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In star forming regions, we can observe different evolutionary stages of various objects and phenomena such as molecular clouds, protostellar jets and outflows, circumstellar disks, and protostars. However, it is difficult to directly…
Sub-millimeter spectral line and continuum emission from the protoplanetary disks and envelopes of protostars are powerful probes of their structure, chemistry, and dynamics. Here we present a benchmark study of our modeling code, RadChemT,…
Detailed models of galactic disk formation and evolution require knowledge about the initial conditions under which disk galaxies form, the boundary conditions that affect their secular evolution and the micro-physical processes that drive…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
Chemo-dynamical models have been introduced in the late eighties and are a generally accepted tool for understanding galaxy evolution. They have been successfully applied to one-dimensional problems, e.g. the evolution of non-rotating…
We present examples of validating components of an astrophysical simulation code. Problems of stellar astrophysics are multi-dimensional and involve physics acting on large ranges of length and time scales that are impossible to include in…
The discovery of massive, high redshift galaxies with the James Webb Space Telescope (JWST) has been argued to challenge $\Lambda$CDM (cold dark matter): such systems would require extremely rare halos and baryon-to-stellar-mass conversion…
Developing complex, reliable advanced accelerators requires a coordinated, extensible, and comprehensive approach in modeling, from source to the end of beam lifetime. We present highlights in Exascale Computing to scale accelerator…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
With the advent of JWST and spectroscopic characterization of exoplanet atmospheres with unprecedented detail, there is a demand for a more complete picture of chemical and photochemical reactions and their impact on atmospheric…
The JETSCAPE simulation framework is an overarching computational envelope for developing complete event generators for heavy-ion collisions. It allows for modular incorporation of a wide variety of existing and future software that…
The interstellar medium feeds both the formation of stars and the growth of black holes, making it a key ingredient in the evolution of galaxies. With the advent of the Atacama Large Millimeter/ submillimeter Array (ALMA), we can now probe…
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…
Many Machine Learning algorithms, such as deep neural networks, have long been criticized for being "black-boxes"-a kind of models unable to provide how it arrive at a decision without further efforts to interpret. This problem has raised…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
Atmospheric models demand a lot of computational power and solving the chemical processes is one of its most computationally intensive components. This work shows how to improve the computational performance of the Multiscale Online…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
The past decade began with the first light of ALMA and will end at the start of the new era of hyperdimensional astrophysics. Our community-wide movement toward highly multiwavelength and multidimensional datasets has enabled immense…
Computational techniques are required for narrowing down the vast space of possibilities to plausible prebiotic scenarios, since precise information on the molecular composition, the dominant reaction chemistry, and the conditions for that…