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 Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (88 visite) J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102. Tipo di articolo: Abstract, Conference, Impact factor: 3.044, Impact factor a 5 anni: 3.043 Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34248394318&partnerID=40&md5=3c7d61abcc664e6a87467957774adc61 Parole chiave: Absorption Spectra, Computation Theory, Cyclohexane, Density Functional Theory, Electronic States, Spectrum Analyzers, Duschinsky Rotation, Gas Phase, Optical Spectra, Phosphorescence Spectrum, Thermal Excitation, Vibration Analysis, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Stilbene Derivative, Unclassified Drug, Article, Chemical Model, Chemical Structure, Chemistry, Computer Simulation, Conformation, Methodology, Phase Transition, Solution And Solubility, Spectroscopy, Temperature, Heterocyclic Compounds With 4 Or More Rings, Molecular, Molecular Conformation, Spectrum Analysis, Affiliazioni: *** IBB - CNR *** Istituto per i Processi Chimico-Fisici-CNR, Area della Ricerca del CNR, Via Moruzzi 1, I-56124 Pisa, Italy Dipartimento di Chimica, INSTM, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, I-80134 Napoli, Italy Riferimenti: Andersson, K., Malmqvist, P.A., Roos, B.O., (1992) J. Chem. Phys., 96, p. 1218. , 0021-9606 10.1063/1.46220 Noojen, M., Bartlett, R.J., (1997) J. Chem. Phys., 106, p. 6441 Koch, W., Holthausen, M.C., (2001) A Chemist's Guide to Density Functional Theory, , 2nd ed. (Wiley-VCH, Weinheim Marques, M.A.L., Gross, E.K.U., (2004) Annu. Rev. Phys. Chem., 55, p. 427 Yawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425. , 0021-9606 10.1063/1.1688752 Kamiya, M., Sekino, H., Tsuneda, T., Hirao, K., (2005) J. Chem. Phys., 122, p. 234111 Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev. (Washington, D.C.), 105, p. 2999 Improta, R., Barone, V., (2004) Chem. Rev. (Washington, D.C.), 104, p. 1231. , 0009-2665 10.1021/cr960085f Rega, N., Cossi, M., Barone, V., (1997) J. Am. Chem. Soc., 119, p. 12962. , 0002-7863 10.1021/ja971838y Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509 Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys., 41, p. 3453 Doktorov, E.V., Malkin, I.A., Man'Ko, V.I., (1977) J. Mol. Spectrosc., 64, p. 302 Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, p. 1303 Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233 Weber, J., Hohlneicher, G., (2003) Mol. Phys., 101, p. 2125 Borrelli, R., Peluso, A., (2003) J. Chem. Phys., 119, p. 8437 Berger, R., Klessinger, M., (1997) J. Comput. Chem., 18, p. 1312 Berger, R., Fischer, C., Klessinger, M., (1998) J. Phys. Chem. A, 102, p. 7157 Dierksen, M., Grimme, S., (2004) J. Chem. Phys., 120, p. 3544 Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, , edited by W.Domcke, D. R.Yarkony, and H.Koppel (World Scientific, Singapore Duschinsky, F., (1937) Acta Physicochim. URSS, 7, p. 551 Liang, J., Li, H., (2005) Mol. Phys., 24, p. 3337 Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158 Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107 Scalmani, G., Barone, V., Kudin, K.N., Pomelli, C.S., Scuseria, G.E., Frisch, M.J., (2004) Theor. Chem. Acc., 111, p. 90 Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210 Frisch, M.J., Trucks, G.W., Sehlegel, H.B., (2006)Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310 http:\village.unina.itHorbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311 Improta, R., Santoro, F., (2005) J. Phys. Chem. A, 109, p. 10058 Orlandi, G., Gagliardi, L., Melandri, S., Caminati, W., (2002) J. Mol. Struct., 612, p. 383 Myers, A.B., Trulson, M.O., Mathies, R., (1985) J. Chem. Phys., 83, p. 5000 Hohlneicher, G., Wrzal, R., Lenoir, D., Frank, R., (1999) J. Phys. Chem. A, 103, p. 8969 Brancato, G., Rega, N., Barone, V., (2006) J. Chem. Phys., 125, p. 164515 Hazra, A., Nooijen, M., (2003) Int. J. Quantum Chem., 95, p. 643 Toniolo, A., Persico, M., (2001) J. Comput. Chem., 22, p. 968 Marques, M. A. L., Gross, E. K. U., (2004) Annu. Rev. Phys. Chem., 55, p. 427 Sharp, T. E., Rosenstock, H. M., (1964) J. Chem. Phys., 41, p. 3453 Doktorov, E. V., Malkin, I. A., Man'Ko, V. I., (1977) J. Mol. Spectrosc., 64, p. 302 Frisch, M. J., Trucks, G. W., Sehlegel, H. B., (2006) Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310 http: \village. unina. itHorbg, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311 Myers, A. B., Trulson, M. O., Mathies, R., (1985) J. Chem. Phys., 83, p. 5000 The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky rotation of the normal modes and the effect of thermal excitation. The method automatically selects the relevant vibronic contributions to the spectrum, independently of their frequency, and it is able to provide fully converged spectra with moderate computational times, both in vacuo and in solution. By describing the electronic states in the frame of the density functional theory and its time-dependent extension, they computed the room temperature absorption spectra of coumarin C153 and trans-stilbene in cyclohexane and the phosphorescence spectrum of porphyrazine in gas phase, showing that the method is fast and efficient. The comparison with experiment for trans-stilbene and coumarin C153 is very satisfactory, confirming the progress made toward a reliable method for the computation and interpretation for the optical spectra of large molecules. © 2007 American Institute of Physics.
