Related papers: Inelastic Charge Transfer Dynamics in Donor-Bridge…
A theory of electronic transport through molecular wires is applied to analyze characteristics of a long-range electron transfer (ET) through molecular bridges in macromolecules with complex donor/acceptor subsystems. Assuming a coherent…
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…
Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which could serve as the foundation for a digital quantum…
The proposed switching mechanism is based on an electronically-induced metal-insulator transition occurring in conditions of the excess non-equilibrium carrier density under the applied electric field. First, this mechanism is developed on…
Microscopic theory of the nonradiative energy transfer in a system of III-V semiconductor quantum dots is elaborated in our work. The energy transfer both due to direct Coulomb and due to exchange interactions between two quantum dots…
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…
We investigate theoretically the stochastic dynamics of Resonance Electronic Energy Transfer (RET), in a bi-dimensional overexcited ensemble of donor and acceptor molecules. We find that, after initial optical excitation of all the donors,…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
The conversion of an absorbed photon from the exciton energy into the reaction centre in the photosynthetic complex has a near unit efficiency. It is becoming clear that any classical model, where the exciton hopping is modeled by a…
Dynamical charge transfer processes at molecule-metal interfaces proceed in the few fs time scale that renders them highly relevant to electronic excitations in optoelectronic devices. Yet, knowledge thereof is limited when electronic…
We present a theoretical treatment of energy transfer in a molecular motor described in terms of overdamped Brownian motion on a multidimensional tilted periodic potential. The tilt acts as a thermodynamic force driving the system out of…
The mass sensitivity of the vibration-rotation-inversion transitions of H$_3{}^{16}$O$^+$, H$_3{}^{18}$O$^+$, and D$_3{}^{16}$O$^+$ is investigated variationally using the nuclear motion program TROVE~\citep{TROVE:2007}. The calculations…
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…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
An alternative method to determine the excitation energy of the $~^{229\rm{m}}\rm{Th}$ isomer via the laser-induced electronic bridge is investigated theoretically. In the presence of an optical or ultra-violet laser at energies that…
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…
We study the nature of the energy transfer process within a pair of coupled two-level systems (donor and acceptor) subject to interactions with the surrounding environment. Going beyond a standard weak-coupling approach, we derive a master…
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas…
Electron transfer (ET) between primary electron donors and acceptors is modeled in the photosystem II reaction center (RC). Our model includes (i) two discrete energy levels associated with donor and acceptor, interacting through a…