Related papers: Neighborhoods and Functionality in Metals
Atom probe tomography is often introduced as providing "atomic-scale" mapping of the composition of materials and as such is often exploited to analyse atomic neighbourhoods within a material. Yet quantifying the actual spatial performance…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
A sample of 46 nearby clusters observed with Chandra is analyzed to produce radial density, temperature, entropy and metallicity profiles, as well as other morphological measurements. The entropy profiles are computed to larger radial…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Understanding how nitrogen dioxide (NO2) varies both within and across cities is essential for assessing urban health inequalities, yet the joint influence of city size and internal structure remains poorly quantified. While it is expected…
Positional, structural and dynamical parameters for all dwarf galaxies in and around the Local Group are presented, and various aspects of our observational understanding of this volume-limited sample are discussed. Over 100 nearby galaxies…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
The structural motifs of a Zr$_{50}$Cu$_{45}$Al$_{5}$ metallic glass were learned from atomistic models using a new structure analysis method called motif extraction that employs point-pattern matching and machine learning clustering…
Metals owe their unique mechanical properties to how defects emerge and propagate within their crystal structure under stress. However, the mechanisms leading from the early emerging (local) defects to the amplification of dislocations…
Collective phenomena emerge from the interaction of natural or artificial units with a complex organization. The interplay between structural patterns and dynamics might induce functional clusters that, in general, are different from…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
A protein contact map is a binary symmetric adjacency matrix capturing the distance relationship between atoms of a protein. Each cell (i, j) of a protein contact map states whether the atoms (nodes) i and j are within some Euclidean…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
Fission of metastable charged univalent metal clusters has been studied on example of Na_{10}^{2+} and Na_{18}^{2+} clusters by means of density functional theory methods. Energetics of the process, i.e. dissociation energies and fission…
Local density-based score normalization is an effective component of distance-based embedding methods for anomalous sound detection, particularly when data densities vary across conditions or domains. In practice, however, performance…
Urbanization is a phenomenon of concern for planning and public health: projections are difficult because of policy changes and natural events, and indicators are multiple. There are previous studies of development that used fractals, but…
We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to…
Mechanical behaviors of bulk metallic glasses (BMGs) including heterogeneous and homogeneous deformation are interpreted by phenomenological shear transformation zones (STZs) model. Currently, information about STZs, i.e. size and density,…