Related papers: Atomic radius and charge parameter uncertainty in …
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter variation is key for uncertainty quantification, whilst…
Biomolecules exhibit conformational fluctuations near equilibrium states, inducing uncertainty in various biological properties in a dynamic way. We have developed a general method to quantify the uncertainty of target properties induced by…
We show that the charge radii of neighboring atomic nuclei, independent of atomic number and charge, follow remarkably very simple relations, despite the fact that atomic nuclei are complex finite many-body systems governed by the laws of…
We consider the effects of parameter uncertainty on the optimal radiation schedule in the context of the linear-quadratic model. Our interest arises from the observation that if inter-patient variations in OAR and tumor sensitivities to…
The rotational constant parametrizes the relative spacing between a molecule's rotational energy levels. It depends on the molecule's classical moments of inertia, which, in all studies, are expressed by treating the constituent nuclei as…
Every computer model depends on numerical input parameters that are chosen according to mostly conservative but rigorous numerical or empirical estimates. These parameters could for example be the step size for time integrators, a seed for…
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
Batteries are nonlinear dynamical systems that can be modeled by Porous Electrode Theory models. The aim of optimal fast charging is to reduce the charging time while keeping battery degradation low. Most past studies assume that model…
Alternative formulations for the optimization of chemical process flowsheets are presented that leverage surrogate models and implicit functions to replace and remove, respectively, the algebraic equations that describe a…
Background: The "proton radius puzzle" refers to an eight-year old problem that highlights major inconsistencies in the extraction of the charge radius of the proton from muonic Lamb-shift experiments as compared against experiments using…
Nuclear reaction data required for astrophysics and applications is incomplete, as not all nuclear reactions can be measured or reliably predicted. Neutron-induced reactions involving unstable targets are particularly challenging, but often…
This paper deals with some of the methodologies used to construct polynomial surrogate models based on generalized polynomial chaos (gPC) expansions for applications to uncertainty quantification (UQ) in aerodynamic computations. A core…
Correlation between the rms nucleus charge radius and their deformation, isospin asymmetry, mass and charge numbers are presented. Four parameters radius parametrization formula is proposed. Ratio of experimental to theoretical value…
Relevant uncertainties on theoretical atomic data are vital to determine the accuracy of plasma diagnostics in a number of areas including in particular the astrophysical study. We present a new calculation of the uncertainties on the…
In the presented review we discuss the problem of extraction the parameters of nuclear matter and charge distribution in stable and unstable isotopes. A substantial amount of information on the nuclear radii and other distribution…
The accuracy of atomic theory calculations limits the extraction of nuclear charge radii from isotope shift measurements of odd-proton nuclei. For Na isotopes, though precise spectroscopic measurements have existed since more than half a…
Nuclear charge radii constitute a physical observable of growing significance across multiple subdisciplines of physics and related fields. Their determination relies on a combination of complementary experimental techniques and advanced…
Understanding structure-property relations is essential to optimally design materials for specific applications. Two-scale simulations are often employed to analyze the effect of the microstructure on a component's macroscopic properties.…
We present a method for computing uncertainties in spectral models, i.e. level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data. We provide analytic…