Related papers: Mol-D a Database and a Web Service within the Serb…

We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…

Understanding the kinetics of drug-protein interactions is paramount for drug design, yet the field lacks large-scale, dynamic data to move beyond static structural analysis. Here, we present DD-03B, a massively scalable database providing…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Bridging theory and observations is a key task to understand galaxy formation and evolution. With the advent of state-of-the-art observational facilities, an accurate modelling of galaxy observables through radiative transfer simulations…

2d hydrodynamical simulations are performed to examine the evaporation and condensation processes of giant molecular clouds in the hot phase of the interstellar medium. The evolution of cold and dense clouds is calculated in the subsonic…

In the coming era of data-intensive science, it will be increasingly important to be able to seamlessly move between scientific results, the data analyzed in them, and the processes used to produce them. As observations, derived data…

NEMO.2003 (vienna NEw MOdel grid of stellar atmospheres) is a DVD with 91,520 stellar model atmospheres representing a 5D grid of modified ATLAS9 atmospheres; the purpose of the modifications was to include different treatments of…

Upcoming facilities such as the Herschel Space Observatory or ALMA will deliver a wealth of molecular line observations of young stellar objects (YSOs). Based on line fluxes, chemical abundances can then be estimated by radiative transfer…

This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can…

Geometric deep learning (GDL) has demonstrated huge power and enormous potential in molecular data analysis. However, a great challenge still remains for highly efficient molecular representations. Currently, covalent-bond-based molecular…

We present the design and implementation of the Japanese Virtual Observatory (JVO) system. JVO is a portal site to various kinds of astronomical resources distributed all over the world. We have developed five components for constructing…

We describe a new atomic and molecular database we developed for use in the spectral synthesis code Cloudy. The design of Stout is driven by the data needs of Cloudy, which simulates molecular, atomic, and ionized gas with kinetic…

A Virtual Observatory (VO) will enable transparent and efficient access, search, retrieval, and visualization of data across multiple data repositories, which are generally heterogeneous and distributed. Aspects of data mining that apply to…

Three dimensional (3D) distribution of the volume-density molecular fraction, defined by fmol_rho=rho_H2/(rho_HI + rho_H2), is studied in the Milky Way Galaxy. The molecular front appears at galacto-centric distance of R \sim 8 kpc, where…

Using smoothed particle hydrodynamics in combination with the special-purpose hardware device GRAPE, we follow the fragmentation process and dynamical evolution in the interior of molecular clouds until most of the gas is converted to form…

{It is necessary to understand the dynamics of the atomic gas to use complex modeling and to carry out detailed comparisons between theoretical models and observations.}{In a companion paper, we present high resolution bidimensional…

We present the ExoPhoto database (https://exomol.com/exophoto/), an extension of the ExoMol database, specifically developed to address the growing need for high-accuracy, temperature-dependent photodissociation cross section data towards…

We developed a computer vision-based methodology to achieve precise 3D segmentation and tracking of superbubbles within magnetohydrodynamic simulations of the supernova-driven interstellar medium. Leveraging advanced 3D transformer models,…

The solar-stellar connection provides a unique framework for understanding magnetic activity and atmospheric heating across a broad spectrum of stars. Solar Dynamics Observatory (SDO) of NASA, equipped with the Helioseismic and Magnetic…

We analyze hydrodynamic simulations of turbulent, star-forming molecular clouds that are post-processed with the photo-dissociation region astrochemistry code 3D-PDR. We investigate the sensitivity of 15 commonly applied turbulence…