Exploring charge and energy transport in donor-bridge-acceptor systems is an important research field which is essential for the fundamental knowledge necessary to develop future applications. These studies help creating valuable knowledge to respond to today's challenges to develop functionalized molecular systems for artificial photosynthesis, photovoltaics or molecular scale electronics. Thi...

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematic...

We report the measured total charge-transfer (electron-capture) cross sections for the ground state + 2 O (X Πg) ions with H2 and O2 molecular gases in the collision energy range between 0.50 and 2 keV. The time-of-flight technique has been used to measure the fast neutral products from + 2 O charge transfer reactions. The analyzed process has cross sections that continue to increase slowly, as...

We report the results of extensive numerical simulations and theoretical calculations of electronic transitions in the reaction center of Rhodobacter sphaeroides photosynthetic bacterium. The energetics and kinetics of five electronic transitions related to the kinetic scheme of primary charge separation have been analyzed and compared to experimental observations. Nonergodic formulation of the...

The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials using different energy functionals or the electron density from second-order perturbation theory. The authors calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are c...

It is clearly emerging from the work of various laboratories that membrane-bound electron transfer chains are anisotropically arranged along an axis perpendicular to the plane of the membrane (1-6). Anisotropic organization of redox chains, composed of hydrogen and electron carriers can lead, as proposed by Lundegardh (7), to generation of transmembrane electrical fields and proton gradients if...

A straightforward synthesis toward two conjugated alternating copolymers consisting of 2,7-linked carbazole donor (2,7-Cz) and ladderized pentaphenylene with diketone bridge (LPPK) acceptor chromophores is reported: the copolymers differ by the repeat unit ratio between the 2,7-Cz and LPPK units within the backbone; energy and charge transfer properties and supramolecular organizations of donor...

The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for large-scale simulations. A two-state model is explored. The main features of the model are: (1) explicit decomposition of the total system electron density is inv...