Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (218 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
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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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (201 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (233 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (251 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 (178 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 (272 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 (404 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 (417 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 (293 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 (204 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 (326 visite)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 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 (257 visite)
Chem Phys Lett (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 (192 visite)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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 (356 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 (300 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
45 Records (40 escludendo Abstract e Conferenze).
Impact factor totale: 191.754 (175.242 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 210.926 (194.019 escludendo Abstract e Conferenze).
Impact factor totale: 191.754 (175.242 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 210.926 (194.019 escludendo Abstract e Conferenze).
Esporta in BibTeX Esporta in EndNote
Ultima modifica di Marco Comerci in data Sunday 12 July 2020, 13:15:05
218 visite. Ultima visita in data Monday 27 July 2020, 20:46:38
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