Related papers: Comparison of two models for bridge-assisted charg…
In the present work we propose that a one-dimensional quantum heterostructure composed of magnetic and non-magnetic atomic sites can be utilized as a spin filter for a wide range of applied bias voltage. A simple tight-binding framework is…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order…
We study a system with competing short- and global-range interactions in the framework of the Bose-Hubbard model. Using a mean-field approximation we obtain the phase diagram of the system and observe four different phases: a superfluid, a…
A two-state model Hamiltonian is proposed to model the coupling of twisting displacements to charge-transfer behavior in the ground and excited states of a general monomethine dye molecule. This coupling may be relevant to the molecular…
Non-fullerene acceptor (NFA) materials have posed new paradigms for the design of organic solar cells (OSC), whereby efficient carrier generation is obtained with small driving forces, in order to maximize the open-circuit voltage. In this…
The theory for electron transport in simple liquids developed by Cohen and Lekner is extended to simple liquid mixtures. The focus is on developing benchmark models for binary mixtures of hard-spheres, using the Percus-Yevick model to…
The present investigation deals with the dynamics of a two-degrees-of-freedom system which consists of a main linear oscillator and a strongly nonlinear absorber with small mass. The nonlinear oscillator has a softening hysteretic…
To understand how charge transport is affected by a background medium and vice versa we study a two-channel transport model which captures this interplay via a novel, effective fermion-boson coupling. By means of (dynamical) DMRG we prove…
The electronic structure of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene are studied using density functional theory. The snowflake…
We have studied the electron hopping in a two-CdSe quantum dot system linked by an azobenzene-derived light-switching molecule. This system can be considered as a prototype of a QD supercrystal. Following the computational strategies given…
We study the information transferring ability of a spin-1/2 XXZ Hamiltonian for two different modes of state transfer, namely, the well studied attaching scenario and the recently proposed measurement induced transport. The latter one has…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a…
We have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the additional electron to the base pairs,…
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…
We study the dynamics of the quantum phase distribution associated with the reduced density matrix of a system for a number of situations of practical importance, as the system evolves under the influence of its environment, interacting via…
Despite recent advances in population-based structural health monitoring (PBSHM), knowledge transfer between highly-disparate structures (i.e., heterogeneous populations) remains a challenge. The current work proposes that heterogeneous…
The theory is presented for resonance interaction between two atoms in an excited configuration: one atom, the "receptor" of information (i.e. energy), adsorbed on a phospholipid surface and the other atom, the "emitter" of information…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…