UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (196 views visite)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Book Chapter,
Impact factor: 0, 5-year impact factor Impact factor a 5 anni: 0
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84865507329&partnerID=40&md5=e989a5147fac5f0486630d87a30b984e
Keywords Parole chiave: Medium-Large, Emission Spectra, Pcm Td-Dft Methods, Uv-Vis Absorption,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNR-Consiglio Nazionale delle Ricerche, Istituto Biostrutturee Bioimmagini, Via Mezzocannone 16I, I80134 Naples, Italy
References Riferimenti:
Tkachenko, N., (2006), Optical Spectroscopy Methods and Instrumentations, Elsevier, AmsterdamLaane, J., Takahashi, H., Bandrauk, A.D., (1998), Eds., Structure and Dynamics of Electronic Excited States, Springer, BerlinKlessinger, M., Michl, J., (1995), Eds., Excited States and Photo-Chemistry of Organic Molecules, VCH, Mannheim, BerlinWang, C.H., (1985) Spectroscopy of Condensed Media, , Academic, New Yor
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
Zewail, A.H., (1994) Femtochemistry: Ultrafast Dynamics of the Chemical Bond, , World Scientific, Singapore
Horbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Lustres, L.P., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., (2005) Angew. Chem. Int. Ed., 44, p. 5635
Christie, R.M., (1971) Colour Chemistry, , Royal Society of Chemistry, Cambridge
Grätzel, M., (2009) Acc. Chem. Res., 42, pp. 1788-1798
Walzer, K., Maennig, B., Pfeiffer, M., Leo, K., (2007) Chem. Rev., 107, p. 1233
Verma, S., Watt, G.M., Mai, Z., Hasan, T., (2007) Photochem. Photobiol., 83, p. 996
Terreno, E., Delli Castelli, D., Viale, A., (2010) S. Aime, Chem. Rev., 110, p. 3019
Olivucci, M., Sinicropi, A., (2005) Computational photochemistry, in Computational Photochemistry, 16. , M. Olivucci, Ed., Elsevier, Amsterdam
Domcke, W., Yarkony, D.R., Koppel, H., (2004) Conical Intersections: Electronic Structure, Dynamics & Spectroscopy, , (Advanced Series in Physical Chemistry), World Scientific Publishing, Singapore
Roos, B.O., (1999) Acc. Chem. Res., 32, p. 137
Roos, B.O., Andersson, K., Fülscher, M.P., Malmqvist, P.A., Serrano-Andres, L., Pierloot, K., Merchán, M., Multiconflgurational perturbation theory: Applications in electronic spectroscopy (1996) Adv. Chem. Phys., 93, p. 219
Gagliardi, L., Roos, B., (2007) Chem. Soc. Rev., 36, p. 893
Casida, M.K., (1995), Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed., World Scientific, SingaporeBurke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys, 123, p. 62206
Buenker, R.J., Peyerimhoff, S.D., Bruna, P.J., (1981), p. 91. , Computational Theoretical Organic Chemistry, I. G. Csizmadia, R. Daudel, Eds., Reidel, Dordrecht, The NetherlandsGauss, J., (1998) Encyclopedia of Computational Chemistry, p. 615. , P. v. R. Schleyer, N. L. Clark, J. Gasteiger, H. F. Schaefer III, P. R. Schreiner, Eds., Wiley, Chichester
Bartlett, R.J., (1997) Modern Ideas in Coupled-Cluster Methods, , World Scientific, Singapore
Christiansen, O., Koch, H., Jorgensen, P., (1995) Chem. Phys. Lett., 243, p. 409
Hättig, C., Weigend, F., (2000) J. Chem. Phys., 113, p. 5154
Krylov, A.I., (2008) Annu. Rev. Phys. Chem., 59, p. 433
Krylov, A.I., (2006) Acc. Chem. Res., 39, p. 8391
Kowalski, K., Piecuch, P., (2004) J. Chem. Phys., 120, p. 1715
Sauer, S.P.A., Schreiber, M., Silva-Junior, M.R., Thiel, W., (2009) J. Chem. Theory Comput., 5, p. 555
