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Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
Within the Composite Operator Method (COM), we report the solution of the Emery model (also known as p-d or three band model), which is relevant for the cuprate high-Tc superconduc- tors. We also discuss the relevance of the often-neglected…
In complex materials observed electronic phases and transitions between them often involves coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are…
Algorithms based on the particle flow approach are becoming increasingly utilized in collider experiments due to their superior jet energy and missing energy resolution compared to the traditional calorimeter-based measurements. Such…
On February 13th, 2023, the KM3NeT/ARCA telescope detected a neutrino candidate with an estimated energy in the hundreds of PeVs. In this article, the observation of this ultra-high-energy neutrino is discussed in light of null observations…
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal activity at low cost. Yet their vast compositional and…
The shape memory effect and pseudoelasticity in Cu nanowires is one possible pair of mechanisms that prevents high aspect ratio nanosized field electron emitters to be stable at room temperature and permits their growth under high electric…
Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of framework composition on transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic…
We propose a full-wave pseudo-analytical numerical electromagnetic (EM) algorithm to model subsurface induction sensors, traversing planar-layered geological formations of arbitrary EM material anisotropy and loss, which are used, for…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
We develop a diffuse-interface continuum model for membrane electroporation that couples a phase field for pore geometry to a quasi-static electrolyte potential and a spatially varying leaky-dielectric model for the transmembrane voltage.…
This work presents experimental and theoretical analyses of electrokinetic flow in microchannels with glass and silica surfaces across a broad range of electrolyte concentrations (0.01 to 100 mM). We demonstrate simple but effective…
The oxygen reduction reaction (ORR) plays a pivotal role in clean energy generation and sustainable chemical production, particularly in the synthesis of hydrogen peroxide (H\textsubscript{2}O\textsubscript{2}). In this study,…
We analyze new data from the COHERENT experiment of the coherent neutrino-nucleus scattering to investigate the electromagnetic interactions of neutrinos. With almost double the statistics and precision now, the statistical significance of…
We investigate the saturable absorption behavior of a 1T'-MoTe$_2$ monolayer integrated with a silicon nitride waveguide for applications in photonic neural networks. Using experimental transmission measurements and theoretical modeling, we…
Interfaces between complex oxides constitute a unique playground for 2D electron systems (2DES), where superconductivity and magnetism can arise from combinations of bulk insulators. The 2DES at the LaAlO3/SrTiO3 interface is one of the…
We investigate the effect of the surface electronic structure and composition of LiMn$_2$O$_4$ nanoparticles on the electrocatalytic oxygen evolution reaction (OER). Scanning transmission electron microscopy (STEM) electron energy loss…
Machine learning methods have shown great success in various scientific areas, including fluid mechanics. However, reconstruction problems, where full velocity fields must be recovered from partial observations, remain challenging. In this…
Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…
We analyze the structure of the energy landscape of a well-relaxed 1000-atom model of amorphous silicon using the activation-relaxation technique (ART nouveau). Generating more than 40,000 events starting from a single minimum, we find that…