Related papers: Characterizing structural features of two-dimensio…

We review the concepts of the Voronoi binning technique (Cappellari & Copin 2003), which optimally solves the problem of preserving the maximum spatial resolution of general two-dimensional data, given a constraint on the minimum…

We derive a mesoscopic modeling and simulation technique that is very close to the technique known as dissipative particle dynamics. The model is derived from molecular dynamics by means of a systematic coarse-graining procedure. Thus the…

In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…

This work reports a new methodology aimed at describing characteristics of protein structural shapes, and suggests a framework in which to resolve or classify automatically such structures into known families. This new approach to protein…

Observability is a modelling property that describes the possibility of inferring the internal state of a system from observations of its output. A related property, structural identifiability, refers to the theoretical possibility of…

The defect morphology is an essential aspect of the evolution of crystals' microstructure and its response to stress. Existing methods either only report defect concentration or characterize only some of the defect morphologies. The need…

This paper implements topology optimization on two-dimensional manifolds. In this paper, the material interpolation is implemented on a material parameter in the partial differential equation used to describe a physical field, when this…

The use of local detectors and descriptors in typical computer vision pipelines work well until variations in viewpoint and appearance change become extreme. Past research in this area has typically focused on one of two approaches to this…

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…

Using the generalized entropies which depend on two parameters we propose a set of quantitative characteristics derived from the Information Geometry based on these entropies. Our aim, at this stage, is modest, as we are first constructing…

We introduce a new class of spatial-temporal point processes based on Voronoi tessellations. At each step of such a process, a point is chosen at random according to a distribution determined by the associated Voronoi cells. The point is…

The central goal of this thesis is to develop methods to experimentally study topological phases. We do so by applying the powerful toolbox of quantum simulation techniques with cold atoms in optical lattices. To this day, a complete…

We study the Voronoi and void statistics of super-homogeneous (or hyperuniform) point patterns in which the infinite-wavelength density fluctuations vanish. Super-homogeneous or hyperuniform point patterns arise in one-component plasmas,…

We analyze the structure of two dimensional disordered cellular systems generated by extensive computer simulations. These cellular structures are studied as topological trees rooted on a central cell or as closed shells arranged…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…

This document defines the high level metadata necessary to describe the physical parameter space of observed or simulated astronomical data sets, such as 2D-images, data cubes, X-ray event lists, IFU data, etc.. The Characterisation data…

To comprehend complex systems with multiple states, it is imperative to reveal the identity of these states by system outputs. Nevertheless, the mathematical models describing these systems often exhibit nonlinearity so that render the…

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…

A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…

While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…