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In research labs, there is often a need to customise software at every step in a given bioinformatics workflow, but traditionally it has been difficult to obtain both a high degree of customisability and good performance.…
We review the development of ultrafast electron nanocrystallography as a method for investigating structural dynamics for nanoscale materials and interfaces. Its sensitivity and resolution are demonstrated in the studies of surface melting…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
Dataset storage, exchange, and access play a critical role in scientific applications. For such purposes netCDF serves as a portable and efficient file format and programming interface, which is popular in numerous scientific application…
The Harland document management system implements a data model in which document (object) structure can be altered by mixin-style multiple inheritance at any time. This kind of structural fluidity has long been supported by knowledge-base…
The 21st century society relies on computing systems more than ever. Computers are no longer simply machines that are used by organizations or at home. They are embedded everywhere, from cell phones to cars or industrial control devices,…
The structures for the expression of fault-tolerance provisions into the application software are the central topic of this dissertation. Structuring techniques provide means to control complexity, the latter being a relevant factor for the…
Service-based IT infrastructures are today's trend and the future for every enterprise willing to support dynamic and agile business to contend with the ever changing e-demands and requirements. A digital ecosystem is an emerging business…
Fifth generation (5G) cellular networks will serve a wide variety of heterogeneous use cases, including mobile broadband users, ultra-low latency services and massively dense connectivity scenarios. The resulting diverse communication…
Quantitatively reliable atomic pair distribution functions (PDFs) have been obtained from nanomaterials in a straightforward way from a standard laboratory transmission electron microscope (TEM). The approach looks very promising for making…
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to…
Preserving access to file content requires preserving not just bits but also meaningful logical structures. The ongoing development of the Data Format Description Language (DFDL) is a completely general standard that addresses this need.…
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such…
With the increasing diversity in material systems, ever-expanding number of analysis techniques, and the large capital costs of next generation instruments the ability to quickly and efficiently collect data in the electron microscope has…
Modern programmable digital signal processing relies on floating-point numbers for their ease of use. Fixed-point number formats have the potential to save resources and improve execution time, but realising this potential burdens the…
The moving computation on the edge or near to data is the new trend that can break the bandwidth wall and to unleash the power of next generation NVM or SCM memory. File system is the important OS subsystem that plays the role of mediator…
Nanocomposites with tailored optical properties can provide a new degree of freedom for optical design. However, despite their potential these materials remain unused in bulk applications. Here we investigate the conditions under which they…
Extreme-scale computational science increasingly demands multiscale and multiphysics formulations. Combining software developed by independent groups is imperative: no single team has resources for all predictive science and decision…
The European Materials and Modelling Ontology (EMMO) is a top-level ontology designed by the European Materials Modelling Council to facilitate semantic interoperability between platforms, models, and tools in computational molecular…
Good code quality is a prerequisite for efficiently developing maintainable software. In this paper, we present a novel approach to generate exploranative (explanatory and exploratory) data-driven documents that report code quality in an…