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We present a computational method to evaluate the end-to-end and the contour length distribution functions of short DNA molecules described by a mesoscopic Hamiltonian. The method generates a large statistical ensemble of possible…
Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
Equations for the reduced structure function and atomic pair distribution function (PDF) of a textured polycrystalline sample are formulated in terms of the orientational distribution function (ODF) and the structure function from a single…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
We show that crystal can trap a broad (x, x', y, y', E) distribution of particles and channel it preserved with a high precision. This sampled-and-hold distribution can be steered by a bent crystal for analysis downstream. In simulations…
The X-ray emission from clusters of galaxies is one of the best observational probe to investigate the distribution of dark matter at intermediate and high redshifts. Since the disposition of the intracluster plasma (ICP) responsible of the…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
The tunneling transport theory developed in Phys. Rev. B {\bf 76}, 115102 (2007) is applied to molecular devices made of alkyl chains linked to gold electrodes via amine groups. Using the analytic expression of the tunneling conductance…
We introduce a conditional pair distribution function (CPDF) which characterizes the probability density of finding an object (e.g., a particle in a fluid) to certain distance of other, with each of these two having a nearest neighbor to a…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
We study the spontaneous nucleation and crystallization of linear and cyclic chains of flexibly connected hard spheres using extensive molecular dynamics simulations. To this end, we present a novel event-driven molecular dynamics…
We present lattice QCD results for the wave function normalization constants and the first moments of the distribution amplitudes for the lowest-lying baryon octet. The analysis is based on a large number of $N_f=2+1$ ensembles comprising…
We present an information-theoretic approach inspired by distributional clustering to assess the structural heterogeneity of particulate systems. Our method identifies communities of particles that share a similar local structure by…
Many biomolecules have flexible structures, requiring distributional estimates of their conformations. Experiments to acquire distributional data typically measure pairs of labels separately, losing information on the joint distribution.…
Clustering methods are applied regularly in the bibliometric literature to identify research areas or scientific fields. These methods are for instance used to group publications into clusters based on their relations in a citation network.…
The mass distribution of galaxy clusters can be determined from the study of the projected phase-space distribution of cluster galaxies. The main advantage of this method as compared to others, is that it allows determination of cluster…
A simple lattice model of a solid electrolyte presented as a xy-slab geometry system of mobile cations on a background of energetic landscape of the host system and a compensating field of uniformly distributed anions is studied. The system…
We report numerical estimates of correlation lengths in 2D Potts models from the asymptotic decay of the cluster-diameter distribution. Using this observable we are able to verify theoretical predictions for the correlation length in the…
Context. Galaxies in the Universe form chains (filaments) that connect groups and clusters of galaxies. The filamentary network includes nearly half of the galaxies and is visually the most striking feature in cosmological maps. Aims. We…