Related papers: Inelastic Charge Transfer Dynamics in Donor-Bridge…
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 study theoretically the noise-assisted quantum exciton (electron) transfer (ET) in bio-complexes consisting of a single-level electron donor and an acceptor which has a complicated internal structure, and is modeled by many electron…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
Fusion excitation function of $^{35}$Cl + $^{130}$Te system is measured in the energy range around the Coulomb barrier and analyzed in the framework of the coupled-channels approach. The role of projectile deformation, nuclear structure,…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
We present an analytical model for intermolecular Coulombic electron capture (ICEC) which includes the internal nuclear dynamics of the molecules involved. In ICEC, an electron attaches to an atom or molecule by transferring excess energy…
We develop a series of propensity rules for interpreting Inelastic Electron Tunneling (IET) spectra of single-molecule transport junctions. IETS has no selection rules, such as those seen in optical, infrared and Raman spectra, because IETS…
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…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We evaluate various analytical models for the electron-ion energy transfer and compare the results to data from molecular dynamics (MD) simulations. The models tested includes energy transfer via strong binary collisions, Landau-Spitzer…
Exploiting vibrational excitation for the dynamic control of material properties is an attractive goal with wide-ranging technological potential. Most metal-to-insulator transitions are mediated by few structural modes and are thus ideal…
We present a variational method to calculate the exchange interactions among donor clusters in a semiconductor. Such clusters are candidates for a so-called control-qubit architecture for quantum information, where the effective exchange…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
In this contribution we start by proving and generalizing a conjecture that has been established few decades ago, relating the value of the integral of the detachment/attachment density in two pictures - one accounting for…
The power conversion efficiency (PCE) of organic solar cells (OSCs) has been largely improved by the introduction of novel non-fullerene acceptors (NFAs). Further improvements in PCE require a more comprehensive understanding of the free…
We study the direct incoherent energy transfer from an immobile excited donor molecule to acceptor molecules, which are all attached to polymer chains, randomly arranged in a viscous solvent. The decay forms are found explicitly, in terms…
Numerous experimental and theoretical studies have established that intramolecular vibrational energy redistribution (IVR) in isolated molecules has a heirarchical tier structure. The tier structure implies strong correlations between the…
In nuclear fusion and fission, fluctuation and dissipation arise due to the coupling of collective degrees of freedom with internal excitations. Close to the barrier, both quantum, statistical and non-Markovian effects are expected to be…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling.…