相关论文: Ab initio Calculations for Astrochemistry
We are now on a clear trajectory for improvements in exoplanet observations that will revolutionize our ability to characterize their atmospheric structure, composition, and circulation, from gas giants to rocky planets. However, exoplanet…
High performance computing numerical simulations are today one of the more effective instruments to implement and study new theoretical models, and they are mandatory during the preparatory phase and operational phase of any scientific…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…
Reliable predictions of the behaviour of chemical systems are essential across many industries, from nanoscale engineering over validation of advanced materials to nanotoxicity assessment in health and medicine. For the future we therefore…
Experimental measurements and theoretical calculations of state-to-state rate coefficients for rotational energy transfer of CO in collision with H$_2$ are reported at the very low temperatures prevailing in dense interstellar clouds (5 -…
At tripartite synapses, astrocytes are in close contact with neurons and contribute to various functions, from synaptic transmission, maintenance of ion homeostasis and glutamate uptake to metabolism. However, disentangling the precise…
We introduce statistical techniques required to handle complex computer models with potential applications to astronomy. Computer experiments play a critical role in almost all fields of scientific research and engineering. These computer…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Nuclear reaction rates are one of the most important ingredients in describing how stars evolve. The study of the nuclear reactions involved in different astrophysical sites is thus mandatory to address most questions in nuclear…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
Carbon monoxide is a simple molecule present in many astrophysical environments, and collisional excitation rate coefficients due to the dominant collision partners are necessary to accurately predict spectral line intensities and extract…
Developing a theory of low-mass star formation ($\sim 0.1$ to 3~M$_{\odot}$) remains one of the most elusive and important goals of theoretical astrophysics. The star-formation process is the outcome of the complex dynamics of interstellar…
Accretion physics studies the process of gravitational capture of ambient matter by massive stars. The background processes are very challenging to observe and measure due to the extreme conditions in these systems. Numerical simulations…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
Research in atomic and molecular collision processes and spectral line broadening has been very active since our last report, Peach, Dimitrijevic & Stancil 2009. Given the large volume of the published literature and the limited space…
The past decade has led to significant improvements in our understanding of the physical structure of the molecular cores of cold dark clouds. Observational efforts, in combination with improved knowledge of cloud structure, now provide…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
The determination of chemical abundances from stellar spectra is considered a mature field of astrophysics. Digital spectra of stars are recorded and processed with standard techniques, much like samples in the biological sciences.…
Computation, the use of a computer to solve, simulate, or visualize a physical problem, has revolutionized how physics research is done. Computation is used widely to model systems, to simulate experiments, and to analyze data. Yet, in most…