Related papers: Reverse Monte Carlo investigations concerning rece…
The mechanisms of cold- and pressure-denaturation of proteins are matter of debate and are commonly understood as due to water-mediated interactions. Here we study several cases of proteins, with or without a unique native state, with or…
We perform classical three-dimensional Monte Carlo simulations of ultracold neutrons scattering through an absorbing-reflecting mirror system in the Earth's gravitational field. We show that the underlying mixed phase space of regular…
Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply without losing basis-set quality. We argue that quantum…
The goal of this effort is to establish the conditions and limits under which the Huygens-Fresnel principle accurately describes diffraction in the Monte Carlo ray-trace environment. This goal is achieved by systematic intercomparison of…
Modeling the motion of ultracold neutrons (UCNs) is crucial for assessing their losses, accurately measuring their lifetime, and describing other experiments. In material traps, it is necessary to account not only for specular but also for…
Neutron scattering is a powerful probe of strongly correlated systems. It can directly detect common phenomena such as magnetic order, and can be used to determine the coupling between magnetic moments through measurements of the spin-wave…
Diffusion models enable the synthesis of highly accurate samples from complex distributions and have become foundational in generative modeling. Recently, they have demonstrated significant potential for solving Bayesian inverse problems by…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
Many inverse problems in nuclear fusion and high-energy astrophysics research, such as the optimization of tokamak reactor geometries or the inference of black hole parameters from interferometric images, necessitate high-dimensional…
A three-dimensional Monte Carlo code for modelling radiation transport in Type Ia supernovae is described. In addition to tracking Monte Carlo quanta to follow the emission, scattering and deposition of radiative energy, a scheme involving…
Thin layers of water on biomolecular and other nanostructured surfaces can be supercooled to temperatures not accessible with bulk water. Chen et al. [PNAS 103, 9012 (2006)] suggested that anomalies near 220 K observed by quasi-elastic…
The ground-state properties of two-dimensional liquid $^4$He at zero temperature are studied by means of a quadratic diffusion Monte Carlo method. As interatomic potential we use a revised version of the HFDHE2 Aziz potential which is…
The NPDGamma experiment measures the asymmetry in $\gamma$-ray emission in the capture of polarized neutrons on liquid parahydrogen. The beam polarization is measured using $^3$He spin analysis, but this measurement does not account for the…
We consider a 3-dimensional lattice model of a network-forming fluid, which has been recently investigated by Girardi and coworkers by means of Monte Carlo simulations [J. Chem. Phys. \textbf{126}, 064503 (2007)], with the aim of describing…
A novel method is proposed for detecting changes in the covariance structure of moderate dimensional time series. This non-linear test statistic has a number of useful properties. Most importantly, it is independent of the underlying…
Semi-inclusive charge-changing neutrino reactions on targets of heavy water are investigated with the goal of determining the relative contributions to the total cross section of deuterium and oxygen in kinematics chosen to emphasize the…
We have combined neutron reflectometry with rheology in order to investigate the solid boundary of liquids and polymers under shear deformation. Our approach allows one to apply a controlled stress to a material while resolving the…
Is there a low-density region ('gap') between water and a hydrophobic surface? Previous X-ray/neutron reflectivity results have been inconsistent because the effect (if any) is sub-resolution for the surfaces studied. We have used X-ray…
We show that liquids and certain holographic models are strikingly similar in terms of several detailed and specific properties related to their energy spectra. We consider two different holographic models and ascertain their similarity…
A huge amount of water at supercritical conditions exists in Earth's interior, where its dielectric properties play a critical role in determining how it stores and transports materials. However, it is very challenging to obtain the static…