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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/303
Title: Raman spectra of aqueous uracil stacked dimer: First principle molecular dynamics simulation
Authors: Milovanović, Branislav 
Petković, Milena 
Etinski, Mihajlo 
Keywords: Aggregation;Density functional theory;Nucleobases
Issue Date: 1-Dec-2018
Journal: Chemical Physics Letters
Abstract: 
Raman spectra of aqueous uracil stacked dimer have been studied by employing density functional theory based molecular dynamics simulation together with the maximally localized Wannier functions. The unpolarized spectra are in a reasonable good agreement with the available experimental spectrum. The discrepancies are attributed to the used density functional approximation. Static quantum chemical calculations reveal that the coupling of the carbonyl stretching modes is significantly weaker than the one of the amide modes. The noncoincidence effect of the ring breathing mode is explained in terms of repulsive steric interactions.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/303
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2018.10.015
Appears in Collections:Journal Article

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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry