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A new direct air capture (DAC) technology uses a moisture swing (MS) process with anion exchange membranes, potentially offering a more energy-efficient way to remove CO2 from the air. In this MS process, the membrane absorbs CO2 as it…
We investigate time-dependent electron transfer (ET) in benchmark donor-bridge-acceptor systems. For the small bridge sizes studied, we obtain results far different from the perturbation theory which underlies scattering-based approaches,…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
Two-dimensional transition metal dichalcogenides are among the most promising materials for water-splitting catalysts. While a variety of methods have been applied to promote the hydrogen evolution reaction on the transition metal…
Control of water distribution networks (WDNs) can be represented by an optimization problem with hydraulic models describing the nonlinear relationship between head loss, water flow, and demand. The problem is difficult to solve due to the…
F\"orster resonance energy transfer (FRET) is a quantum mechanical phenomenon involving the non-radiative transfer of energy between coupled electric dipoles. Due to the strong dependence of FRET on the distance between the dipoles, it is…
We report transport properties and particle current rectification operation in a double-stranded tight-binding ladder network within non-equilibrium Green's function (NEGF) formalism that can easily be generalized in multi-stranded systems.…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
We propose a trainable-by-parts surrogate model for solving forward and inverse parameterized nonlinear partial differential equations. Like several other surrogate and operator learning models, the proposed approach employs an encoder to…
Diffusional dynamics of the donor-acceptor distance in electron-transfer reactions are responsible for the appearance of a new time scale of diffusion over the distance of falloff of electronic tunneling. The distance dynamics compete with…
In this paper, a novel water-based reconfigurable frequency selective rasorber (FSR) at microwave band is proposed, which has a thermally tunable absorption band above the transmission band. The water-based FSR consists of a bandpass type…
Electronic Energy Transfer (EET) between chromophores is fundamental in many natural light-harvesting complexes, serving as a critical step for solar energy funneling in photosynthetic plants and bacteria. The complicated role of the…
Bunches of streamers form the early stages of sparks and lightning but theory presently concentrates on single streamers or on coarse approximations of whole breakdown trees. Here a periodic array of interacting streamer discharges in a…
We use the mean-field method, the Quantum Monte-carlo method and the Density matrix renormalization group method to study the trimer superfluid phase and the quantum phase diagram of the Bose-Hubbard model in an optical lattice, with…
Neural posterior estimation methods based on discrete normalizing flows have become established tools for simulation-based inference (SBI), but scaling them to high-dimensional problems can be challenging. Building on recent advances in…
Charge exchange (CE) reactions offer a major opportunity to excite nuclear isovector modes, providing clues about the nuclear interaction in the medium. Moreover, double charge exchange (DCE) reactions are proving to be a tempting tool to…
Solar water splitting has received a lot of attention due to its high efficiency and clean energy production potential. Herein, based on the band alignment principle, the g-C3N4/TiO2-B(001) heterostructure is strategically designed, then a…
Reversible switching of the complex network dynamics of proteins is mimicked in selected network glasses and compacted small carbohydrate molecules. Protein transitions occur on long time scales ~ us -ms, evocative of the exponentially…
Deep Neural Networks (DNNs) have been successfully implemented across various signal processing fields, resulting in significant enhancements in performance. However, DNNs generally require substantial computational resources, leading to…