Unified model for the ultrafast decay of pyrimidine nucleobases

Article Abstract:

The high-level CASPT2//CASSCF quantum chemical techniques and ANO-type basis sets are applied to analyze the low-lying singlet states of the three pyrimidine DNA and RNA nucleobases uracil, thymine and cytosine. The analysis attempts to present a single view to elucidate the main photochemical events in the three systems after light irradiation, such as the measured ultrafast sub-picosecond decay and the origin of the low quantum yield fluorescence.

Cyclic Crude and Intermediate Manufacturing, Ethylene, Pyrimidines, Report, Uracil

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The nature of the adsorption of nucleobases on the gold [111] surface

Article Abstract:

The density functional theory and post-Hartee-Fock approximations are performed to examine the nature of nucleobases like adenine, thymine, cytosine, and guanine, adsorption on gold [111] surface. It is shown that the interaction of the nucleobases with gold surface is strongly transformed by base-base interactions and reaches a maximum when a full monolayer is formed.

Density functionals, Density functional theory

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Adsorption of water in finite length carbon slit pore: comparison between computer simulation and experiment

Article Abstract:

The article studies the adsorption of water in finite length carbon slit pore obtained by different computer simulations and experiments. The results for the heterogeneous pore with center topology are found to be similar.

Water, Carbon, Monte Carlo method, Monte Carlo methods, Properties

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