Related papers: Further study of the Over-Barrier Model to compute…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Ion-atom interactions are a comparatively recent field of research that has drawn considerable attention due to its applications in areas including quantum chemistry and quantum simulations. In first experiments, atomic ions and neutral…
Modeling of electron transport through organic molecules is presented in order to interpret the experimental data of Rosink et al. [PRB 62, 10459 (2000)]. Such results are understand as coherent off-resonance tunneling through the junction…
We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d$^n$ transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration…
Molecular magneto-optical traps (MOTs) typically capture orders of magnitude fewer particles than their atomic counterparts due in part to their significantly lower capture velocities. Here, we employ a Stochastic Schr\"odinger Equation…
We present a systematic analysis and classification of several models of quantum batteries involving different combinations of two level systems and quantum harmonic oscillators. In particular, we study energy transfer processes from a…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
The explicit expressions for a nonresonant tunneling current mediated by the bridging units of the molecular wire embedded between the metallic electrodes, are derived. The specific regimes of the charge transmission controlled by…
Two models for the calculation of ionization cross sections by electron impact on atoms, the Binary-Encouter-Bethe and the Deutsch-Maerk models, have been implemented; they are intended to extend and improve Geant4 simulation capabilities…
Major efforts in recent years have been directed towards understanding molecular transport in polymeric membranes, in particular reverse osmosis and nanofiltration membranes. Transition-state theory is an increasingly common approach to…
We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…
Photodetachment of H$^-$ near a potential barrier is studied. A new formula is presented for the cross sections induced by a barrier. The new formula describes two quantum effects near barrier tops. For energies near and above barrier tops,…
Oxygen evolution reaction (OER) with intractable high overpotential is the rate-limiting step for rechargeable metal-air battery, water electrolysis systems, and solar fuels devices. There exists a spin state transition from spin singlet…
A simultaneous analysis is made of the measured rates of ordinary muon capture (OMC) and radiative muon capture (RMC) in liquid hydrogen, using theoretical estimates for the relevant atomic capture rates that have been obtained in chiral…
We derive a quantum master equation for an atom coupled to a heat bath represented by a charged particle many-body environment. In Born-Markov approximation, the influence of the plasma environment on the reduced system is described by the…
We consider a classical hydrogen atom in a linearly polarized electric field of slow changing frequency. When the system passes through a resonance between the driving frequency and the Kepler frequency of the electron's motion, a capture…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
Development of efficient and high-performing electrolytes is crucial for advancing energy storage technologies, particularly in batteries. Predicting the performance of battery electrolytes rely on complex interactions between the…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…