamiltonian matrices (SPAᴴM) — that takes...