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Improta, Roberto, Barone, Vincenzo (2009) PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model. Journal of Molecular Structure: THEOCHEM, 914. 87-93 doi:10.1016/j.theochem.2009.02.021

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Reference TypeJournal (article/letter/editorial)
TitlePCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model
JournalJournal of Molecular Structure: THEOCHEM
AuthorsImprota, RobertoAuthor
Barone, VincenzoAuthor
Year2009 (November)Volume914
PublisherElsevier BV
DOIdoi:10.1016/j.theochem.2009.02.021Search in ResearchGate
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Mindat Ref. ID8802154Long-form Identifiermindat:1:5:8802154:6
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Full ReferenceImprota, Roberto, Barone, Vincenzo (2009) PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model. Journal of Molecular Structure: THEOCHEM, 914. 87-93 doi:10.1016/j.theochem.2009.02.021
Plain TextImprota, Roberto, Barone, Vincenzo (2009) PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model. Journal of Molecular Structure: THEOCHEM, 914. 87-93 doi:10.1016/j.theochem.2009.02.021
In(n.d.) Journal of Molecular Structure: THEOCHEM Vol. 914. Elsevier BV

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Improta, Roberto, Ferrante, Camilla, Bozio, Renato, Barone, Vincenzo (2009) The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study. Physical Chemistry Chemical Physics, 11 (22). 4664pp. doi:10.1039/b902521a
Santoro, Fabrizio, Barone, Vincenzo, Lami, Alessandro, Improta, Roberto (2010) The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study. Physical Chemistry Chemical Physics, 12 (19). 4934pp. doi:10.1039/b925108a
Improta, Roberto, Barone, Vincenzo (2004) Absorption and Fluorescence Spectra of Uracil in the Gas Phase and in Aqueous Solution:  A TD-DFT Quantum Mechanical Study. Journal Of The American Chemical Society, 126 (44) 14320-14321 doi:10.1021/ja0460561
Santoro, F., Barone, V., Improta, R. (2009) Excited States Decay of the A−T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-methyl-thymine)2Stacked Tetramer. Journal Of The American Chemical Society, 131 (42) 15232-15245 doi:10.1021/ja904777h
Santoro, Fabrizio, Barone, Vincenzo, Improta, Roberto (2008) Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case. Journal of Computational Chemistry, 29 (6). 957-964 doi:10.1002/jcc.20853
Mercier, Yannick, Santoro, Fabrizio, Reguero, Mar, Improta, Roberto (2008) The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water. The Journal of Physical Chemistry B, 112 (35). 10769-10772 doi:10.1021/jp804785p
Improta, Roberto (2008) The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution. Physical Chemistry Chemical Physics, 10 (19). 2656pp. doi:10.1039/b718562f
Gustavsson, Thomas, Bányász, Ákos, Lazzarotto, Elodie, Markovitsi, Dimitra, Scalmani, Giovanni, Frisch, Michael J., Barone, Vincenzo, Improta, Roberto (2006) Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution:  A Combined Experimental and Computational Study of 11 Uracil Derivatives. Journal Of The American Chemical Society, 128 (2) 607-619 doi:10.1021/ja056181s
Perpète, Eric A., Jacquemin, Denis (2009) TD-DFT benchmark for indigoïd dyes. Journal of Molecular Structure: THEOCHEM, 914. 100-105 doi:10.1016/j.theochem.2009.02.020
Improta, Roberto, Santoro, Fabrizio, Barone, Vincenzo, Lami, Alessandro (2009) Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case†. The Journal of Physical Chemistry A, 113 (52). 15346-15354 doi:10.1021/jp906278t
Santoro, Fabrizio, Barone, Vincenzo, Gustavsson, Thomas, Improta, Roberto (2006) Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases:  A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water. Journal Of The American Chemical Society, 128 (50) 16312-16322 doi:10.1021/ja0657861
 
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