Related papers: $Ab\ initio$ molecular dynamics of temporary anion…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
Electrochemically mediated selective adsorption is an emerging electrosorption technique that utilizes Faradaically enhanced redox active electrodes, which can adsorb ions not only electrostatically, but also electrochemically. The superb…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…
We study the gas-surface dynamics of O2 at Ag(111) with the particular objective to unravel whether electronic non-adiabatic effects are contributing to the experimentally established inertness of the surface with respect to oxygen uptake.…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
Background: Collective excitations of nuclei and their theoretical descriptions provide an insight into the structure of nuclei. Replacing traditional phenomenological interactions with unitarily transformed realistic nucleon-nucleon…
A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…
In this article, density functional theory (DFT) and natural bond orbital (NBO) calculations are performed to understand experimental observations of dissociative electron attachment (DEA) to SO$_2$. The molecular structure, fundamental…
Using self-assembly techniques, x-ray reflectivity measurements, and computer simulations, we study the effective interaction between charged polymer rods and surfaces. Long-time Brownian dynamics simulations are used to measure the…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
Combining time-dependent density functional calculations for electrons with molecular dynamics simulations for ions, we investigate the dynamics of excited carriers in a (3,3) carbon nanotube at different temperatures. Following an hv=6.8…
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
Is it possible to design a supramolecular cage that would "solvate" the excess electron in the same fashion in which several solvent molecules do that co-operatively in polar liquids? Two general strategies are outlined for "electron…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…