Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (479 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.
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Paper type: Journal Article,
Impact factor: 4.449, 5-year impact factor: 4.273
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84928476420&partnerID=40&md5=c1318067c44f8f568811e51d335d27c4
Keywords: Not available.
Affiliations:
*** IBB - CNR ***
Université de Pau et des Pays de l'Adour UMR5254, IPREM, Equipe Chimie-Physique Hélioparc, 2 av. Président Angot, Pau Cedex 09, France
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR), Via Mezzocannone 16, Napoli, Italy
References:
Not available.
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 4.449, 5-year impact factor: 4.273
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84928476420&partnerID=40&md5=c1318067c44f8f568811e51d335d27c4
Keywords: Not available.
Affiliations:
*** IBB - CNR ***
Université de Pau et des Pays de l'Adour UMR5254, IPREM, Equipe Chimie-Physique Hélioparc, 2 av. Président Angot, Pau Cedex 09, France
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR), Via Mezzocannone 16, Napoli, Italy
References:
Not available.
Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study
We report a study of intramolecular vibrational distribution (IVR) occurring in the electronic ground state of uracil (S0 ) in the gas phase, following photoexcitation in the lowest energy bright excited state (Sπ) and decay through the ethylene-like Sπ/S0 Conical Intersection (CI-0π). To this aim we have performed 20 independent ab initio molecular dynamics simulations starting from CI-0π (ten of them with 1 eV kinetic energy randomly distributed over the different molecular degrees of freedom) and 10 starting from the ground state minimum (Franck-Condon, FC, point), with the excess kinetic energy equal to the energy gap between CI-0π and the FC point. The simulations, exploiting PBE0/6-31G(d) calculations, were performed over an overall period of 10 ps. A thorough statistical analysis of the variation of the geometrical parameters of uracil during the simulation time and of the distribution of the kinetic energy among the different vibrational degrees of freedom provides a consistent picture of the IVR process. In the first 0-200 fs the structural dynamics involve mainly the recovery of the average planarity. In the 200-600 fs time range, a substantial activation of CO and NH degrees of freedom is observed. After 500-600 fs most of the geometrical parameters reach average values similar to those found after 10 ps, though the system cannot be considered to be in equilibrium yet. © 2015 the Owner Societies.
We report a study of intramolecular vibrational distribution (IVR) occurring in the electronic ground state of uracil (S
Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study
No results. |
Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study
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* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (280 views)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
View Export to BibTeX Export to EndNote
Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (635 views)
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Impact Factor: 2.883
View Export to BibTeX Export to EndNote
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Impact Factor: 9.674
View Export to BibTeX Export to EndNote
Zhang Y, Improta R, Kohler B
Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (341 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Jan 28; 16(4): 1487-1499.
Impact Factor: 4.493
View Export to BibTeX Export to EndNote
Avitabile C, Capparelli R, Rigano MM, Fulgione A, Barone A, Pedone C, Romanelli A
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Impact Factor: 1.862
View Export to BibTeX Export to EndNote
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* From perpetual haemosiderinuria to possible iron overload: iron redistribution in paroxysmal nocturnal haemoglobinuria patients on eculizumab by magnetic resonance imaging (422 views)
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Impact Factor: 4.942
View Export to BibTeX Export to EndNote
Stendardo E, Avila FJA, Santoro F, Improta R
* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (782 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
View Export to BibTeX Export to EndNote
Grasso GI, Arena G, Bellia F, Maccarrone G, Parrinello M, Pietropaolo A, Vecchio G, Rizzarelli E
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Impact Factor: 5.925
View Export to BibTeX Export to EndNote
Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (974 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
View Export to BibTeX Export to EndNote
Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (641 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (404 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (315 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (339 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
View Export to BibTeX Export to EndNote
Pace L, Perrone-Filardi P, Mainenti PP, Cuocolo A, Vezzuto P, Prastaro M, Varrone A, De Luca G, Soricelli A, Betocchi S, Chiariello M, Salvatore M
Identification of viable myocardium in patients with chronic coronary artery disease using rest-redistribution thallium-201 tomography: Optimal image analysis (539 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1998 Nov; 39(11): 1869-1874.
Impact Factor: 3.064
View Export to BibTeX Export to EndNote
Petretta M, Cuocolo A, Nicolai E, Acampa W, Salvatore M, Bonaduce D
Combined assessment of left ventricular function and rest-redistribution regional myocardial thallium-201 activity for prognostic evaluation of patients with chronic coronary artery disease and left ventricular dysfunction (617 views)
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 1998 Jul; 5(4): 378-386.
Impact Factor: 1.336
View Export to BibTeX Export to EndNote
Pace L, Perrone-Filardi P, Mainenti PP, Prastaro M, Vezzuto P, Varrone A, Crisci T, Cuocolo A, Dellegrottaglie S, Piscione F, Chiariello M, Salvatore M
Combined evaluation of rest-redistribution thallium-201 tomography and low-dose dobutamine echocardiography enhances the identification of viable myocardium in patients with chronic coronary artery disease (505 views)
Eur J Nucl Med (ISSN: 0340-6997, 1619-7070, 1619-7089), 1998 Jul; 25(7): 744-750.
Impact Factor: 2.564
View Export to BibTeX Export to EndNote
Pace L, Perrone-Filardi P, Mainenti PP, Prastaro M, Cuocolo A, Varrone A, Vezzuto P, Crisci T, Soricelli A, Piscione F, Chiariello M, Salvatore M
Effects of myocardial revascularization on regional thallium-201 uptake and systolic function in regions with reverse redistribution on tomographic thallium-201 imaging at rest in patients with chronic coronary artery disease (319 views)
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 1998 Mar; 5(2): 153-160.
Impact Factor: 1.336
View Export to BibTeX Export to EndNote
Pace L, PerroneFilardi P, Prastaro M, Cuocolo A, Discepolo A, Mainenti PP, Vezzuto P, Soricelli A, Piscione F, Chiariello M, Salvatore M
Identification of viable myocardium by rest-redistribution SPET: Effect of different treshold (249 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1997 May; 38(5): N/D-N/D.
Impact Factor: 3.491
View Export to BibTeX Export to EndNote
Petretta M, Cuocolo A, Bonaduce D, Nicolai E, Cardei S, Berardino S, Ianniciello A, Apicella C, Bianchi V, Salvatore M
Incremental prognostic value of thallium reinjection after stress- redistribution imaging in patients with previous myocardial infarction and left ventricular dysfunction (406 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1997 Feb; 38(2): 195-200.
Impact Factor: 3.491
View Export to BibTeX Export to EndNote
Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (537 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
Impact Factor: 2.425
View Export to BibTeX Export to EndNote
Tabbì G, Driessen WL, Reedijk J, Bonomo RP, Veldman N, Spek AL
High Superoxide Dismutase Activity Of A Novel, Intramolecularly Imidazolato-Bridged Asymmetric Dicopper(ii) Species; Design, Synthesis, Structure And Magnetism Of Cu(ii) Complexes With A Mixed Pyrazole-Imidazole Donor Set (428 views)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 1997; 36(6): 1168-1175.
Impact Factor: 2.736
View Export to BibTeX Export to EndNote
Pace L, Perrone-Filardi P, Prastaro M, Cuocolo A, Discepolo A, Mainenti PP, Vezzuto P, Soricelli A, Piscione F, Chiariello M, Salvatore M
Identification of viable myocardium by rest-redistribution SPET: Effect of different threshold (266 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1997; 38(5SUPPL.): N/D-N/D.
Impact Factor: 3.491
View Export to BibTeX Export to EndNote
Marcassa C, Galli M, Cuocolo A, Scappellato F, Maurea S, Salvatore M
Rest-redistribution thallium-201 and rest technetium-99m-sestamibi SPECT in patients with stable coronary artery disease and ventricular dysfunction (353 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1997; 38(3): 419-424.
