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We present a generative diffusion model specifically tailored to the discovery of surface structures. The generative model takes into account substrate registry and periodicity by including masked atoms and $z$-directional confinement.…
The low energy charged excitations in quantum Hall ferromagnets are topological defects in the spin orientation known as skyrmions. Recent experimental studies on nuclear magnetic resonance spectral line shapes in quantum well…
The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
Imaging of nanoscale magnetic textures within extended material systems is of critical importance both to fundamental research and technological applications. Whilst high resolution magnetic imaging of thin nanoscale samples is…
The physical properties of polycrystalline materials depend on their microstructure, which is the nano-to-centimeter-scale arrangement of phases and defects in their interior. Such microstructure depends on the shape, crystallographic phase…
A study of the resistively detected nuclear magnetic resonance (RDNMR) lineshape in the vicinity of $\nu=1$ was performed on a high-mobility 2D electron gas formed in GaAs/AlGaAs. In higher Landau levels, application of an RF field at the…
We report the near-edge x-ray absorption fine structure (NEXAFS) spectrum of a single layer of graphite (graphene) obtained by micromechanical cleavage of Highly Ordered Pyrolytic Graphite (HOPG) on a SiO2 substrate. We utilized a…
Atomic-scale magnetic field sensors based on nitrogen vacancy (NV) defects in diamonds are an exciting platform for nanoscale nuclear magnetic resonance (NMR) spectroscopy. The detection of NMR signals from a few zeptoliters to single…
Revealing the structure of complex biological macromolecules, such as proteins, is an essential step for understanding the chemical mechanisms that determine the diversity of their functions. Synchrotron based x-ray crystallography and…
Nuclear magnetic resonance (NMR) experiments on subnanoliter (sub-nL) volumes are hindered by the limited sensitivity of the detector and the difficulties in positioning and holding such small samples in proximity of the detector. Here, we…
We present an enhanced version of the parametric nonlinear reduced order model for shape imperfections in structural dynamics we studied in a previous work [1]. The model is computed intrusively and with no training using information about…
As communication networks evolve towards greater complexity (e.g., 6G and beyond), a deep understanding of the wireless environment becomes increasingly crucial. When explicit knowledge of the environment is unavailable, geometry-aware…
X-ray reflectivity (XRR) is widely used for thin-film structure analysis, and XRR data analysis involves minimizing the difference between an XRR curve calculated from model parameters describing the thin-film structure. This analysis takes…
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures…
We develop a polycrystal graph neural network (PGNN) model for predicting the effective properties of polycrystalline materials, using the Li7La3Zr2O12 ceramic as an example. A large-scale dataset with >5000 different three-dimensional…
X-ray, known for its ability to reveal internal structures of objects, is expected to provide richer information for 3D reconstruction than visible light. Yet, existing neural radiance fields (NeRF) algorithms overlook this important nature…
Functionally graded materials (FGMs) are two-phase composites with continuously changing microstructure adapted to performance requirements. Traditionally, the overall behavior of FGMs has been determined using local averaging techniques or…
Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the…
Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…