The reactions: H + B, B = adenine, cytosine, thymine and uracil, at ELab = 80 keV, relevant in proton cancer therapy, are investigated with the simplest-level electron nuclear dynamics (SLEND) and SLEND/KohnSham-density-functional-theory (SLEND/KSDFT) methods. These time-dependent, direct, and non-adiabatic methods utilize nuclear classical mechanics and electronic single-determinantal wavefunc...

We theoretically studied the electronic and electrical properties of metallic and semiconducting peapods with encapsulated C60 (C60@CNT) as a function of the carbon nanotube (CNT) diameter. For exothermic peapods (CNT diameter > 11.8 Å), only minor changes, ascribed to a small structural deformation of the nanotube walls, were observed. These include a small electron charge transfer (less than ...

We report the results of time-resolved electron paramagnetic resonance (TREPR) studies of photoinduced charge separation in different supramolecular donor-acceptor systems dissolved in oriented liquid crystals (LC). Three systems are discussed: 1) covalently linked donor-spacer-acceptor systems (DsA); 2) donor-acceptor systems linked by hydrogen bonds; and 3) a zwitterionic system in which the ...

Electron-transfer (ET) reactions are key steps in a diverse array of biological transformations ranging from photosynthesis to aerobic respiration. A powerful theoretical formalism has been developed that describes ET rates in terms of two parameters: the nuclear reorganization energy (lambda) and the electronic-coupling strength (HAB). Studies of ET reactions in ruthenium-modified proteins hav...

In most of the oxidation—reduction reactions involving net electron transfer which have been studied, the experimental results yield only second order rates, and thus reflect the barrier to bringing reactants together as well as that for the electron transfer act itself. Recent advances in synthetic procedures make it possible to measure as an intramolecular or first order process, net electron...

Photosynthesis converts solar energy to chemical energy using chlorophylls (Chls). In a late stage of biosynthesis of Chls, dark-operative protochlorophyllide (Pchlide) oxidoreductase (DPOR), a nitrogenase-like enzyme, reduces the C17 = C18 double bond of Pchlide and drastically changes the spectral properties suitable for photosynthesis forming the parental chlorin ring for Chl a. We previousl...