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Cover Image, Volume 117, Issue 13
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25260
Subject(s) - nucleobase , cover (algebra) , computer science , solvation , implicit solvation , base pair , chemistry , theoretical computer science , molecule , dna , organic chemistry , mechanical engineering , biochemistry , engineering
Fluorescent nucleobase analogues are used as model compounds in nucleic acid research. In article e25377, Laibin Zhang and colleagues investigate the excited state properties of isomorphic emissive RNA nucleobase analogues by means of Time‐Dependent Density Functional Theory (TD‐DFT) methods. A combination of explicit hydration and continuum solvation model is found to be appropriate to accurately reproduce the photo physical properties of these bases. TD‐DFT also provides insight on the influences brought by themicroenvironment including linking to ribose, base pairing and further hydration of base pairs. (DOI: 10.1002/qua.25377 ).