相关论文: Ab initio Calculations for Astrochemistry
In most of the cases, the experimental study of Nanotechnology involves high cost for Laboratory set-up and the experimentation processes were also slow. So, one cannot rely on experimental nanotechnology alone. As such, the Computer-Based…
Energetic processing of interstellar ice mantles and planetary atmospheres via photochemistry is a critical mechanism in the extraterrestrial synthesis of prebiotic molecules. Photochemistry is defined as chemical processes initiated by…
The embedded phase of star formation is the crucial phase where most of the stellar mass is assembled. Velocity-resolved spectra reveal an infalling envelope, bipolar outflows, and perhaps an infant circumstellar disk -- all locked together…
Astrochemistry has been widely developed as a power tool to probe physical properties of the interstellar medium (ISM) in various conditions of the Milky Way (MW) Galaxy, and in near and distant galaxies. Most current studies conventionally…
Emission and absorption line observations of molecules in late-type stars are a vital component in our understanding of stellar evolution, dust formation and mass loss in these objects. The molecular composition of the gas in the…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
Star-forming regions show a rich and varied chemistry, including the presence of complex organic molecules - both in the cold gas distributed on large scales, and in the hot regions close to young stars where protoplanetary disks arise.…
Understanding the matter cycle in the interstellar medium of galaxies from the assembly of clouds to star formation and stellar feedback remains an important and exciting field in comtemporary astrophysics. Many open questions regarding…
The primary aim of experimental nuclear astrophysics is to determine the rates of nuclear reactions taking place in stars in various astrophysical conditions. These reaction rates are important ingredient for understanding the elemental…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
Much of modern astrophysics is grounded on the observed chemical compositions of stars and the diffuse plasma that pervades the space between stars, galaxies and clusters of galaxies. X-ray and EUV spectra of the hot plasma in the outer…
Stars play a decisive role in our Universe, from its beginning throughout its complete evolution. For a thorough understanding of their properties, evolution, and physics of their outer envelopes, stellar spectra need to be analyzed by…
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use benchmark data sets, and to issue recommendations based on…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
Astrochemical models are essential to bridge the gap between the timescales of reactions, experiments, and observations. Ice chemistry in these models experiences a large computational complexity as a result of the many parameters required…
Numerical methods play an ever more important role in astrophysics. This is especially true in theoretical works, but of course, even in purely observational projects, data analysis without massive use of computational methods has become…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
AIM: We have recently developed a microscopic Monte Carlo approach to study surface chemistry on interstellar grains and the morphology of ice mantles. The method is designed to eliminate the problems inherent in the rate-equation formalism…
Real-space quantum Monte Carlo is used to calculate the total atomization energy of benzene. In contrast to orbital-space methods common in quantum chemistry, real-space methods allow results at near the complete-basis-set limit to be…
Quantitative methods and mathematical modeling are playing an increasingly important role across disciplines. As a result, interdisciplinary mathematics courses are increasing in popularity. However, teaching such courses at an advanced…