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DCAT is an RDF vocabulary designed to facilitate interoperability between data catalogs published on the Web. Since its first release in 2014 as a W3C Recommendation, DCAT has seen a wide adoption across communities and domains,…

The eXtensible Markup Language (XML) provides a powerful and flexible means of encoding and exchanging data. As it turns out, its main advantage as an encoding format (namely, its requirement that all open and close markup tags are present…

Designing adaptive documents that are visually appealing across various devices and for diverse viewers is a challenging task. This is due to the wide variety of devices and different viewer requirements and preferences. Alterations to a…

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…

Scientific knowledge is predominantly stored in books and scientific journals, often in the form of PDFs. However, the PDF format leads to a loss of semantic information, particularly for mathematical expressions. We propose Nougat (Neural…

Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…

The expanding hardware diversity in high performance computing adds enormous complexity to scientific software development. Developers who aim to write maintainable software have two options: 1) To use a so-called data locality abstraction…

Computational engineering generates knowledge through the analysis and interpretation of research data, which is produced by computer simulation. Supercomputers produce huge amounts of research data. To address a research question, a lot of…

The ability to design and dynamically control chiroptical responses in solid-state matter at wafer scale enables new opportunities in various areas. Here we present a full stack of computer-aided designs and experimental implementations of…

Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software…

The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions from many groups worldwide. Materials data from individual…

The CSVM format is derived from CSV format and allows the storage of tabular like data with a limited but extensible amount of metadata. This approach could help computer scientists because all information needed to uses subsequently the…

We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…

The evolution of software defined networking (SDN) has played a significant role in the development of next-generation networks (NGN). SDN as a programmable network having service provisioning on the fly has induced a keen interest both in…

An emerging theme across many domains of science and engineering is materials that change shape, often dramatically. Determining their structure involves solving a shape optimization problem where a given energy functional is minimized with…

The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…

The process of documenting and describing the world's languages is undergoing radical transformation with the rapid uptake of new digital technologies for capture, storage, annotation and dissemination. However, uncritical adoption of new…

The accelerating growth of global data generation demands data storage platforms that offer high capacity, long lifespan, and low energy consumption beyond the limits of electronic memory technologies. Optical storage provides an attractive…

The increasing complexity of software systems and the influence of software-supported decisions in our society have sparked the need for software that is safe, reliable, and fair. Explainability has been identified as a means to achieve…

Cyber-physical systems increasingly rely on distributed computing platforms where sensing, computing, actuation, and communication resources are shared by a multitude of applications. Such `cyber-physical cloud computing platforms' present…