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We have performed scanning tunneling microscopy and differential tunneling conductance ($dI/dV$) mapping for the surface of the three dimensional topological insulator Bi$_{2}$Se$_{3}$. The fast Fourier transformation applied to the $dI/dV$…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
We present a novel distributed Lagrange multiplier/fictitious domain (DLM/FD) method for simulating fluid-particle interaction in Oldroyd-B fluids under creeping conditions. The results concerning two ball interaction in a three dimensional…
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…
Untangling the relationship between reactions, mass transfer, and temperature within lithium-ion batteries enables control approaches that mitigate thermal hot spots and slow degradation. Here, we develop an efficient physics-based…
This paper presents an initial exploration of stress-assisted diffusion problems in three dimensions within the framework of the virtual element method (VEM). Hilbert spaces enriched with parameter-weighted norms, the extended…
Super-resolution (SR) techniques are critical for enhancing image quality, particularly in scenarios where high-resolution imagery is essential yet limited by hardware constraints. Existing diffusion models for SR have relied predominantly…
When the bulk spacetime has a foliation structure, the collective dynamics of the hypersurfaces should reveal certain aspects of the bulk physics. The procedure of reducing the bulk to a hypersurface, called ADM reduction, was implemented…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
We develop a numerical assessment of the Virtual Element Method for the discretization of a diffusion-reaction model problem, for higher "polynomial" order k and three space dimensions. Although the main focus of the present study is to…
We apply the spike-and-slab Restricted Boltzmann Machine (ssRBM) to texture modeling. The ssRBM with tiled-convolution weight sharing (TssRBM) achieves or surpasses the state-of-the-art on texture synthesis and inpainting by parametric…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Robustness of spatial pattern against perturbations is an indispensable property of developmental processes for organisms, which need to adapt to changing environments. Although specific mechanisms for this robustness have been extensively…
Morphogenesis is central to biology but remains largely unexplored in chemistry. Reaction-diffusion (RD) mechanisms are, however, essential to understand how shape emerges in the living world. While numerical methods confirm the incredible…
Spontaneous pattern formation is a fundamental scientific problem that has received much attention since the seminal theoretical work of Turing on reaction-diffusion systems. In molecular biophysics, this phenomena often takes place under…
We study Diffusion Schr\"odinger Bridge (DSB) models in the context of dynamical astrophysical systems, specifically tackling observational inverse prediction tasks within Giant Molecular Clouds (GMCs) for star formation. We introduce the…
Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
The theoretical investigations on electrorheological (ER) fluids are usually concentrated on monodisperse systems. Real ER fluids must be polydisperse in nature, i.e., the suspended particles can have various sizes and/or different…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…