Related papers: Using Partial Structure R1 to Determine Small-Mole…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
This paper presents the principles and application of a super-resolution (SR) technique, based on a L1-Norm minimization procedure. In particular, the technique is applied to improve low-resolution resolution spectra as obtained from the…
This paper presents a regularized regression model with a two-level structural sparsity penalty applied to locate individual atoms in a noisy scanning transmission electron microscopy image (STEM). In crystals, the locations of atoms is…
We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
In the context of assessing and characterizing structures in X-ray images, we compare different approaches. Most often the intensity level is very low and necessitates a special treatment of Poisson statistics. The method based on wavelet…
A new method for solving the relativistic inverse stellar structure problem is presented. This method determines a spectral representation of the unknown high density portion of the stellar equation of state from a knowledge of the total…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
This work deals with a regularization method enforcing solution sparsity of linear ill-posed problems by appropriate discretization in the image space. Namely, we formulate the so called least error method in an $\ell^1$ setting and perform…
We develop a fast solver for the spectral element method (SEM) applied to the two-sided fractional diffusion equation on uniform, geometric and graded meshes. By approximating the singular kernel with a degenerate kernel, we construct a…
A method has been recently proposed to establish the geometry of the alpha-cluster arrangement in $^{12}$C making use of polarized gamma-rays. The ratio of intensities of scattered radiation at 90 degrees along and perpendicular to the…
Emerging coherent X-ray scattering patterns of single particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…
Single-particle cryo-electron microscopy (cryo-EM) has recently joined X-ray crystallography and NMR spectroscopy as a high-resolution structural method to resolve biological macromolecules. In a cryo-EM experiment, the microscope produces…
Diffraction analysis in four dimensional scanning transmission electron microscopy now enables the mapping of local structures including symmetry, strain, and polarization of materials. However, measuring the distribution of these…
We revisit the densest binary sphere packings (DBSP) under the periodic boundary conditions and present an updated phase diagram, including newly found 12 putative densest structures over the $x - \alpha$ plane, where $x$ is the relative…
A single-particle cryo-electron microscopy (cryo-EM) measurement, called a micrograph, consists of multiple two-dimensional tomographic projections of a three-dimensional (3-D) molecular structure at unknown locations, taken under unknown…
The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement and reduced screening. The investigations have to a large…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained…