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UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (56 visite)

Improta R

Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.

Tipo di articolo: Book Chapter,

Impact factor: 0

Impact factor a 5 anni: 0


Parole chiave: Medium-Large, Emission Spectra, Pcm Td-Dft Methods, Uv-Vis Absorption,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84865507329&partnerID=40&md5=e989a5147fac5f0486630d87a30b984e

Non disponibile.
*** IBB - CNR ***

CNR-Consiglio Nazionale delle Ricerche, Istituto Biostrutturee Bioimmagini, Via Mezzocannone 16I, I80134 Naples, Italy
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* A virulence factor encoded by a polydnavirus confers tolerance to transgenic tobacco plants against lepidopteran larvae, by impairing nutrient absorption (101 visite)
Di Lelio I, Caccia S, Coppola M, Buonanno M, Di Prisco G, Varricchio P, Franzetti E, Corrado G, Monti SM, Rao R, Casartelli M, Pennacchio F
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2014 Dec 1; 9(12): N/D-N/D.
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* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (29 visite)
Improta R, Ferrer FJ, Stendardo E, Santoro F
Chemphyschem (ISSN: 1439-7641electronic, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
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* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (137 visite)
Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
Comput Theor Chem Elsevier (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
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Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (31 visite)
Zhang Y, Improta R, Kohler B
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2014 Jan 28; 16(4): 1487-1499.
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* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (73 visite)
Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.
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* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (82 visite)
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
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* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (65 visite)
Stendardo E, Avila FJA, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (62 visite)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
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* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (67 visite)
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
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* Absorption flattening as one cause of distortion of circular dichroism spectra of Δ-RuPhen3·H2TPPS complex (94 visite)
Castiglioni E, Abbate S, Longhi G, Gangemi R, Lauceri R, Purrello R
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
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* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (68 visite)
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (72 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (140 visite)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
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19 Records (18 escludendo Abstract e Conferenze).
Impact factor totale: 91.581 (88.347 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 95.632 (91.93 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Medium-Large" OR [btitle] "Emission Spectra" OR [btitle] "Pcm Td-Dft Methods" OR [btitle] "Uv-Vis Absorption" OR [btitle] "Absorption") AND NOT [id] = 12537)







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