相关论文: Transition state redox during dynamical processes …

We study the dynamics of an asymmetric simple exclusion process with open boundaries and local interactions using a pair approximation which generalizes the 2-node cluster mean field theory and the Markov chain approach to kinetics and…

While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in…

This paper presents an improved version of the previously proposed self-consistent drift-diffusion-reaction model correcting for non-physical behavior at longer time scales. To this end a novel boundary condition is employed that takes into…

There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…

We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…

We present a study of static and frequency-dependent diffusion with anisotropic thermally activated transition rates in a two-dimensional bond percolation system. The approach accounts for temperature effects on diffusion coefficients in…

Diffusive operations, which mix the populations of different elements of phase space, can irreversibly transform a given initial state into any of a spectrum of different states from which no further energy can be extracted through…

We consider electron transfer from a redox to an electrode through and adsorbed intermediate. The formalism is developed to cover all regimes of coverage factor, from lone adsorbate to monolayer regime. The randomness in the distribution of…

We consider diffusive lattice gases on a ring and analyze the stability of their density profiles conditionally to a current deviation. Depending on the current, one observes a phase transition between a regime where the density remains…

Earlier, the DC hole-current modeling of PCMO RRAM by drift-diffusion (DD) including self-heating (SH) in TCAD (but without ionic transport) was able to explain the experimentally observed SCLC characteristics, prior to resistive switching.…

We study switching between period-two states of an underdamped quantum oscillator modulated at nearly twice its natural frequency. For all temperatures and parameter values switching occurs via quantum activation: it is determined by…

The contact process is a stochastic process which exhibits a continuous, absorbing-state phase transition in the Directed Percolation (DP) universality class. In this work, we consider a contact process with a bias in conjunction with an…

Pr$_{0.7}$Ca$_{0.3}$MnO$_3$ (PCMO) based RRAM shows promising memory properties like non-volatility, low variability, multiple resistance states and scalability. From a modeling perspective, the charge carrier DC current modeling of PCMO…

For a class of typical states, the real-time and real-space dynamics of non-equilibrium density profiles has been recently studied for integrable models, i.e. the spin-1/2 XXZ chain [PRB 95, 035155 (2017)] and the Fermi-Hubbard chain [PRE…

Rolling of a small sphere on a solid support is governed by a non-linear friction that is akin to the Coulombic dry fiction. No motion occurs when the external field is weaker than the frictional resistance. However, with the intervention…

Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…

We observed qualitatively dissimilar frequency dependence of negative capacitive response under high charge injection in two sets of junction diodes which are functionally different from each other i.e. electroluminescent diodes and…

Crossing the transition energy is always a delicate process, representing a potential source of strong perturbations of the dynamics of charged particle beams in a hadron circular accelerator. Since the first generation of multi-GeV rings,…

We study an exchange coupled system of itinerant electrons and localized fermion pairs resulting in a resonant pairing formation. This system inherently contains resonating fermion pairs on bonds which lead to a superconducting phase…

Charge transport through single molecules can be influenced by the charge and spin states of redox-active metal centres placed in the transport pathway. These molecular intrinsic properties are usually addressed by varying the molecules…