相关论文: Semiclassical description of Intermolecular Coulom…
Using the asymptotic iteration method (AIM) we investigate the variation in the 1s energy levels of hydrogen and helium-like static ions in fully degenerate electron gas. The semiclassical Thomas-Fermi (TF), Shukla-Eliasson (SE) and…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
The key physical processes governing resolution of focused electron-beam and ion-beam-assisted chemical vapor deposition are analyzed via an adsorption rate model. We quantify for the first time how the balance of molecule depletion and…
We have investigated the electron attachment dynamics of uracil in water using accurate wave-function and QM/MM methods. The initial electron attached state is found to be localized on the water and mixing of electronic and nuclear degrees…
The computational and theoretical analysis carried out in this article demonstrates the existence of a nontrivial mechanism for the compression of a submicron-sized gas bubble formed by a gas of classical ions and a gas of degenerate…
In situ measurements of interplanetary coronal mass ejection (ICME) composition, including elemental abundances and charge states of heavy ions, open a new avenue to study coronal mass ejections (CMEs) besides remote-sensing observations.…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We find that the capacitance first increases with ion…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…
We suggest that it might be possible to trap the electron in a cavity of a macrocycle molecule, in the same way this trapping occurs cooperatively, by several solvent molecules, in hydroxylic liquids. Such an encapsulated electron is a…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
The electromagnetic calorimeter (ECAL) is a key detector component for precise electron and photon measurements in electron-ion collision experiments. At the Electron-Ion Collider in China (EicC), high-performance calorimetry is essential…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
The scattering of electrons on carbon, calcium, and argon targets are analyzed using an approach that incorporates the contributions to the electromagnetic response functions from the quasielastic (QE), inelastic processes, and two-particle…
The recent paper by Chiara et al. provided the first experimental evidence of nuclear excitation by electron capture (NEEC), responding a long-standing theoretical prediction. NEEC was inferred to be the main channel to excite an isomer in…
Quasielastic electron scattering $(e,e')$ from $^{56}$Fe is calculated at large electron energies (2-4 GeV) and large three momentum transfer (0.5-1.5 GeV/c). We use a relativistic mean-field single particle model for the bound and…