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The challenge of predicting optical properties of biomolecules: what can we lea...
Castro, Alberto; Marques, Miguel A. L.; Varsano, Daniele; Sottile, Francesco; Rubio, Angelhttp://www.sciencedirect.com/science/article/B6X19-4V2X6RJ-3/2/1e93da040f6f28c5c62005f2523855af
Data: 2009
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Origem: Estudo Geral - Universidade de Coimbra
A TDDFT Study of the Excited States of DNA Bases and Their Assemblies
Varsano, Daniele; Felice, Rosa Di; Marques, Miguel A. L.; Rubio, AngelWe present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and experimental data and used to assess the accuracy of the method and the quality of the exchange-correlation functional. Our approach turns out to be a reliable tool to describe the...
Data: 2006
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Origem: Estudo Geral - Universidade de Coimbra
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