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Artificial Molecular Devices and Machines Driven by Light
Light-induced processes are at the basis of fundamental natural phenomena as well as of a variety of applications. Since the functions that can arise from the interaction between light and matter depe...
Light-induced processes are at the basis of fundamental natural phenomena as well as of a variety of applications. Since the functions that can arise from the interaction between light and matter depe...
Agile Modelling of Cellular Signalling
We illustrate with a simple example how using a rule-based approach to the modelling of cellular signalling allows for quickly putting together models (ease of expression), and quickly modifying them ...
We illustrate with a simple example how using a rule-based approach to the modelling of cellular signalling allows for quickly putting together models (ease of expression), and quickly modifying them ...
Vertical Singlet Excitations on Adenine Dimer: A Time Dependent Density Functional Study
AIP Conf. Proc. -- December 26, 2007 -- Volume 963, pp. 607-610
COMPUTATION IN MODERN SCIENCE AND ENGINEERING: Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 2, PARTS A and B;
doi:10.1063/1.2836155
Issue Date: 26 December 2007
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The condense phase, excited state dynamics of the adenylyl(3![[prime]](http://scitation.aip.org/stockgif3/prime-script.gif)
5)adenine (ApA) dinucleotide has been previously studied using transient absorption spectroscopy with femtosecond time resolution (Crespo-Hernández et al. Chem. Rev. 104, 1977–2019 (2004)). An ultrafast and a long-lived component were observed with time constants of <1 ps and 60±16 ps, respectively. Comparison of the time constants measured for the dinucleotide with that for the adenine nucleotide suggested that the fast component observed in ApA could be assigned to monomer dynamics. The long-lived component observed in ApA was assigned to an excimer state that originates from a fraction of base stacked conformations present at the time of excitation. In this contribution, supermolecule calculations using the time dependent implementation of density functional theory is used to provide more insights on the origin of the initial Franck-Condon excitations. Monomer-like, localized excitations are observed for conformations having negligible base stacking interactions, whereas delocalized excitations are predicted for conformations with significant vertical base-base overlap.
©2007 American Institute of Physics
5)adenine (ApA) dinucleotide has been previously studied using transient absorption spectroscopy with femtosecond time resolution (Crespo-Hernández et al. Chem. Rev. 104, 1977–2019 (2004)). An ultrafast and a long-lived component were observed with time constants of <1 ps and 60±16 ps, respectively. Comparison of the time constants measured for the dinucleotide with that for the adenine nucleotide suggested that the fast component observed in ApA could be assigned to monomer dynamics. The long-lived component observed in ApA was assigned to an excimer state that originates from a fraction of base stacked conformations present at the time of excitation. In this contribution, supermolecule calculations using the time dependent implementation of density functional theory is used to provide more insights on the origin of the initial Franck-Condon excitations. Monomer-like, localized excitations are observed for conformations having negligible base stacking interactions, whereas delocalized excitations are predicted for conformations with significant vertical base-base overlap.
©2007 American Institute of Physics
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