Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in their computational modeling, due to its unprecedented balance between accuracy and efficiency. However, although exact in principle, in practise approximations ...

Using a tight-binding model of charge transport in systems with static and dynamic disorder, we present a theoretical study of the positive charge transfer in molecular assemblies that involve a hole donor and an acceptor connected by fluorene and phenyl bridges. Two parameters that determine the rate of charge transfer within the proposed model are the charge transfer integral between neighbor...

The inclusion of a charge injection structure on a charge coupled device (CCD) allows for the mitigation of charge transfer losses caused by radiation induced charge trapping defects. Any traps present in the pixels of the CCD are filled by the injected charge as it is swept through the device improving the charge transfer efficiency in the subsequent acquired images. To date, a number of CCD t...

The mechanism for the dual emission of 2-(4'-N,N-dimethylaminophenyl)imidazo[4,5-c]pyridine (DMAPIP-c) in protic solvents was investigated by synthesizing and studying its analogues. Theoretical calculations were carried out to corroborate the experimental findings. The deprotonation studies suggest that the enhancement in the TICT emission of anionic forms of DMAPIP-c is limited to a protic en...

Background: Toluene dioxygenase reductase converts the redox equivalents of NADH under oxic conditions. Results: Reduced reductase forms a stable complex with NAD that shows slower electron transfer to dioxygen. Conclusions: Charge-transfer complex formation regulates the reactivity of the reductase. Significance: Charge-transfer complexes between flavins and nicotinamides are abundant and like...

This contribution describes molecular dynamics, semi-empirical and ab-initio studies of the primary photo-induced electron transfer reaction in DNA photolyase. DNA photolyases are FADH(-)-containing proteins that repair UV-damaged DNA by photo-induced electron transfer. A DNA photolyase recognizes and binds to cyclobutatne pyrimidine dimer lesions of DNA. The protein repairs a bound lesion by t...

Photoinduced electron transfer plays key roles in many areas of chemistry. Superexchange is an effective model to rationalize photoinduced electron transfer, particularly when molecular bridges between donor and acceptor subunits are present. In this tutorial review we discuss, within a superexchange framework, the complex role played by the bridge, with an emphasis on differences between therm...

This paper describes the fabrication and characterization of ionic electrets-materials that bear a long-lived electrostatic charge because of an imbalance between the number of cationic and anionic charges in the material. Crosslinked polystyrene microspheres that contain covalently bound ions and mobile counterions transfer some of their mobile ions in air, in the absence of bulk liquid, to an...

The photo-induced charge transfer in four series of Prussian blue (PB) analogues was studied from photoacoustic spectra. In cobalticyanides the observed signals were assigned to a metal-to-ligand charge transfer, which appears as a shoulder below 450 nm, and to d-d transitions for Co(II), Ni(II) and Cu(II) complex salts. No evidence of metal-to-metal charge transfer was observed for this series...