Related papers: Identifying Tools for Comparing Simulations and Ob…
The new generation of optical spectrographs (i.e., WEAVE, 4MOST, DESI, and WST) offer unprecedented opportunities for statistically studying the star formation histories of galaxies. However, these observations are not easily comparable to…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Quantitative properties of stochastic systems are usually specified in logics that allow one to compare the measure of executions satisfying certain temporal properties with thresholds. The model checking problem for stochastic systems with…
The IceCube Neutrino Observatory provides the opportunity to perform unique measurements of cosmic-ray air showers with its combination of a surface array and a deep detector. Electromagnetic particles and low-energy muons ($\sim$GeV) are…
Most observed stars are part of a multiple star system, but the formation of such systems and the role of environment and various physical processes is still poorly understood. We present a suite of radiation-magnetohydrodynamic simulations…
Statistical and mathematical modeling are crucial to describe, interpret, compare and predict the behavior of complex biological systems including the organization of hematopoietic stem and progenitor cells in the bone marrow environment.…
For the 2007 International Forum on Landslide Disaster Management framework, our team performed several numerical simulations on both theoretical and natural cases of granular flows. The objective was to figure out the ability and the…
Current constraints on models of galaxy evolution rely on morphometric catalogs extracted from multi-band photometric surveys. However, these catalogs are altered by selection effects that are difficult to model, that correlate in non…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We present numerical simulations of molecular clouds (MCs) with self-consistent CO gas-phase and isotope chemistry in various environments. The simulations are post-processed with a line radiative transfer code to obtain $^{12}$CO and…
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…
We describe an assembly of numerical tools to model the output data of the Planck satellite. These start with the generation of a CMB sky in a chosen cosmology, add in various foreground sources, convolve the sky signal with arbitrary, even…
Physical and chemical conditions (kinetic temperature, volume density, molecular composition) of interstellar clouds are inherent in their mm-submm line spectra, making spectral line profiles powerful diagnostics of source conditions. We…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Current and upcoming cosmological observations allow us to probe structures on smaller and smaller scales, entering highly nonlinear regimes. In order to obtain theoretical predictions in these regimes, large cosmological simulations have…
Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
The fragmentation of filaments in molecular clouds has attracted a lot of attention as there seems to be a relation between the evolution of filaments and star formation. The study of the fragmentation process has been motivated by simple…
Sensitivity analysis (SA) and uncertainty quantification (UQ) are used to assess and improve engineering models. In this study, various methods of SA and UQ are described and applied in theoretical and practical examples for use in energy…