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A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
A new method for energy and mass composition estimation of primary cosmic ray radiation based on atmospheric Cerenkov light flux in extensive air showers (EAS) analysis is proposed. The Cerenkov light flux in EAS initiated by primary…
Ultra-Relativistic Heavy Ion Collisions at an energy $\sqrt{s_{NN}} = 65 {\rm GeV}$ are studied in a three-dimensional Fluid Dynamical model. The results of a hydrodynamical evolution using the PIC-method are shown. The importance and…
Despite its numerical challenges, finite element method is used to compute viscous fluid flow. A consensus on the cause of numerical problems has been reached; however, general algorithms---allowing a robust and accurate simulation for any…
We present an absolute extraction method of optical constants of metal from the measured reflection electron energy loss (REELS) spectra by using the recently developed reverse Monte Carlo (RMC) technique. The method is based on a direct…
Mesoscopic models of the optical response of metals have emerged as fundamental building blocks in quantum plasmonics, in principle overcoming the computational bottlenecks of ab initio techniques by implementing aspects of the atomistic…
Efficient multiphysics models that can adapt to the varying complexity of physical processes in space and time are desirable for modeling fluid migration in the subsurface. Vertical equilibrium (VE) models are simplified mathematical models…
We compute the energy per particle of normal liquid ${}^3$He in the temperature range $0.15-2$ K using Path Integral Monte Carlo simulations, leveraging a recently proposed method to overcome the sign problem -- a long-standing challenge in…
We have investigated the solvation dynamics and the genuine binding energy and photoemission anisotropy of the solvated electron in neutral water clusters with a combination of time-resolved photoelectron velocity map imaging and electron…
Electrochemical Impedance Spectroscopy (EIS) is a powerful tool for electrochemical analysis; however, its data can be challenging to interpret. Here, we introduce a new open-source tool named AutoEIS that assists EIS analysis by…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
Iso-electric point(IEP) is the PH, at which the $\zeta$ potential is measured to be zero. The occurrence of IEP has been understood due to the neutralization of surface charge density (SCD) at the solid-liquid interface. In this work, we…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
By reinforcing the interaction energy of the liquid with respect to the surface using total wetting boundary conditions, the response of liquids to mechanical shear stress is stronger and exhibits at sub-millimeter scale elastic properties.…
One of the most fundamental properties of an interacting electron system is its frequency- and wave-vector-dependent density response function, $\chi({\bf q},\omega)$. The imaginary part, $\chi''({\bf q},\omega)$, defines the fundamental…
We present a new measurement of the energy spectrum of iron nuclei in cosmic rays from 20 to 500 TeV. The measurement makes use of a template-based analysis method, which, for the first time, is applied to the energy reconstruction of…
Because inorganic solid electrolytes are one of the key components for application to all-solid-state batteries, high-ionic-conductivity materials must be developed. Therefore, we propose a method of efficiently evaluating the activation…
In this work, we review the framework of the Virtual Element Method (VEM) for a model in magneto-hydrodynamics (MHD), that incorporates a coupling between electromagnetics and fluid flow, and allows us to construct novel discretizations for…
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…