Related papers: Towards "on-demand" van der Waals epitaxy with an …
Moir\'e superlattices of tunable wavelengths and the further developed moir\'e of moir\'e systems, by artificially assembling two-dimensional (2D) van der Waals (vdW) materials as designed, have brought up a versatile toolbox to explore…
Topology optimization enables the automated design of efficient structures by optimally distributing material within a defined domain. However, traditional gradient-based methods often scale poorly with increasing resolution and…
Potential applications in spintronics and quantum computing have motivated much recent research in epitaxial films of bismuth telluride. This system is also an example of van der Waals (vdW) epitaxy where the interface coherence between…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
Direct observation of nanoscale transformations in three dimensions (3D) is essential for understanding materials evolution under operating conditions, yet dynamic electron tomography remains limited by slow tilt series acquisition and by…
The accurate sampling of protein dynamics is an ongoing challenge despite the utilization of High-Performance Computers (HPC) systems. Utilizing only "brute force" MD simulations requires an unacceptably long time to solution. Adaptive…
We present a unified model of compound semiconductor growth based on kinetic Monte Carlo simulations in tandem with new experimental results that can describe and predict the mechanisms for the formation of various types of nanostructures…
The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These methods are often grouped into two broad families. On the one hand…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
Two-dimensional materials can be combined by placing individual layers on top of each other, so that they are bound only by their van der Waals interaction. The sequence of layers can be chosen arbitrarily, enabling an essentially…
Three-dimensional epitaxial heterostructures are based on covalently-bonded interfaces, whereas those from 2-dimensional (2D) materials exhibit van der Waals interactions. Under the right conditions, however, material structures with mixed…
The inverse design of metasurfaces faces inherent challenges due to the nonlinear and highly complex relationship between geometric configurations and their electromagnetic behavior. Traditional optimization approaches often suffer from…
Topological states of matter, first discovered in quantum systems, have opened new avenues for wave manipulation beyond the quantum realm. In elastic media, realizing these topological effects requires identifying lattices that support the…
Large climate-model ensembles are computationally expensive; yet many downstream analyses would benefit from additional, statistically consistent realizations of spatiotemporal climate variables. We study a generative modeling approach for…
The assembly of individual two-dimensional materials into van der Waals heterostructures enables the construction of layered three-dimensional materials with desirable electronic and optical properties. A core problem in the fabrication of…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
The exploration of emerging materials physics and prospective applications of two-dimensional materials greatly relies on the growth control of their thickness, phases, morphologies and film-substrate interactions. Though substantial…
Two-dimensional (2D) heterojunctions display a remarkable potential for application in high performance, low power electro-optical systems. p-n junctions based on vertically stacked heterostructures have shown very promising performance as…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
Assembling different two-dimensional (2D) crystals, covering a very broad range of properties, into van der Waals (vdW) heterostructures enables the unprecedented possibilities for combining the best of different ingredients in one…