相关论文: FastChem 2: An improved computer program to determ…
The goal of the Open Cluster Chemical Abundances and Mapping (OCCAM) survey is to constrain key Galactic dynamic and chemical evolution parameters by the construction and analysis of a large, comprehensive, uniform data set of infrared…
We calculated an atmospheric grid for hot mini-Neptune and giant exoplanets, that links astrophysical observable parameters- orbital distance and stellar type- with the chemical atmospheric species expected. The grid can be applied to…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
Chemical disequilibrium in planetary atmospheres has been proposed as a generalized method for detecting life on exoplanets through remote spectroscopy. Among solar system planets with substantial atmospheres, the modern Earth has the…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Aim: To determine whether or not gas-phase chemical models with homogeneous and time-independent physical conditions explain the many observed molecular abundances in astrophysical sources, it is crucial to estimate the uncertainties in the…
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy…
NGC 7129 FIRS 2 (hereafter FIRS 2) is an intermediate-mass (2 to 8 Msun) protostar located at a distance of 1250 pc. High spatial resolution observations are required to resolve the hot core at its center. We present a molecular survey from…
Little is known about the interaction between atmospheres and crusts of exoplanets so far, but future space missions and ground-based instruments are expected to detect molecular features in the spectra of hot rocky exoplanets. We aim to…
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…
FastJet is a C++ package that provides a broad range of jet finding and analysis tools. It includes efficient native implementations of all widely used 2-to-1 sequential recombination jet algorithms for pp and e+e- collisions, as well as…
We present a simplified model of the atmosphere of a terrestrial planet as an open two-dimensional system described by an ideal gas with velocity $\vec{v}$, density $\rho$ and temperature $T$ fields. Starting with the Chern-Simons equations…
We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…
According to contemporary views, equilibrium constant is relevant only to true thermodynamic equilibria in isolated systems with one chemical reaction. The paper presents a novel formula that ties-up equilibrium constant and chemical system…
While many astrophysical plasmas can be modelled successfully assuming ionisation and thermal equilibrium, in some cases this is not appropriate and a non-equilibrium approach is required. In nebulae around evolved stars the local elemental…
In this review we present a brief discussion on the observational evidence in favor of the presence of temperature variations, and conclude that many planetary nebulae show spatial temperature variations that are larger than those predicted…
In this paper, we present a new calculation of composition-dependent radiative cooling and heating curves of low-density gas, intended primarily for use in numerical simulations of galaxy formation and evolution. These curves depend on only…
We report on the construction, tests, calibrations and commissioning of an Optical Readout Time Projection Chamber (O-TPC) detector operating with a CO2(80%) + N2(20%) gas mixture at 100 and 150 Torr. It was designed to measure the cross…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…