Related papers: Mol-D a Database and a Web Service within the Serb…
Since about 25 years ago work has been dedicated to the development of hydrodynamical model atmospheres for cool stars (of A to T spectral type). Despite their obviously sounder physical foundation in comparison with standard hydrostatic…
In a collaboration of the German Astrophysical Virtual Observatory (GAVO) and AstroGrid-D, the German Astronomy Community Grid (GACG), we provide a VO service for the access and the calculation of stellar synthetic energy distributions…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
Whether aimed for the study of the planetary systems, the distribution of the stars in the galaxies or the formation of the large-scale structures in the Universe, the sizes of numerical simulations are becoming increasingly important in…
The Virtual Observatory (VO) simulation standards, Simulation Data Model (SimDM) and Simulation Data Access Layer (SimDAL), establish a framework for the discoverability and dissemination of data created in simulation projects. These…
The field of structural bioinformatics has seen significant advances with the use of Molecular Dynamics (MD) simulations of biological systems. The MD methodology has allowed to explain and discover molecular mechanisms in a wide range of…
Chemical composition of a molecular cloud is highly sensitive to the physical properties of the cloud. In order to obtain the chemical composition around a star forming region, we carry out a two dimensional hydrodynamical simulation of the…
With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based real-time platform that allows users to virtually screen…
Nowadays, many scientific areas share the same need of being able to deal with massive and distributed datasets and to perform on them complex knowledge extraction tasks. This simple consideration is behind the international efforts to…
An important aspect of astrophysical MHD turbulence research is developing diagnostics to connect simulations with the observable universe. Turbulent systems are by definition structurally complex in all fluid variables (density, velocity,…
The Vela-D region, according to the nomenclature given by Murphy & May (1991), of the star forming complex known as the Vela Molecular Ridge (VMR), has been recently analyzed in details by Olmi et al. (2009), who studied the physical…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
We present the GalMer database, a library of galaxy merger simulations, made available to users through tools compatible with the Virtual Observatory (VO) standards adapted specially for this theoretical database. To investigate the physics…
The ExoMol database (www.exomol.com) provides extensive line lists of molecular transitions which are valid over extended temperatures ranges. The status of the current release of the database is reviewed and a new data structure is…
High-precision spectroscopy of large stellar samples plays a crucial role for several topical issues in astrophysics. Examples include studying the chemical structure and evolution of the Milky Way galaxy, tracing the origin of chemical…
Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration steps, microsecond simulations generate billions of time…
Astronomical datasets are growing in size and diversity, posing severe technical problems. At the same time scientific goals increasingly require the analysis of very large amounts of data, and data from multiple archives. The Virtual…
Nowadays, many scientific areas share the same broad requirements of being able to deal with massive and distributed datasets while, when possible, being integrated with services and applications. In order to solve the growing gap between…
Abridged: Recent simulations have explored different ways to form accretion disks around low-mass stars. We aim to present observables to differentiate a rotationally supported disk from an infalling rotating envelope toward deeply embedded…
Molecular dynamics (MD) simulations are a crucial computational tool for researchers to understand and engineer molecular structure and function in areas such as drug discovery, protein engineering, and material design. Despite their…