相关论文: Refit to numerically problematic UMIST reaction ra…
Chemical models used to study the chemical composition of the gas and the ices in the interstellar medium are based on a network of chemical reactions and associated rate coefficients. These reactions and rate coefficients are partially…
The study of nuclei at finite temperature is of immense interest for many areas of nuclear astrophysics and nuclear-reaction science. A variety of ab initio methods are now available for computing the properties of nuclei from interactions…
Background: Stochastic biochemical reaction networks are commonly modelled by the chemical master equation, and can be simulated as first order linear differential equations through a finite state projection. Due to the very high state…
A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…
Magnetocaloric materials have received significant attention of research community as they can minimize the use of harmful gases (CFCs, HFCs) and render eco-friendly refrigeration. Heusler alloys (Ni2MnGa) are known for their magnetocaloric…
High quality nuclear data is the most fundamental underpinning for all neutron metrology applications. This paper describes the release of version II of the International Reactor Dosimetry and Fusion File (IRDFF-II) that contains a…
This study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at high temperatures in condensed…
Modern biomedical data mining requires feature selection methods that can (1) be applied to large scale feature spaces (e.g. `omics' data), (2) function in noisy problems, (3) detect complex patterns of association (e.g. gene-gene…
Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in practical applications in chemistry. The latter is made…
In many data classification problems, there is no linear relationship between an explanatory and the dependent variables. Instead, there may be ranges of the input variable for which the observed outcome is signficantly more or less likely.…
The energy dependence of various particle ratios is calculated within the Ultra-Relativistic Quantum Molecular Dynamics approach and compared with the hadron resonance gas (HRG) model and measurements from various experiments, including…
In many chemical and biological applications, systems of differential equations containing unknown parameters are used to explain empirical observations and experimental data. The DEs are typically nonlinear and difficult to analyze,…
The gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and non-linear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions…
We examine the thermodynamic characteristics of unified quantum statistics as a novel framework that undergoes a crossover between Bose-Einstein and Fermi-Dirac statistics by varying a generalization parameter $\delta$. We find an…
The EXchange FORmat (EXFOR) experimental nuclear reaction database and the associated Web interface provide access to the wealth of low- and intermediate-energy nuclear reaction physics data. This resource is based on numerical data sets…
The methodology for modeling grain-surface chemistry has been greatly improved by taking into account the grain size and fluctuation effects. However, the reaction rate coefficients currently used in all practical models of gas-grain…
Reaction rate equations are ordinary differential equations that are frequently used to describe deterministic chemical kinetics at the macroscopic scale. At the microscopic scale, the chemical kinetics is stochastic and can be captured by…
Understanding the thermal behavior of additive manufacturing (AM) processes is crucial for enhancing the quality control and enabling customized process design. Most purely physics-based computational models suffer from intensive…
Information about the physical properties of astrophysical objects cannot be measured directly but is inferred by interpreting spectroscopic observations in the context of atomic physics calculations. Ratios of emission lines, for example,…
Because of new telescopes that will dramatically improve our knowledge of the interstellar medium, chemical models will have to be used to simulate the chemistry of many regions with diverse properties. To make these models more robust, it…