Related papers: Comparison of two models for bridge-assisted charg…
Quantum energy transfer in a chain of two-level (spin) units, connected at its ends to two thermal reservoirs, is analyzed in two limits: (i) In the off-resonance regime, when the characteristic subsystem excitation energy gaps are larger…
In an organic blend the vibrational normal mode excited by exciton splitting is the same as the one coupled to charge hopping. Excess driving force for exciton splitting can therefore aid charge transfer, if vibrational relaxation is slow…
The $J\to \infty$ double exchange model is formulated in terms of three auxiliary particles. A slow true bosonic magnon propagates by admixture with a fast fermionic pseudo-magnon. This process involves the absorption of a conduction…
Motivated by a proposed olfactory mechanism based on a vibrationally-activated molecular switch, we study electron transport within a donor-acceptor pair that is coupled to a vibrational mode and embedded in a surrounding environment. We…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
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…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
A simple model is constructed to describe dissociation of charge transfer excitons in bulk heterojunction solar cells, and its dependence on the physical parameters of the system. In bulk heterojunction organic photovoltaics (OPVs), exciton…
Understanding electron transfer in organic molecules is of great interest in quantum materials for light harvesting, energy conversion, and integration of molecules into solar cells. This, however, poses the challenge of designing specific…
A Redox Flow Battery (RFB) is one of the promising energy storage systems in power grid. An RFB has many advantages such as a quick response, a large capacity, and a scalability. Due to these advantages, an RFB can operate in mixed time…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…
Molecular structures with multiple donor, bridge, or acceptor units can display quantum interference effects that influence electron and energy transfer (ET and EnT) rates. Recent experiments found a 4- to 5-fold increase in ET rates for…
In this work we use a three-dimensional Pauli master equation to investigate the charge carrier mobility of a two-phase system, which can mimic donor-acceptor and amorphous- crystalline bulk heterojunctions. Our approach can be separated…
Charge transfer in a DNA duplex chain is studied by constructing a system with virtual electrodes connected at the ends of each DNA strand. The systeym is described by the tight-binding model and its transport is analyzed by the transfer…
The exciton dissociation and charge separation occurring on subpicosecond time scales following the photoexcitation are studied in a model donor/acceptor heterojunction using a fully quantum approach. Higher-than-LUMO acceptor orbitals…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
The H + D_2^+(v=0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different…
We simulate the long-range inter-complex electronic energy transfer in Photosystem II -- from the antenna complex, via a core complex, to the reaction center -- using a non-Markovian (ZOFE) quantum master equation description that allows us…
A conducting bridge of a single hydrogen molecule between Pt electrodes is formed in a break junction experiment. It has a conductance near the quantum unit, G_0 = 2e^2/h, carried by a single channel. Using point contact spectroscopy three…