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Elucidating the connection between the properties of galaxies and the properties of their hosting haloes is a key element in galaxy formation. When the spatial distribution of objects is also taken under consideration, it becomes very…
The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…
Amorphous solids exhibit structural short-range order despite lacking long-range crystalline order, with this structural descriptor found to be important for determining mechanical properties. Nanobeam electron diffraction offers a…
We estimate the spatial distribution of heterogeneous physical parameters involved in the formation of magnetic domain patterns of polycrystalline thin films by using convolutional neural networks. We propose a method to obtain a spatial…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface,…
All organisms make temporal predictions, and their evolutionary fitness level depends on the accuracy of these predictions. In the context of visual perception, the motions of both the observer and objects in the scene structure the…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We investigate the impact of uniaxial strain on atomic shifts, dipolar interactions, polarization and electric permittivity in TiO$_2$ (rutile) by using two different implementations of density functional theory. It is shown that…
Air pollution is a global hazard, and as of 2023, 94\% of the world's population is exposed to unsafe pollution levels. Surface Ozone (O3), an important pollutant, and the drivers of its trends are difficult to model, and traditional…
Polaritonic lattices offer a unique testbed for studying nonlinear driven-dissipative physics. They show qualitative changes of a steady state as a function of system parameters, which resemble non-equilibrium phase transitions. Unlike…
Magnet errors in storage rings significantly degrade beam performance, impacting the brightness and stability of the light source. Therefore, beam-based correction is crucial for the safe operation of machines and the stability of radiated…
A core challenge in Machine Learning is to learn to disentangle natural factors of variation in data (e.g. object shape vs. pose). A popular approach to disentanglement consists in learning to map each of these factors to distinct subspaces…
The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Current oxidation models, such as…
We present a generalization of our recently proposed machine learning framework, aiming to provide new physical insights into dark matter halo formation. We investigate the impact of the initial density and tidal shear fields on the…
Accurate thermal analysis of composites and porous media requires detailed characterization of local thermal properties in small scale. For some important applications such as lithium-ion batteries, changes in the properties during the…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
Surfaces sputtered by ion beam bombardment have been known to exhibit patterns whose behavior is modeled with stochastic partial differential equations. However, we apply a new approach by the use of the famous Lorentz equations to simulate…