Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation(285 views visite) Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
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Affiliations Affiliazioni: *** IBB - CNR ***
CNR - Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti Organo Metallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy University of Málaga, Physical Chemistry, Faculty of Science, Málaga, 29071, Spain Departamento de Química Física, Universidad de Murcia, 30100 Murcia, Spain University of M laga, Physical Chemistry, Faculty of Science, M laga, 29071, Spain Departamento de Qu mica F sica, Universidad de Murcia, 30100 Murcia, Spain
Send, R., Kuhn, M., Furche, F., (2011) J. Chem. Theor. Comput., 7, pp. 2376-2386
Jacquemin, D., Planchat, A., Adamo, C., Mennucci, B., (2012) J. Chem. Theory Comput., 8, pp. 2359-2372
Jacquemin, D., Brémond, E., Planchat, A., Ciofini, I., Adamo, C., (2011) J. Chem. Theory Comput., 7, pp. 1882-1892
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chemie Int. Ed., 46, pp. 405-408
Stendardo, E., Avila Ferrer, F.J., Santoro, F., Improta, R., (2012) J. Chem. Theory Comput., 8, pp. 4483-4493
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Santoro, F., Barone, V., (2010) Int. J. Quantum Chem., 110, pp. 476-486
Barone, V., Bloino, J., Biczysko, M., Santoro, F., (2009) J. Chem. Theory Comput., 5, pp. 540-554
Santoro, F., (2013) FC Classes, , http://village.pi.iccom.cnr.it/Software, a Fortran 77 code, available at (accessed Feb 19)
Jankowiak, H.-C., Stuber, J.L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Hazra, A., Noiijen, M., (2005) J. Chem. Phys., 122, p. 204327
Borrelli, R., Peluso, A., (2006) J. Chem. Phys., 125, p. 194308
(2008) J. Chem. Phys., 128, p. 044303
Lax, M., (1952) J. Chem. Phys., 20, pp. 1752-1760
Markham, J.J., (1959) Rev. Mod. Phys., 31, pp. 956-989
Barone, V. John Wiley & Sons: Chichester, U.K
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6170
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, pp. 5029-5036
Becke, A.D., (1988) Phys. Rev. A, 38, pp. 3098-3100
Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, pp. 785-789
Becke, A.D., (1993) J. Chem. Phys., 98, pp. 5648-5652
Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, pp. 51-57
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, pp. 104513-104524
Improta, R., UV-Visible Absorption and Emission Energies in Condensed Phase by PCM-TD-DFT Methods (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, pp. 39-76. , In
Duschinsky, F., (1937) Acta Physicochim., 7, pp. 551-566. , URSS
Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys., 41, pp. 3453-3463
Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, pp. 1303-1315
Lami, A., Santoro, F., Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, pp. 475-516. , In
Huh, J., Berger, R., (2012) J. of Phys.: Conference Series, 380, p. 012019
Borrelli, R., Capobianco, A., Peluso, A., (2012) J. Phys. Chem. A, 116, pp. 9934-9940
Beck, H., Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, pp. 1-105
Picconi, D., Lami, A., Santoro, F., (2012) J. Chem. Phys., 136, p. 244104
Gaussian, Inc. Wallingford, CTKarunakaran, V., Senyushkina, T., Saroja, G., Liebscher, J., Ernsting, N.P., (2007) J. Phys. Chem. A, 111, pp. 10944-10952
Valeur, B., (2001) Molecular Fluorescence: Principles and Applications, p. 51. , Wiley-VCH: Weinheim
Ferguson, J., Reeves, L.W., Schneider, W.G., (1957) Can. J. Chem., 35, pp. 1117-1136
