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Documentation enables sharing knowledge between the developers of a technology and its users. Creating quality documents, however, is challenging: Documents must satisfy the needs of a large audience without being overwhelming for…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Transfer and integration of nanostructures onto target substrates is the prerequisite for their fundamental studies and practical applications. Conventional transfer techniques that involve stamping, lift-off and/or striping suffer from the…
Documents are a common way to store and share information, with tables being an important part of many documents. However, there is no real common understanding of how to model documents and tables in particular. Because of this lack of…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…
One of the most computationally demanding aspects of the hydrodynamical modelling of Astrophysical phenomena is the transport of energy by radiation or relativistic particles. Physical processes involving energy transport are ubiquitous and…
Like software, requirements evolve and change frequently during the development process. Refactoring is the process of reorganising software without changing its behaviour, to make it easier to understand and modify. We propose refactoring…
The term Data Space, understood as the secure exchange of data in distributed systems, ensuring openness, transparency, decentralization, sovereignty, and interoperability of information, has gained importance during the last years.…
Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…
The Open Computing Cluster for Advanced data Manipulation (OCCAM) is a multi-purpose flexible HPC cluster designed and operated by a collaboration between the University of Torino and the Sezione di Torino of the Istituto Nazionale di…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Variability constraints are an integral part of the requirements for a configurable system. The constraints specified in the requirements on the legal combinations of options define the space of potential valid configurations for the…
We present the software framework underlying the NNPDF4.0 global determination of parton distribution functions (PDFs). The code is released under an open source licence and is accompanied by extensive documentation and examples. The code…
Despite almost all being acquired as photons, astronomical data from different instruments and at different stages in its life may exist in different formats to serve different purposes. Beyond the data itself, descriptive information is…
We make a case for "planetary computing" -- infrastructure to handle the ingestion, transformation, analysis and publication of global data products for furthering environmental science and enabling better informed policy-making. We draw on…
Composition is an important feature of a specification language, as it enables the design of a complex system in terms of a product of its parts. Decomposition is equally important in order to reason about structural properties of a system.…
Reusable software components need expressive specifications. This paper outlines a rigorous foundation to model-based contracts, a method to equip classes with strong contracts that support accurate design, implementation, and formal…
Deployable structures, essential across various engineering applications ranging from umbrellas to satellites, are evolving to include soft, morphable designs where geometry drives transformation. However, a major challenge for soft…