Related papers: Time-dependent electron transfer and energy dissip…
The theory of energy transfer dynamics of a pair of donor and acceptor molecules located in the plasmonic hot spots is developed by means of the master equation approach and the electromagnetic Green's tensor technique. A nonlocal effect…
We use Magnetospheric Multiscale (MMS) mission data to investigate electron-scale energy transfer due to lower hybrid drift waves during magnetopause reconnection. We analyze waves observed in an electron-scale plasma mixing layer at the…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
In this paper, we address the role of electron-electron interactions on the velocities of spin and charge transport in one-dimensional systems typified by conjugated polymers. We employ the Hubbard model to model electron-electron…
We report on the theoretical description of secondary electron emission due to resonant charge transfer occurring during the collision of metastable nitrogen molecules with dielectric surfaces. The emission is described as a two step…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Nonequilibrium charge transport through a trimer molecular transistor composed of three quantum dots arranged in a triangular geometry, which is placed on a substrate, has been studied in the presence of electron electron and electron…
A theory of transverse electron transport coupled with heat transfer in semiconductor thin films is developed conceptually modeling structures of modern electronics. The transverse currents generate Joule heat with positive feedback through…
We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic…
Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a…
Diffusional dynamics of the donor-acceptor distance in electron-transfer reactions are responsible for the appearance of a new time scale of diffusion over the distance of falloff of electronic tunneling. The distance dynamics compete with…
We study the collective electronic excitations in metallic single- and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers…
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…
We present an EOM-CCSD based QM/MM study on the electron attachment process to cytosine, solvated in water. The microhydration studies cannot capture the effect of bulk water environment on the electron attachment process and one need to…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single \textit{para}-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS$_2$ nanoflake, is investigated theoretically. % The electronic…
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different…
The impulsive phase of a solar flare is known to generate strong turbulence and to transfer magnetic energy into accelerated electrons. Recognizing the importance of angular diffusion on the dynamics of the accelerated electrons, we extend…
We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…