相关论文: Generalized Holstein model for spin-dependent elec…
We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a…
The yield of chemical reactions involving intermediate radical pairs is influenced by magnetic fields well beyond the levels expected from energy considerations. This dependence can be traced back to the microscopic dynamics of electron…
We study the formation of spontaneous spin polarization in inhomogeneous electron systems with pair interaction localized in a small region that is not separated by a barrier from surrounding gas of non-interacting electrons. Such a system…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path…
Electron transfer organic reaction rates are considered employing the classic physical picture of Marcus wherein the heats of reaction are deposited as the energy of low frequency mechanical oscillations of reconfigured molecular positions.…
The emergence of the bipolaronic phase and the formation of the heavy-electron state in the anharmonic Holstein model are investigated using the dynamical mean-field theory in combination with the exact diagonalization method. For a weak…
An isospin and spin dependent form of the equation of state for nuclear matter is presented. This form is used for the description of nucleon interaction in a new dynamic model. Preliminary calculations show that the new approach makes…
A classical model of the hydrogen atom in a static electric field is studied, basing upon the work [ Hooker A. et al, {\it Phys. Rev. A}, 55 (1997) 4609 ]. In that work the electrons are supposed to move along Kepler orbits around the…
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,…
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to…
The time-dependent Schrodinger equation of a many particle spin system consisting of an electron in a quantum dot interacting with the spins of the nuclei (N) in the dot due to hyperfine interaction is solved exactly for a given arbitrary…
We have studied the reaction $ep \to ep \gamma$ in the kinematics corresponding to electron scattering at small angles and photon scattering at large angles, where proton bremsstrahlung dominates. The analysis is based on the direct…
The charge and spin response of a spin--polarized electron gas is investigated including terms beyond the random phase approximation. We evaluate the charge response, the longitudinal and transverse spin response, and the mixed spin--charge…
Recently, Pang et al reported a novel polarization transfer scheme applicable to three-spin systems, whereby a rotating-frame NMR analogue of the cross effect could transfer polarization between; e.g., two 13Cs and an 15N in a single…
In this paper we present results on the disordered Holstein-Double Exchange model, explicitly in three dimension and `metallic' densities, obtained by using a recently developed Monte Carlo approach. Following up on our earlier paper,…
The Radical Pair Mechanism is a canonical model for the magnetosensitivity of chemical reaction processes. The key ingredient of this model is the hyperfine interaction that induces a coherent mixing of singlet and triplet electron spin…
The stability of high vs. low spin states of transition metal complexes has been interpreted by ligand field theory, which is a perturbation theory of the electron-electron interaction. The present first principles calculation of a series…
It is shown that in a Holstein molecular chain placed in a strong longitudinal electric field some new types of excitations can arise. This excitations can transfer a charge over large distance (more than 1000 nucleotide pairs) along the…
Various regimes of a charge motion along a chain in a constant electric field are investigated. This motion is simulated on the basis of the Holstein model. Earlier studies demonstrate a possibility of a uniform motion of a charge in a…