Related papers: Water mediated Electron Attachment to Nucleobases:…
Electrons trapped above the surface of helium provide a means to study many-body physics free from the randomness that comes from defects in other condensed-matter systems. Localizing an electron in an electrostatic quantum dot makes its…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
In this work, we present a semiclassical approach to model Intermolecular Coulombic Electron Capture (ICEC) in aqueous solutions using molecular dynamics simulations with OpenMM. We investigate the behavior of an excess electron in the…
Applying an electric field to an aqueous colloidal dispersion establishes a complex interplay of forces among the highly mobile simple ions, the more highly charged but less mobile colloidal spheres, and the surrounding water. This…
Focused electron beam induced deposition of pure materials from aqueous solutions has been of interest in recent years. However, controlling the liquid film in partial vacuum is challenging. Here we modify the substrate to increase control…
Our atomistic molecular dynamics simulations reveal the existence of bound and free water molecules in the hydration layer of an aqueous micelle. The bound water molecules can be either singly or doubly hydrogen bonded to the polar head…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
Recent investigations have revealed that ion transport from aqueous electrolytes to ion-selective surfaces is subject to electroconvective instability that stems from coupling of hydrodynamics with electrostatic forces. Electroconvection is…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
Theoretical and experimental studies have revealed that electrons in condensed matter can behave hydrodynamically, exhibiting fluid phenomena such as Stokes flow and vortices. Unlike classical fluids, preferred directions inside crystals…
In this paper, we discuss the dissociative electron attachment process in Ammonia. Kinetic energy and angular distributions of H^{-} and NH_{2}^{-} fragment anions across the two well known resonances at 5.5 eV and 10.5 eV are reported. The…
This paper presents results of numerical simulations of electron tunneling through water that extend our previous calculations on such systems in several ways. First, a tip-substrate configuration is used; second, calculations are carried…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
Large scale production of hydrogen by electrochemical water splitting is considered as a promising technology to address critical energy challenges caused by the extensive use of fossil fuels. Although nonprecious nickel-based catalysts…
The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
The energetics and transport properties of the polaron in the anisotropic surface over liquid helium are investigated. The localization radii and the energy of the ground and excited states are calculated using the variational method within…
We discuss annular confinement for electrons on liquid helium surface induced by a tubular electrode submerged beneath the surface. For shallow liquid layer above the tube the resulting potential has a minimum off the axis of the tube. The…