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Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…
In CALPHAD-type thermodynamic databases, nonstoichiometric compounds are typically described by sublattice models where the sublattice site fractions represent the occupation probability of different atomic, ionic or defect species on…
Predicting thermodynamic properties of mixtures is a cornerstone of chemical engineering, yet conventional group-contribution (GC) methods like modified UNIFAC (Dortmund) remain limited by incomplete tables of pair-interaction parameters.…
In a previous publication [Atomic Data and Nuclear Data Tables 75, 1 (2000)], we had given seven parameter analytical fits to theoretical reaction rates derived from nuclear cross sections calculated in the statistical model…
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…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
The reaction-diffusion master equation (RDME) is commonly used to model processes where both the spatial and stochastic nature of chemical reactions need to be considered. We show that the RDME in many cases is inconsistent with a…
Astrochemical models are essential to bridge the gap between the timescales of reactions, experiments, and observations. Ice chemistry in these models experiences a large computational complexity as a result of the many parameters required…
We present a new method to analyse and reduce chemical networks and apply this technique to the chemistry in molecular clouds. Using the technique, we investigated the possibility of reducing the number of chemical reactions and species in…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
The prediction of cross sections for nuclei far off stability is crucial in the field of nuclear astrophysics. In recent calculations the nuclear level density -- as an important ingredient to the statistical model (Hauser-Feshbach) -- has…
In systems with slow reaction kinetics, such as mineral dissolution processes, chemical equilibrium cannot be assumed and an accurate understanding of reaction rates is essential; discrepancies in parameter reporting can greatly affect…
In many problems in particle cosmology, interaction rates are dominated by ${2}\leftrightarrow{2}$ scatterings, or get a substantial contribution from them, given that ${1}\leftrightarrow{2}$ and ${1}\leftrightarrow{3}$ reactions are…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
One of the most challenging and recurring problems when modelling plasmas is the lack of data on key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of…
We make modifications to the unscented Kalman filter (UKF) which bestow almost complete practical identifiability upon a lumped-parameter cardiovascular model with 10 parameters and 4 output observables - a highly non-linear, stiff problem…
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…
Certain answers are a principled method for coping with uncertainty that arises in many practical data management tasks. Unfortunately, this method is expensive and may exclude useful (if uncertain) answers. Thus, users frequently resort to…
Steady state is an essential concept in reaction networks. Its stability reflects fundamental characteristics of several biological phenomena such as cellular signal transduction and gene expression. Because biochemical reactions occur at…
We apply the dimensional regularization procedure to treat an ultraviolet divergence occurring in the framework of the nuclear many-body problem. We consider the second--order correction (beyond the mean-field approximation) to the equation…