Related papers: Correlating Local Chemical and Structural Order Us…

Moran's index and Getis-Ord,s indices are important statistical measures of spatial autocorrelation analysis. Each of them has its own function and scope of application. However, the association of Moran index with Getis-Ord index is not…

Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…

Stereoisomers have the same molecular formula and the same atom connectivity and their existence can be related to the presence of different three-dimensional arrangements. Stereoisomerism is of great importance in many different fields…

The diverse spectrum of material characteristics including band gap, mechanical moduli, color, phonon and electronic density of states, along with catalytic and surface properties are intricately intertwined with the atomic structure and…

Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…

Crystalline materials have atomic-scale fluctuations in their chemical composition that modulate various mesoscale properties. Establishing chemistry-microstructure relationships in such materials requires proper characterization of these…

Many tools and techniques measure local structure in materials in contexts ranging from biology to geology. We provide a survey of those tools and metrics that are especially useful for analyzing particulate soft matter. The metrics we…

We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…

Structural and compositional inhomogeneity is common in zeolites and considerably affects their properties. Conventional transmission electron microscopy (TEM) cannot provide sufficient information on local structures in zeolites due to the…

We intend to identify relationships between cancer cases and pollutant emissions and attempt to understand whether cancer in children is typically located together with some specific chemical combinations or is independent. Co-location…

The local electronic structure on nanoscale chains is investigated theoretically. We propose a mechanism to explain the even-odd oscillation of length distribution of atom chains. We study the spatial peak structure as obtained by scanning…

The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…

The phase coexistence of chemically ordered L1_0 and chemically disordered structures within binary alloys is investigated, using the NiMn system as an example. Theoretical and numerical predictions of the signatures one might expect in…

We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that…

Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…

Biological systems exhibit marked molecular asymmetry, with proteins based predominantly on L-amino acids and nucleic acids and carbohydrates largely composed of D-sugars. Explanations for homochirality include asymmetric photochemistry,…

X-ray absorption spectroscopy is a premier element-specific technique for materials characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes important information about the local chemical environment of an…

When modeling geostatistical or areal data, spatial structure is commonly accommodated via a covariance function for the former and a neighborhood structure for the latter. In both cases the resulting spatial structure is a consequence of…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…