Impact Factor: 3.491
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Lombardi A, Saviano M, Nastri F, Maglio O, Mazzeo M, Pedone C, Isernia C, Pavone V
Unusual conformational preferences of β-alanine containing cyclic peptides. VII (524 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1996 Jun; 38(6): 683-691.
Impact Factor: 2.425
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Maurea S, Cuocolo A, Soricelli A, Castelli L, Squame F, Imbriaco M, De Luca N, Trimarco B, Salvatore M
MYOCARDIAL VIABILITY INDEX IN CHRONIC CORONARY-ARTERY DISEASE - TECHNETIUM-99M-METHOXY ISOBUTYL ISONITRILE REDISTRIBUTION (341 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1995 Nov; 36(11): 1953-1960.
Impact Factor: 3.491
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PACE L, CUOCOLO A, MARZULLO P, NICOLAI E, GIMELLI A, DELUCA N, RICCIARDELLI B, SALVATORE M
REVERSE REDISTRIBUTION IN RESTING TL-201 MYOCARDIAL SCINTIGRAPHY IN CHRONIC CORONARY-ARTERY DISEASE - AN INDEX OF MYOCARDIAL VIABILITY (307 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1995 Nov; 36(11): N/D-N/D.
Impact Factor: 3.491
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Pace L, Cuocolo A, Nicolai E, Imbriaco M, Maurea S, Nappi A, Ricciardelli B, Salvatore M
REVERSE REDISTRIBUTION IN TL-201 STRESS-REDISTRIBUTION MYOCARDIAL SCINTIGRAPHY - EFFECT OF REST REINJECTION (311 views)
Clin Nucl Med (ISSN: 0363-9762, 1536-0229, 1536-0229electronic), 1994 Nov; 19(11): 956-961.
Impact Factor: 0.34
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Maurea S, Cuocolo A, Pace L, Nicolai E, Nappi A, Imbriaco M, Trimarco B, Salvatore M
Left ventricular dysfunction in coronary artery disease: Comparison between rest-redistribution thallium 201 and resting technetium 99m methoxyisobutyl isonitrile cardiac imaging (344 views)
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 1994 Jan; 1(1): 65-71.
Impact Factor: 1.878
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Cuocolo A, Maurea S, Pace L, Nicolai E, Nappi A, Imbriaco M, Trimarco B, Salvatore M
Resting technetium-99m methoxyisobutylisonitrile cardiac imaging in chronic coronary artery disease: comparison with rest-redistribution thallium-201 scintigraphy (406 views)
Eur J Nucl Med (ISSN: 0340-6997, 1619-7070, 1619-7089), 1993 Dec; 20(12): 1186-1192.
Impact Factor: 2.692
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Pace L, Cuocolo A, Maurea S, Nicolai E, Imbriaco M, Nappi A, Morisco C, Chiariello M, Trimarco B, Salvatore M
Reverse redistribution in resting thallium-201 myocardial scintigraphy in patients with coronary artery disease: Relation to coronary anatomy and ventricular function (365 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1993 Oct; 34(10): 1688-1692.
Impact Factor: 3.491
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Maurea S, Cuocolo A, Pace L, Nicolai E, Nappi A, Imbriaco M, Morisco C, Chiariello M, Trimarco B, Salvatore M
Rest-injected thallium-201 redistribution and resting technetium-99m methoxyisobutylisonitrile uptake in coronary artery disease: relation to the severity of coronary artery stenosis (350 views)
Eur J Nucl Med (ISSN: 0340-6997, 1619-7070, 1619-7089), 1993 Jun; 20(6): 502-510.
Impact Factor: 2.692
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31 Records (25 excluding Abstracts).
Total impact factor: 118.484 (98.774 excluding Abstracts).
Total 5 year impact factor: 170.089 (144.889 excluding Abstracts).
Total impact factor: 118.484 (98.774 excluding Abstracts).
Total 5 year impact factor: 170.089 (144.889 excluding Abstracts).
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