Christiansen, O., (2006) Theor. Chim. Acta, 116, p. 106
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Cramer, C.J., (2002) Essentials of Computational Chemistry, , Wiley, Hoboken, NJ
Jensen, F., (2007) Introduction to Computational Chemistry, , Wiley, Hoboken, NJ
Dreuw, A., (2006) Chem. Phys. Chem., 7, p. 2259
Grimme, S., (2004) Rev. Comput. Chem., 20, p. 153
Pezzella, A., Panzella, L., Crescenzi, O., Napolitano, A., Navaratman, S., Edge, R., Land, E.J., d'Ischia, M., (2006) J. Am. Chem. Soc., 128, p. 15490
Nakatsuji, H., Hirao, K., (1978) J. Chem. Phys., 68, p. 2053
Toyota, K., Mayumi, I., Ehara, M., Frisch, M.J., Nakatsuji, H., (2003) Chem. Phys. Lett., 367, p. 730
Köhn, A., Hättig, C., (2003) J. Chem. Phys., 119, p. 5021
Celani, P., Werner, H.-J., (2003) J. Chem. Phys., 119, p. 5044
Furche, F., Ahlrichs, R., (2002) J. Chem. Phys., 117, p. 7433
Caillie, C.V., (1999) R. D. Amos Chem. Phys. Lett., 308, p. 249
Caillie, C.V., (2000) R. D. Amos Chem. Phys. Lett., 317, p. 159
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Mennucci, B., Cammi, R., (2007) Continuum Solvation Models in Chemical Physics: From Theory to Applications, , Wiley, New York
Marian, C.M., Gilka, N., (2008) J. Chem. Theoret. Comp., 4, p. 1501
Gross, E.K.U., Dreizler, R.M., (1995) Density Functional Theory, , Springer, Berlin
Barone, V., Improta, R., Rega, N., (2008) Acc. Chem. Res., 41, p. 605
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem. Int. Ed., 46, p. 405
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, p. 157
Jacquemin, D., Perpete, E.A., Ciofini, I., Adamo, C., (2009) Acc. Chem. Res., 42, p. 326
Jacquemin, D., Wathelet, V., Perpete, E.A., Adamo, C., (2009) J. Chem. Theory Comput., 5, p. 2420
Dierksen, M., Grimme, S., (2005) J. Chem. Phys., 122, p. 244101
Runge, E., Gross, E.K.U., (1984) Phys. Rev. Lett., 52, p. 997
Jamorski, C., Casida, M.E., Salahub, D.R., (1996) J. Chem. Phys., 104, p. 5134
Petersilka, M., Gossmann, U.J., Gross, E.K.U., (1996) Phys. Rev. Lett., 76, p. 1212
Bauernschmitt, R., Ahlrichs, R., (1996) Chem. Phys. Lett., 256, p. 454
Stratmann, R.E., Scuseria, G.E., Frisch, M.J., (1998) J. Chem. Phys., 109, p. 8218
Wanko, M., Garavelli, M., Bernardi, F., Niehaus, T.A., Frauenheim, T., Elstner, M., (2004) J. Chem. Phys., 120, p. 1674
Tozer, D.J., Amos, R.D., Handy, N.C., Roos, B.O., Serrano-Andres, L., (1999) Mol. Phys., 97, p. 859
Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J. Chem. Phys., 119, p. 2943
Gritsenko, O., Baerends, E.J., (2004) J. Chem. Phys., 121, p. 655
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Maitra, T.N., Zhang, F., Cave, R.J., Burke, K., (2004) J. Chem. Phys., 120, p. 5932
Maitra, N.T., (2005) J. Chem. Phys., 122, p. 234104
Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, p. 51
Vydrov, O.A., Scuseria, G.E., (2006) J. Chem. Phys., 125, p. 234109
Rohrdanz, M.A., Martins, K.M., Herbert, J.M., (2009) J. Chem. Phys., 130, p. 054112
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theoret. Comp., 2, p. 364
Schreiber, M., Bub, V., Fulscher, M.P., (2001) Phys. Chem. Chem. Phys., 3, p. 3906
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Orozco, M., Luque, F.J., (2000) Chem. Rev., 100, p. 4187
Gao, J., (1996) Acc. Chem. Res., 29, p. 298
Monard, G., Merz Jr., K.M., (1999) Acc. Chem. Res., 32, p. 904
Pavone, M., Crescenzi, O., Morelli, G., Rega, N., Barone, V., (2006) Theor. Chem. Acc., 116, p. 456
