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We employ Real-Time Time-Dependent Density Functional Theory to study hole oscillations within a B-DNA monomer (one base pair) or dimer (two base pairs). Placing the hole initially at any of the bases which make up a base pair, results in THz oscillations, albeit of negligible amplitude. Placing the hole initially at any of the base pairs which make up a dimer is more interesting: For dimers made of identical monomers, we predict oscillations with frequencies in the range $f approx$ 20-80 THz, with a maximum transfer percentage close to 1. For dimers made of different monomers, $f approx$ 80-400 THz, but with very small or small maximum transfer percentage. We compare our results with those obtained recently via our Tight-Binding approaches and find that they are in good agreement.
The interaction of heavy charged particles with DNA is of interest for several areas, from hadrontherapy to aero-space industry. In this paper, a TD-DFT study on the interaction of a 4 keV proton with an isolated DNA base pair was carried out. Ehrenf
A necessary first step in the development of technologies such as artificial photosynthesis is understanding the photoexcitation process within the basic building blocks of naturally-occurring light harvesting complexes (LHCs). The most important of
Low-lying excited states for indeno[1,2-b]fluorene homo dimers with or without benzene spacers are calculated using the Density Matrix Renormalization group (DMRG) approach within Pariser-Parr-Pople (PPP) model Hamiltonian. DMRG calculations suggest
We consider a monomer-dimer system with a strong attractive dimer-dimer interaction that favors alignment. In 1979, Heilmann and Lieb conjectured that this model should exhibit a nematic liquid crystal phase, in which the dimers are mostly aligned, b
Ion beam therapy is one of the most progressive methods in cancer treatment. Studies of the water radiolysis process show that the most long-living species that occur in the medium of a biological cell under the action of ionizing irradiation are hyd