相关论文: Linear free energy relationships in electrostatic …
We investigate a lattice scalar field theory in the presence of a bias favouring the establishment of an energy current, as a model for stationary nonequilibrium processes at low temperature in a non-integrable system. There is a transition…
We present an escape rate theory for current-induced chemical reactions. We use Keldysh nonequilibrium Green's functions to derive a Langevin equation for the reaction coordinate. Due to the out of equilibrium electronic degrees of freedom,…
We study how strongly correlated electrons on a dissipative lattice evolve from equilibrium when driven by a constant electric field, focusing on the extent of the linear regime and hysteretic non-linear effects at higher fields. We access…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
Ionic liquids (ILs) are an extremely exciting class of electrolytes for energy storage applications because of their unique combination of properties. Upon dissolving alkali metal salts, such as Li or Na based salts, with the same anion as…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
Magnetic effects on free electron systems have been studied extensively in the context of spin-to-orbital angular momentum conversion. Starting from the Dirac equation, we derive a fully relativistic expression for the energy of free…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We…
We consider the time-dependent resonance interaction energy between two identical atoms, one in the ground state and the other in an excited state, and interacting with the vacuum electromagnetic field, during a nonequilibrium situation…
We demonstrate the danger of a naive identification of kinetic coefficients in the free-electron response expansion in powers of an external electric field and coefficients in the expansion of the corresponding equilibrium quantity in…
Electron transfer organic reaction rates are considered employing the classic physical picture of Marcus wherein the heats of reaction are deposited as the energy of low frequency mechanical oscillations of reconfigured molecular positions.…
We present a field theory approach to study changes in local temperature due to an applied electric field (the electrocaloric effect) in electrolyte solutions. Steric effects and a field-dependent dielectric function are found to be of…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
Two-photon free-free transitions in elastic laser-assisted electron-hydrogen collisions are studied in the domain of high scattering energies and low or moderate field intensities, in the third order of perturbation theory, taking into…
Radiation-reaction in the interaction of ultra-relativistic electrons with a strong external electromagnetic field is investigated using a kinetic approach in the weakly quantum regime ($\chi \lesssim 1$, with $\chi$ the electron quantum…