Related papers: Electron transfer rates for asymmetric reactions
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
Ferromagnetic transition in double-exchange systems is studied by non-equilibrium relaxation technique combined with Monte Carlo calculations. Critical temperature and critical exponents are estimated from relaxation of the magnetic moment.…
The Q-cycle mechanism plays an important role in the conversion of the redox energy into the energy of the proton electrochemical gradient across the biomembrane. The bifurcated electron transfer reaction, which is built into this…
Nucleon drift and diffusion mechanisms in central collisions of asymmetric heavy-ions at near-barrier energies are investigated in the framework of a stochastic mean-field approach. Expressions for diffusion and drift coefficients for…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
Under sufficiently high electric field gradients, electron behaviour within exactly perpendicular shocks is unstable to the so-called trajectory instability. We extend previous work paying special attention to shortiscale, high amplitude…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
The nonequilibrium dynamics of correlated charge transfer along a one-dimensional chain in presence of a phonon environment is investigated within a dissipative Hubbard model. For this generalization of the ubiquitous spin-boson model the…
Spin transport and spin dynamics after femtosecond laser pulse irradiation of iron (Fe) are studied using a kinetic Monte Carlo model. This model simulates spin dependent dynamics by taking into account two interaction processes during…
A theory of transverse electron transport coupled with heat transfer in semiconductor thin films is developed conceptually modeling structures of modern electronics. The transverse currents generate Joule heat with positive feedback through…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We present a simple interpolation formula for the rate of an electron transfer reaction as a function of the electronic coupling strength. The formula only requires the calculation of Fermi Golden Rule and Born-Oppenheimer rates and so can…
Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substances can be well described by the classical Marcus-Gerischer…
We study paramagnetic - ferromagnetic transition due to exchange interaction between classical localized magnetic moments and conduction electrons. By solving the Dynamical Mean Field Approximation equations we find explicit formula for the…
A three-dimensional weak coupling BCS model with an {\it anisotropic} pairing interaction in momentum space is reported. It exhibits an anisotropic gap in accord with recent experimental observations for high-$T_c$ oxides. The gap ratio ${2…
Monte Carlo simulations are performed to study the in-plane transport of spin-polarized electrons in III-V semiconductor quantum wells. The density matrix description of the spin polarization is incorporated in the simulation algorithm. The…
Nonequilibrium wetting transitions are observed in Monte Carlo simulations of a kinetic spin system in the absence of a detailed balance condition with respect to an energy functional. A nonthermal model is proposed starting from a…
The relevance of the electronic swap in the stopping process of proton by hydrogen is investigated. To this end, the Classical Trajectory Monte-Carlo method is used to calculate the k-stopping cross-section, i.e. the stopping cross-section…
Electron transfer processes in Debye solvents are studied using a spectral analysis method recently proposed. Spectral structure of a nonadiabatic two-state diffusion equation is investigated to reveal various kinetic regimes characterized…