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Excited-state dynamics (144 visite) J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512. Impact Factor: 3.166 Dettagli Esporta in BibTeX Esporta in 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 (86 visite) J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639. Impact Factor: 4.115 Dettagli Esporta in BibTeX Esporta in EndNote Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R * Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (137 visite) J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619. Impact Factor: 7.696 Dettagli Esporta in BibTeX Esporta in EndNote Marrazzo A, Caraci F, Salinaro ET, Su TP, Copani A, Ronsisvalle G * Neuroprotective effects of sigma-1 receptor agonists against beta-amyloid-induced toxicity (107 visite) Neuroreport (ISSN: 0959-4965), 2005 Sep 1; 16(11): 1223-1226. Impact Factor: 1.995 Dettagli Esporta in BibTeX Esporta in EndNote Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V * Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (196 visite) J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033. Impact Factor: 4.033 Dettagli Esporta in BibTeX Esporta in EndNote Improta R, Barone V * Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (185 visite) J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321. Impact Factor: 6.903 Dettagli Esporta in BibTeX Esporta in EndNote Barone V, Improta R, Rega N * Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (104 visite) Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245. Impact Factor: 2.209 Dettagli Esporta in BibTeX Esporta in EndNote Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V * Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (123 visite) J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824. Impact Factor: 3.462 Dettagli Esporta in BibTeX Esporta in EndNote Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G * Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (118 visite) Chemical Physics Letters (ISSN: 0009-2614), 2004; 387(4-6): 509-516. Impact Factor: 2.438 Dettagli Esporta in BibTeX Esporta in EndNote Saracino GA, Improta R, Scalmani G, Barone V * Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (124 visite) Chemical Physics Letters (ISSN: 0009-2614), 2003; 373(3-4): 411-415. Impact Factor: 2.438 Dettagli Esporta in BibTeX Esporta in EndNote Langella E, Improta R, Barone V * Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (114 visite) J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540. Impact Factor: 6.201 Dettagli Esporta in BibTeX Esporta in EndNote Langella E, Rega N, Improta R, Crescenzi O, Barone V * Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (120 visite) J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661. Impact Factor: 2.931 Dettagli Esporta in BibTeX Esporta in EndNote Formaggio F, Bonchio M, Crisma M, Peggion C, Mezzato S, Polese A, Barazza A, Antonello S, Maran F, Broxterman QB, Kaptein B, Kamphuis J, Vitale RM, Saviano M, Benedetti E, Toniolo C * Nitroxyl peptides as catalysts of enantioselective oxidations (143 visite) Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2002; 8(1): [d]84-93. Impact Factor: 4.238 Dettagli Esporta in BibTeX Esporta in EndNote Romanelli A, Garella I, Menchise V, Iacovino R, Saviano M, Montesarchio D, Didierjean C, Lello PD, Rossi F, Benedetti E * Crystal-state conformation of Cα, α-dialkylated peptides containing chiral β-homo-residues (128 visite) J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001; 7(1): 15-26. Impact Factor: 1.451 Dettagli Esporta in BibTeX Esporta in EndNote 59 Records (52 escludendo Abstract e Conferenze). Impact factor totale: 257.87 (234.962 escludendo Abstract e Conferenze). Impact factor a 5 anni totale: 278.484 (255.413 escludendo Abstract e Conferenze). Esporta in BibTeX Esporta in EndNote Ultima modifica di Marco Comerci in data Thursday 19 March 2015, 16:43:15 88 visite. Ultima visita in data Monday 31 December 2018, 9:08:29 |
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