Related papers: Models and Simulations in Material Science: Two Ca…
Diffraction experiments have moved to ever heavier objects in recent years, now standing at the level of large molecules. Experiments in materials science on the other hand have come down to ever smaller sizes largely due to the success of…
Neumann's principle (that the symmetry of a crystal measurement cannot be lower than that of its point-group) is a corner- stone of crystallography: were it false, then the technique of x-ray diffraction (double-helix, DNA) might well not…
Diamonds offer unique benefits for optical technology development due to their optical, chemical, electrical, mechanical, and thermal properties. These attributes also contribute to their aesthetic appeal, high commercial value, and utility…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
As characteristic lengths in plasmonics rapidly approach the sub-nm regime, quantum-informed models that can capture those aspects of the quantum nature of the electron gas that are not accessible by the standard approximations of classical…
While diffusion models are attracting increasing attention for the design of novel materials, their ability to generate low-energy structures in unexplored chemical spaces has not been systematically assessed. Here, we evaluate the…
We present an investigation in the device parameter space of band-to-band tunneling in nanowires with a diamond cubic or zincblende crystalline structure. Results are obtained from quantum transport simulations based on Non-Equilibrium…
The Scanning electron microscope (SEM) and Electron-Dispersive Spectroscope (EDS) are two highly effective instruments in the field of nanoscience and nanotechnology. The quality of these instruments is determined by various factors, with…
Eclipsing binaries provide one of the most direct mechanisms for measuring stellar properties such as mass and radius, but historically, determining these properties has been non-trivial and computationally prohibitive. As such, only a…
Nuclear magnetic resonance (NMR) spectroscopy is a widely used tool for chemical analysis and molecular structure identification. Because it typically relies on the weak magnetic fields produced by a small thermal nuclear spin polarization,…
State-of-the-art computational methods combined with common idealized structural models provide an incomplete understanding of experiments on real nanostructures, since manufacturing introduces unavoidable deviations from the design. We…
Recent advances in materials discovery have been driven by structure-based models, particularly those using crystal graphs. While effective for computational datasets, these models are impractical for real-world applications where atomic…
We explore the relationship among model fidelity, experimental design, and parameter estimation in sloppy models. We show that the approximate nature of mathematical models poses challenges for experimental design in sloppy models. In many…
Generative models for materials have achieved strong performance on periodic bulk crystals, yet their ability to generalize across scale transitions to finite nanostructures remains largely untested. We introduce Crystal-to-Nanoparticle…
Models which allow an explicit application to structurally modulated substances are reviewed within the frame of a symmetry-based approach starting from discrete lattice theory. Focus is set on models formulated in terms of local variables…
Tethered particle motion experiments are versatile single-molecule techniques enabling one to address in vitro the molecular properties of DNA and its interactions with various partners involved in genetic regulations. These techniques…
We discuss some examples where numerical simulations based on effectively fabricated nanostructures can provide additional insights into an experiment. Focusing on plasmonics, we study Fano resonant systems for optical trapping, realistic…
Oriented circular cylinders in an opaque medium are used to represent certain microstructural objects in steel. The opaque medium is sliced parallel to the cylinder axes of symmetry and the cut-plane contains the observable rectangular…
Research on diamond has intensified due to its exceptional thermal, optical, and mechanical properties, making it a key material in quantum technologies and high-power applications. Diamonds with engineered nitrogen-vacancy (NV) centers…
Diamond is more and more used as detector material for particle detection. One argument for diamond is its higher radiation hardness compared to silicon. Since various particles have different potential for radiation damage at different…