Berlman, I.B., (1971) Handbook of Fluorescence Spectra of Aromatic Molecules, , Academic Press: New York
Biancala, A., Campani, E., Di Domenico, G., Gorini, G., Iacoponi, A., Masetti, G., (1999) Spectrochim. Acta, Part A, 55, pp. 2883-2887
Miliani, C., Romani, A., Favaro, G., (1998) Spectrochim. Acta, Part A, 54, pp. 581-588
Falden, H.H., Falster-Hansen, K.R., Bak, K.L., Rettrup, S., Sauer, S.P.A., (2009) J. Phys. Chem. A, 113, pp. 11995-12012
Grimme, S., Parac, M., (2003) Chem. Phys. Chem., 4, pp. 292-295
Kawashima, Y., Hashimoto, T., Nakano, H., Hirao, K., (1999) Theor. Chem. Acc., 102, pp. 49-64
Lopata, K., Reslan, R., Kowalska, M., Neuhauser, D., Govind, N., Kowalski, K., (2011) J. Chem. Theory Comput., 7, pp. 3686-3693
Del Valle, J.C., Turek, A.M., Tarkalanov, N.D., Saltiel, J., (2002) J. Phys. Chem. A, 106, pp. 5101-5104
Rohatgi, K.K., Singh, B.P., (1971) J. Phys. Chem., 75, pp. 595-598
Conti, I., Garavelli, M., Orlandi, G., (2008) J. Am. Chem. Soc., 130, pp. 5216-5230
Beck, S.M., Powers, D.E., Hopkins, J.B., Smalley, R.E., (1980) J. Chem. Phys., 73, pp. 2019-2028
Köppel, H., Domcke, W., Cederbaum, L.S., (1980) Adv. Chem. Phys., 57, pp. 59-246
Picconi, D., Avila Ferrer, F.J., Improta, R., Lami, A., Santoro, F., (2013) Faraday Discussion Bf, , 10.1039/C3FD20147C
Serrano-Andres, L., Roos, B.O., (1997) Chem.-Eur. J., 3, pp. 717-725
Yamazaki, S., Sobolewski, A.L., Domcke, W., (2011) Phys. Chem. Chem. Phys., 13, pp. 1618-1628
Kobayashi, T., Rentzepis, P.M., (1979) J. Chem. Phys., 70, pp. 886-892
Marian, C. M., Gilka, N., (2008) J. Chem. Theory Comput., 4, pp. 1501-1515
Silva-Junior, M. R., Schreiber, M., Sauer, S. P. A., Thiel, W., (2010) J. Chem. Phys., 133, pp. 174318-174330
Winter, N. O. C., Grafa, N. K., Leutwyler, S., H ttig, C., Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC (2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data (2012) Phys. Chem. Chem. Phys., , http: //pubs. rsc. org/en/content/articlelanding/2013/cp/c2cp42694c, [Online early access]. DOI: 10. 1039/C2CP42694C. Published Online: Oct 19, 2012. (accessed Dec 7)
Jacquemin, D., Br mond, E., Planchat, A., Ciofini, I., Adamo, C., (2011) J. Chem. Theory Comput., 7, pp. 1882-1892
Jankowiak, H. -C., Stuber, J. L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Markham, J. J., (1959) Rev. Mod. Phys., 31, pp. 956-989
Becke, A. D., (1988) Phys. Rev. A, 38, pp. 3098-3100
Becke, A. D., (1993) J. Chem. Phys., 98, pp. 5648-5652
Sharp, T. E., Rosenstock, H. M., (1964) J. Chem. Phys., 41, pp. 3453-3463
Avila Ferrer, J. F., Santoro, F., (2012) Phys. Chem. Chem. Phys., 14, pp. 13549-13563
Tang, J., Lee, M. T., Lin, S. H., (2003) J. Chem. Phys., 119, pp. 7188-7196
Beck, H., J ckle, A., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, pp. 1-105
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009), Gaussian 09, Revision A. 2
Berlman, I. B., (1971) Handbook of Fluorescence Spectra of Aromatic Molecules, , Academic Press: New York
Falden, H. H., Falster-Hansen, K. R., Bak, K. L., Rettrup, S., Sauer, S. P. A., (2009) J. Phys. Chem. A, 113, pp. 11995-12012
Del Valle, J. C., Turek, A. M., Tarkalanov, N. D., Saltiel, J., (2002) J. Phys. Chem. A, 106, pp. 5101-5104
Rohatgi, K. K., Singh, B. P., (1971) J. Phys. Chem., 75, pp. 595-598
Beck, S. M., Powers, D. E., Hopkins, J. B., Smalley, R. E., (1980) J. Chem. Phys., 73, pp. 2019-2028
K ppel, H., Domcke, W., Cederbaum, L. S., (1980) Adv. Chem. Phys., 57, pp. 59-246
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation
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