Miertus, S., Scrocco, E., Tomasi, J., (1981) J. Chem. Phys., 55, p. 117
Cammi, R., Comi, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Comi, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, p. 134512
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Comi, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 24520
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Cossi, M., Barone, V., (2001) J.Chem. Phys., 115, p. 4708
Hohenberg, P., Kohn, W., (1964) Phys. Rev., 136, p. 864
Becke, A.D., (1988) Phys. Rev., 38, pp. 3098-3100
Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev., 37, p. 785
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Boese, A.D., Handy, N.C., (2001) J. Chem. Phys., 114, p. 5497
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (2000) J. Chem. Phys., 111, p. 2889
Jaramillo, J., Scuseria, G.E., Ernzerhof, M., (2003) J. Chem. Phys., 118, p. 1068
Ghosh, S.K., Parr, R.G., (1986) Phys. Rev., 34, p. 785
Tau, J., Perdew, J.P., Staroverov, V.N., Scuseria, E., (2003) Phys. Rev. Lett., 91, p. 146401
Levy, M., Perdew, J.P., (1993) Phys. Rev., 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int. J. Quantum Chem., 19, p. 427
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Baerends, E.J., Ricciardi, G., Rosa, A., van Gisbergen, S.J.A., (2002) Coord. Chem. Rev., 230, p. 5
Pastore, M., Mosconi, E., De Angelis, F., Gratzel, M., (2010) J. Phys. Chem., 114, p. 7205
Neese, F., (2009) Coord. Chem. Rev., 253, p. 526
Neese, F., Petrenko, T., Ganyushin, D., Olbrich, G., (2007) Coord. Chem. Rev., 205, p. 288
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
Middleton, C.T., de La Harpe, K., Su, C., Law, Y.K., Crespo-Hernadez, C., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 13
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 607
Epifanovsky, E., Kowalski, K., Fan, P.-D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem., 112, p. 9983
Hare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, p. 435
Climent, T., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2007) Chem. Phys. Lett., 441, p. 327
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem., 112, p. 10769
Merchan, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelez, D.J., (2006) J. Phys. Chem., 110, p. 26471
Clark, L.B., Tinoco Jr., I., (1965) J. Am. Chem. Soc., 87, p. 11
Santoro, F., Barone, V., Gustavsson, T., Improta, T., (2006) J. Am. Chem. Soc., 128, p. 16312
Kistler, K.A., Matsika, S., (2009) J. Phys. Chem., 113, p. 12396
Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., D'Abramo, M., Aschi, M., (2006) Phys. Chem. Chem. Phys., 8, p. 1385
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Olsen, J.M., Aidas, K., Mikkelsen, K.V., Kongsted, J., (2010) J. Chem. Theoret. Comp., 6, p. 249
Chahinian, M., Seba, H.B., Ancian, B., (1998) Chem. Phys. Lett., 285, p. 337
Gaigeot, M.P., Sprik, M., (2004) J. Phys. Chem., 108, p. 7458
Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, p. 5839
Maroncelli, M., Fleming, G.R., (1987) J. Chem. Phys., 86, p. 6221
Kimura, Y., (1999) J. Chem. Phys., 111, p. 5474
Gustavsson, T., Cassara, L., Gulbinas, V., Gurzadyan, G., Mialocq, J.C., Pommeret, S., Sorgius, M., van der Meulen, P., (1998) J. Phys. Chem., 102, p. 4229
Ingrosso, F., Ladanyi, B.M., Mennucci, B., Scalmani, G., (2006) J. Phys. Chem, 110, p. 4953
Pryor, B.A., Palmer, P.M., Chen, Y., Topp, M.R., (1999) Chem. Phys. Lett., 299, p. 536
