相关论文: FastChem 2: An improved computer program to determ…
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact…
A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…
Constraining the chemical structure of exoplanetary atmospheres is pivotal for interpreting spectroscopic data and understanding planetary evolution. Traditional retrieval methods often assume thermochemical equilibrium or free profiles,…
Characterizing temperate exoplanet atmospheres remains challenging due to their small size and low temperatures. Recent JWST observations provide valuable data, but their interpretation has led to diverging conclusions. Complementary…
In warm (equilibrium temperature <1000 K) gas giant exoplanet atmospheres, the observation of trace species in abundances deviating from thermochemical equilibrium predictions could be used as an indicator of disequilibrium chemical…
The last decade showed an impressive observational effort from the photometric and spectroscopic point of view for ancient stellar clusters in our Galaxy and beyond. The theoretical interpretation of these new observational results requires…
Context: Thanks to the importance that the star-planet relation has to our understanding of the planet formation process, the precise determination of stellar parameters for the ever increasing number of discovered extrasolar planets is of…
Low-temperature plasmas are partially ionized gases, where ions and neutrals coexist in a highly reactive environment. This creates a rich chemistry, which is often difficult to understand in its full complexity. In this work, we develop a…
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…
This work considers the seven-coefficient polynomials proposed by the National Aeronautics and Space Administration (NASA) to facilitate obtaining a normalized value for three thermodynamic standard-state specific properties of ideal gases…
Studying chemistry and chemical composition is fundamental to go back to formation history of planetary systems. We propose here to have another look at five targets to better determine their composition and the chemical mechanisms that…
In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Electrolyte equilibrium calculation contributes with the design…
Tests of big bang nucleosynthesis and early universe cosmology require precision measurements for helium abundance determinations. However, efforts to determine the primordial helium abundance via observations of metal poor H II regions…
We present version 3.4 of the CalcHEP software package which is designed for effective evaluation and simulation of high energy physics collider processes at parton level. The main features of CalcHEP are the computation of Feynman…
In this era of exoplanet characterisation with JWST, the need for a fast implementation of classical forward models to understand the chemical and physical processes in exoplanet atmospheres is more important than ever. Notably, the…
Context. An increasing number of high-resolution stellar spectra is available today thanks to many past and ongoing extensive spectroscopic surveys. Consequently, the scientific community needs automatic procedures to derive atmospheric…
Very little experimental work has been done to explore the properties of photochemical hazes formed in atmospheres with very different compositions or temperatures than that of the outer solar system or of early Earth. With extrasolar…
We introduce a new tool - AESOPUS: Accurate Equation of State and OPacity Utility Software - for computing the equation of state and the Rosseland mean (RM) opacities of matter in the ideal gas phase. Results are given as a function of one…
Understanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to reevaluate the important rate and thermodynamic…
This paper presents a novel methodology for fast simulation and analysis of transient heat transfer. The proposed methodology is suitable for real-time applications owing to (i) establishing the solution method from the viewpoint of…