Related papers: Towards "on-demand" van der Waals epitaxy with an …

Bidimensional materials are ideally viewed as having no thickness, as their name suggests. Their optical response have been previously modelled by a purely bidimensional surface current or by a very thin film with some contradictory…

The high-resolution visualization of atomic structures is significant for understanding the relationship between the microscopic configurations and macroscopic properties of materials. However, a rapid, accurate, and robust approach to…

Van der Waals semiconductor heterostructures could be a platform to harness hot photoexcited carriers in the next generation of optoelectronic and photovoltaic devices. The internal quantum efficiency of hot-carrier devices is determined by…

Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte…

In light of the widespread success of generative models, a significant amount of research has gone into speeding up their sampling time. However, generative models are often sampled multiple times to obtain a diverse set incurring a cost…

Efficient sampling in biomolecular simulations is critical for accurately capturing the complex dynamical behaviors of biological systems. Adaptive sampling techniques aim to improve efficiency by focusing computational resources on the…

Deep metric learning aims to transform input data into an embedding space, where similar samples are close while dissimilar samples are far apart from each other. In practice, samples of new categories arrive incrementally, which requires…

We have combined the benefits of two catalytic growth phenomena to form nanostructures of transition metal trichalcogenides (TMTs), materials that are challenging to grow in a nanostructured form by conventional techniques, as required to…

Combining various two-dimensional materials into novel van der Waals (vdW) heterostructures has been shown to lead to new emergent quantum systems. A novel heterostructure composed of a vdW topological insulator (TI) such as…

In the present article the diffusion equation is used to model the spatio-temporal dynamics of a tumor, taking into account the heterogeneous of the medium. This approach makes it possible to take into account the complex geometric shape of…

We investigate volume-element sampling strategies for the stochastic homogenization of particle-reinforced composites and show, via computational experiments, that an improper treatment of particles intersecting the boundary of the…

The study of the rare transitions that take place between long lived metastable states is a major challenge in molecular dynamics simulations. Many of the methods suggested to address this problem rely on the identification of the slow…

Control over the position, orientation, and stacking order of two-dimensional (2D) materials within van der Waals heterostructures is crucial for applications in electronics, spintronics, optics, and sensing. The most popular strategy for…

Microstructures forming during ternary eutectic directional solidification processes have significant influence on the macroscopic mechanical properties of metal alloys. For a realistic simulation, we use the well established…

Layer-by-layer assembly of van der Waals (vdW) heterostructures underpins new discoveries in solid state physics, material science and chemistry. Despite the successes, all current 2D material (2DM) transfer techniques rely on the use of…

Derivation of macroscopic models for advection-diffusion processes in the presence of dominant heterogeneous (e.g., surface) reactions using homogenisation theory or volume averaging is often deemed unfeasible due to the strong coupling…

Broadening the variety of two-dimensional (2D) materials and improving the synthesis of ultrathin films are crucial to the development of the semiconductor industry. As a state-of-the-art 2D material, Ga2Se2 has attractive optoelectronic…

Van der Waals materials can be easily combined in lateral and vertical heterostructures, providing an outstanding platform to engineer elusive quantum states of matter. However, a critical problem in material science is to establish…

Numerical models used in weather and climate prediction take into account a comprehensive set of atmospheric processes such as the resolved and unresolved fluid dynamics, radiative transfer, cloud and aerosol life cycles, and mass or energy…

Heteroepitaxy of functional thin films on single-crystal substrates is one of the most general themes in electronic materials research. Here, we propose an algorithm based on image processing for the rapid simulation of heteroepitaxial…