Related papers: Using Partial Structure R1 to Determine Small-Mole…
The crystal structure of Pb$_{10}$(PO$_4$)$_6$O, the proposed matrix for the potential room-temperature superconductor LK-99, Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O ($x = 0.9-1.0$), has been reinvestigated by single-crystal X-ray diffraction using…
Cluster structure detection is a fundamental task for the analysis of graphs, in order to understand and to visualize their functional characteristics. Among the different cluster structure detection methods, spectral clustering is…
Interfacial roughness is prevalent in 1D photonic crystals and other layered structures, but is not generally accounted for in their design nor the analysis of their optical properties due to a lack of simple theoretical approaches. We…
Localization of single fluorescent molecules is key for physicochemical and biophysical measurements such as single-molecule tracking and super-resolution imaging by single-molecule localization microscopy (SMLM). Recently a series of…
A novel search method for large polarization kernels is proposed. The algorithm produces a kernel with given partial distances by employing the depth-first search combined with the computation of coset leaders weight tables and sufficient…
Estimating the tortuosity of porous electrodes is important for understanding the performance of lithium-ion batteries and optimizing the design of electrode microstructures. In this work, a new method for estimating the tortuosity of…
We present a new method for assessing the intrinsic 3D shape of prestellar cores from molecular column densities. We have employed hydrodynamic simulations of contracting, isothermal cores considering three intrinsic geometries: spherical,…
Scanning tunnelling microscopy (STM) is a powerful technique for imaging surfaces with atomic resolution, providing insight into physical and chemical processes at the level of single atoms and molecules. A regular task of STM image…
The geometric optimization of crystal structures is a procedure widely used in Chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local minimization…
The structure of the densest crystal packings is determined for a variety of concave shapes in 2D constructed by the overlap of two or three disks. The maximum contact number per particle pair is defined and proposed as a useful means of…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
During the last decade, automatic data analysis methods concerning different aspects of crystal analysis have been developed, e.g., unsupervised primitive unit cell extraction and automated crystal distortion and defects detection. However,…
Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including the membrane protein);…
A basic principle in crystal structure determination is that there should be proper distances between adjacent atoms. Therefore, detection of atom bumping is of fundamental significance in structure determination, especially in the direct…
Resolution studies of test problems set baselines and help define minimum resolution requirements, however, resolution studies must also be performed on scientific simulations to determine the effect of resolution on the specific scientific…
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…
Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here we…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
Fast Field-Cycling Nuclear Magnetic Resonance relaxometry is a non-destructive technique to investigate molecular dynamics and structure of systems having a wide range of applications such as environment, biology, and food. Besides a…
Super-resolution is generally referred to as the task of recovering fine details from coarse information. Motivated by applications such as single-molecule imaging, radar imaging, etc., we consider parameter estimation of complex…