相关论文: Ab initio Calculations for Astrochemistry
Predictions of astrochemical models depend strongly on the reaction rate coefficients used in the simulations. We reviewed a number of key reactions for the chemistry of nitrogen-bearing species in the dense interstellar medium and proposed…
Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$. New molecular probes could provide tighter constraints on the variation of…
Tracking and characterizing the blood uptake process within solid pancreatic tumors and the subsequent spatio-temporal distribution of red blood cells are critical to the clinical diagnosis of the cancer. This systematic computational study…
A major limitation and a continuing source of confusion in the interpretation of molecular line observations has been the large degree of chemical complexity that is observed in star-forming molecular cores. The past decade has seen…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
Stellar cores may be considered as a nuclear reactor that play important role in injecting new synthesized elements in the interstellar medium Helium burning is an important stage that contribute to the synthesis of key elements such as…
Using time-resolved infrared-vacuum-ultraviolet double-resonance spectroscopy, experimental room temperature measurements of state-to-state rate coefficients for rotational energy transfer within the X $^1\Sigma^+(v=2)$ vibrational state of…
Availability of reliable atomic and molecular opacity tables is essential in a wide variety of astronomical modeling: the solar and stellar interiors, stellar and planetary atmospheres, stellar evolution, pulsating stars, and protoplanetary…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Astrochemical modelling of the interstellar medium typically makes use of complex computational codes with parameters whose values can be varied. It is not always clear what the exact nature of the relationship is between these input…
This perspective offers a viewpoint on how the challenges of molecular scattering investigations of astrophysical interest have evolved in recent years. Computational progress has steadily expanded collisional databases and provided…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…
Because of the very peculiar conditions of chemistry in many astrophysical gases (low densities, mostly low temperatures, kinetics-dominated chemical evolution), great efforts have been devoted to study molecular signatures and chemical…
The measurement of stellar properties such as chemical compositions, masses and ages, through stellar spectra, is a fundamental problem in astrophysics. Progress in the understanding, calculation and measurement of atomic properties and…
Astrochemical simulations are a powerful tool for revealing chemical evolution in the interstellar medium. Astrochemical calculations require efficient processing of large matrices for the chemical networks. The large chemical reaction…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…