Ultrafast transient absorption spectra in the deep to near UV range (212-384 nm) were measured for the [Cu(II)(MeOH)(5)Cl](+) complexes in methanol following 255-nm excitation of the complex into the ligand-to-metal charge-transfer excited state. The electronically excited complex undergoes sub-200 fs radiationless decay, predominantly via back electron transfer, to the hot electronic ground st...

Pursuing our efforts on the development of accurate classical models to simulate radionuclides in complex environments (Réal et al., J. Phys. Chem. A 2010, 114, 15913; Trumm et al. J. Chem. Phys. 2012, 136, 044509), this article places a large emphasis on the discussion of the influence of models/parameters uncertainties on the computed structural, dynamical, and temporal properties. Two actini...

Abstrtct Chrge resonance interaction in naphthalene homomd heterodimer cations is studied by photodissociation spc'troscopy ofthe charge resonance and the local excitation transitions. The resonance interaction in naphthalene dimer cation is slightly weaker than that ofa benzene dimer cation because ofpartial overlapping ofthe respective aromatic rings. A local excitationband ofthe benzene cati...

In chlorophyll biosynthesis protochlorophyllide reductase (POR) catalyzes the light-driven reduction of protochlorophyllide (Pchlide) to chlorophyllide, providing a rare opportunity to trap and characterize catalytic intermediates at low temperatures. Moreover, the presence of a chlorophyll-like molecule allows the use of EPR, electron nuclear double resonance, and Stark spectroscopies, previou...

The electronic structure and optical absorption spectra of polymer APFO₃, [70]PCBM/APFO₃ and [60]PCBM/APFO₃, were studied with density functional theory (DFT), and the vertical excitation energies were calculated within the framework of the time-dependent DFT (TD-DFT). Visualized charge difference density analysis can be used to label the charge density redistribution for individual fullerene a...

A novel implementation of a charge based quantum computer is proposed. There is no charge transfer during calculation, therefore, uncontrollable entan-glement between qubits due to long-range Coulomb forces is suppressed. High-speed computation with 1ps per an operation looks as feasible. Almost all recent experimental realizations of quantum computation accomplished on several qubits and even ...

The encounter complex between photoexcited quinones Q* and various aromatic donors (ArH) is observed directly by time-resolved ps spectroscopy immediately before it undergoes electron transfer to the ion-radical pair [Q•-, ArH•+]. The encounter complex (EC) is spectrally characterized by distinctive (near IR) absorption bands, and its temporal evolution is established by quantitative kinetics a...

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The nature of electron transfer between the bound complex cytochrome c and cytochrome c peroxidase has been investigated. Experimental verification of the predicted charge-transfer band provides evidence of electron tunneling as the mechanism of transfer between these molecules in solution at room temperature. The measured transfer distance is congruent to 7 angstroms between heme edges, which ...