Related papers: Inelastic Charge Transfer Dynamics in Donor-Bridge…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
We introduce a novel learning framework for accelerated Monte Carlo (MC) dose calculation termed Energy-Shifting. This approach leverages deep learning to synthesize highly complex polyenergetic dose distributions directly from simple…
Rate processes with dynamical disorder are investigated within a simple framework provided by unidirectional electron transfer (ET) with fluctuating transfer rate. The rate fluctuations are assumed to be described by a non-Markovian…
In this overview we provide a general introduction to metal-insulator transitions, with focus on specific mechanisms that can localize the electrons in absence of magnetic or charge ordering, and produce well defined quantum critical…
Intramolecular vibrational energy redistribution (IVR) impacts the dynamics of reactions in a profound way. Theoretical and experimental studies are increasingly indicating that accounting for the finite rate of energy flow is critical for…
We investigate electron transfer processes in donor-acceptor systems with a coupling of the electronic degrees of freedom to a common bosonic bath. The model allows to study many-particle effects and the influence of the local Coulomb…
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…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
The excitation of the spin degrees of freedom of an adsorbed atom by tunneling electrons is computed using a strong coupling theory. The excitation process is shown to be a sudden switch between the initial state determined by the…
Energy efficient information transmission may be relevant to biological sensory signal processing as well as to low power electronic devices. We explore its consequences in two different regimes. In an ``immediate'' regime, we argue that…
The thermoelectric transport through a molecular bridge is discussed, with an emphasis on the effects of inelastic processes of the transport electrons caused by the coupling to the vibrational modes of the molecule. In particular it is…
Bremsstrahlung emission in collisions between charged nuclei is equivalent to nuclear gamma decay between continuum states. The way the continuum spectrum can be treated is not unique, and efficiency and accuracy of cross section…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
Carbene-metal-amides (CMAs) are a promising family of donor-bridge-acceptor molecular charge-transfer emitters for organic light-emitting diodes (OLEDs). Here a universal approach is introduced to tune the energy of their charge-transfer…
We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…
Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…
We study a simple quantum mechanical symmetric donor-acceptor model for electron transfer (ET) with coupling to internal deformations. The model contains several basic properties found in biological ET in enzymes and photosynthetic centers;…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
We present a theory of non-equilibrium long range charge transfer between donor and acceptor centers in a model polymer mediated by magnetic exciton (Kondo) bound states. Our model produces electron tunneling lengths easily exceeding…
The interaction between molecular (atomic) electron(s) and the vacuum field of a reflective cavity generates a significant interest thanks to the rapid developments in nanophotonics. Such interaction which lies within the realm of cavity…