Related papers: Electrochemical Electron Transfer: Key Concepts, T…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
We model the quantum electron transfer (ET) in the photosynthetic reaction center (RC), using a non-Hermitian Hamiltonian approach. Our model includes (i) two protein cofactors, donor and acceptor, with discrete energy levels and (ii) a…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Intermolecular electron transfer reaction often occurs over long range distances (i.e. up to several tens of angstroms) and plays a key role in various physical, chemical and biological processes. In these reactions the rate constant of…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
Experimental systems with power-law interactions have recently garnered interest as promising platforms for quantum information processing. Such systems are capable of spreading entanglement superballistically and achieving an asymptotic…
We present an approach to describing fluctuational electrodynamic (FED) interactions, particularly van der Waals (vdW) interactions as well as radiative heat transfer (RHT), between material bodies of vastly different length scales,…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
With the rapid development of nanophotonics and cavity quantum electrodynamics, there has been growing interest in how confined electromagnetic fields modify fundamental molecular processes such as electron transfer. In this paper, we…
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, catalysis, and electronics. While there is a long history of…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum…
Understanding the mechanisms of efficient and robust energy transfer in organic systems provides us with new insights for the optimal design of artificial systems. In this paper, we explore the dynamics of excitation energy transfer (EET)…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates…
We study theoretically the noise-assisted quantum exciton (electron) transfer (ET) in bio-complexes consisting of a single-level electron donor and an acceptor which has a complicated internal structure, and is modeled by many electron…
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…