Related papers: Predicting solution scattering patterns with expli…
Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
The globalised cascaded scattering matrix technique is a well proven, practical method that can be used to simulate large accelerating RF structures in which realistic fabrication errors to be incorporated in an efficient manner without the…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
In its quest for approaches to taming uncertainty in self-adaptive systems (SAS), the research community has largely focused on solutions that adapt the SAS architecture or behaviour in response to uncertainty. By comparison, solutions that…
Neural simulation-based inference is a powerful class of machine-learning-based methods for statistical inference that naturally handles high-dimensional parameter estimation without the need to bin data into low-dimensional summary…
X-ray absorption spectroscopy (XAS) is a powerful technique to probe the electronic and structural properties of materials. With the rapid growth in both the volume and complexity of XAS datasets driven by advancements in synchrotron…
Coherent elastic neutrino-nucleus scattering (CE$\nu$NS) is a dominant low-energy neutrino interaction that remains experimentally challenging due to its weak-scale cross section and the small nuclear recoil energies involved. This thesis…
FLAC is a program to calculate the small-angle neutron scattering intensity of highly packed polydisperse systems of neutral or charged hard spheres within the Percus-Yevick and the Mean Spherical Approximation closures, respectively. The…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The new method, SALTER, builds on the…
A mathematical model is developed, to jointly analyze elastic and inelastic scattering data of fluctuating membranes within a single theoretical framework. The model builds on a non-homogeneously clipped time-dependent Gaussian random…
We consider the decision problem for quantifier-free formulas whose atoms are linear inequalities interpreted over the reals or rationals. This problem may be decided using satisfiability modulo theory (SMT), using a mixture of a SAT solver…
Synthetic aperture sonar (SAS) image resolution is constrained by waveform bandwidth and array geometry. Specifically, the waveform bandwidth determines a point spread function (PSF) that blurs the locations of point scatterers in the…
The advancement of artificial-intelligence driven autonomous experiments demands physics-based modeling and decision-making processes, not only to improve the accuracy of the experimental trajectory but also to increase trust by allowing…
The advent of ultrafast pulsed X-ray free-electron lasers with very high brightness has enabled the determination of transient molecular structures of small and medium-sized organic molecules in excited states and undergoing chemical…
As we approach solar convection simulations that seek to model the interaction of small-scale granulation and supergranulation and even larger scales of convection within the near-surface shear layer (NSSL), the treatment of the boundary…
It has become commonplace to use complex computer models to predict outcomes in regions where data does not exist. Typically these models need to be calibrated and validated using some experimental data, which often consists of multiple…
The problem of detecting buried unexploded ordnance (UXO) is addressed with a sensor deployed from a shallow-draft surface vessel. This sonar system produces three dimensional synthetic aperture sonar (SAS) imagery of both surficial and…
In this work we present the development of small angle scattering components in McStas that describe the neutron interaction with 70 different form and structure factors. We describe the considerations taken into account for the generation…