Muhlpfordt, A., Schanz, R., Ernsting, N.P., Farzdtinov, V., Grimme, S., (1999) Phys. Chem. Chem. Phys., 1, p. 3209
Chowdhury, A., Locknar, S.A., Premvardham, L.L., Peteanu, L.A., (1999) J. Phys. Chem., 103, p. 9614
Kanya, R., Ohshima, Y., (2003) Chem. Phys. Lett, 370, p. 211
Carlotto, S., Polimeno, A., Ferrante, C., Benzi, C., Barone, V., (2008) J. Phys. Chem., 12, p. 8106
Frutos, L.M., Andruniow, T., Santoro, F., Ferré, N., Olivucci, M., (2007) Proc. Nalt. Acad. Sci. U.S.A., 104, p. 7764
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem. Photobiol. Sci., 6, p. 717
Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem., 111, p. 9644
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, p. 3913
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A., 110, p. 9031
Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
Zewail, A. H., (1994) Femtochemistry: Ultrafast Dynamics of the Chemical Bond, , World Scientific, Singapore
Horbg, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Lustres, L. P., Kovalenko, S. A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., (2005) Angew. Chem. Int. Ed., 44, p. 5635
Christie, R. M., (1971) Colour Chemistry, , Royal Society of Chemistry, Cambridge
Gr tzel, M., (2009) Acc. Chem. Res., 42, pp. 1788-1798
Verma, S., Watt, G. M., Mai, Z., Hasan, T., (2007) Photochem. Photobiol., 83, p. 996
Roos, B. O., (1999) Acc. Chem. Res., 32, p. 137
Roos, B. O., Andersson, K., F lscher, M. P., Malmqvist, P. A., Serrano-Andres, L., Pierloot, K., Merch n, M., Multiconflgurational perturbation theory: Applications in electronic spectroscopy (1996) Adv. Chem. Phys., 93, p. 219
Casida, M. K., (1995), Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed., World Scientific, SingaporeBurke, K., Werschnik, J., Gross, E. K. U., (2005) J. Chem. Phys, 123, p. 62206
Buenker, R. J., Peyerimhoff, S. D., Bruna, P. J., (1981), p. 91. , Computational Theoretical Organic Chemistry, I. G. Csizmadia, R. Daudel, Eds., Reidel, Dordrecht, The NetherlandsGauss, J., (1998) Encyclopedia of Computational Chemistry, p. 615. , P. v. R. Schleyer, N. L. Clark, J. Gasteiger, H. F. Schaefer III, P. R. Schreiner, Eds., Wiley, Chichester
Bartlett, R. J., (1997) Modern Ideas in Coupled-Cluster Methods, , World Scientific, Singapore
H ttig, C., Weigend, F., (2000) J. Chem. Phys., 113, p. 5154
Krylov, A. I., (2008) Annu. Rev. Phys. Chem., 59, p. 433
Krylov, A. I., (2006) Acc. Chem. Res., 39, p. 8391
Sauer, S. P. A., Schreiber, M., Silva-Junior, M. R., Thiel, W., (2009) J. Chem. Theory Comput., 5, p. 555
Cramer, C. J., (2002) Essentials of Computational Chemistry, , Wiley, Hoboken, NJ
K hn, A., H ttig, C., (2003) J. Chem. Phys., 119, p. 5021
Caillie, C. V., (1999) R. D. Amos Chem. Phys. Lett., 308, p. 249
Caillie, C. V., (2000) R. D. Amos Chem. Phys. Lett., 317, p. 159
Marian, C. M., Gilka, N., (2008) J. Chem. Theoret. Comp., 4, p. 1501
Gross, E. K. U., Dreizler, R. M., (1995) Density Functional Theory, , Springer, Berlin
Stratmann, R. E., Scuseria, G. E., Frisch, M. J., (1998) J. Chem. Phys., 109, p. 8218
Tozer, D. J., Amos, R. D., Handy, N. C., Roos, B. O., Serrano-Andres, L., (1999) Mol. Phys., 97, p. 859
Maitra, T. N., Zhang, F., Cave, R. J., Burke, K., (2004) J. Chem. Phys., 120, p. 5932
Maitra, N. T., (2005) J. Chem. Phys., 122, p. 234104
Vydrov, O. A., Scuseria, G. E., (2006) J. Chem. Phys., 125, p. 234109
Rohrdanz, M. A., Martins, K. M., Herbert, J. M., (2009) J. Chem. Phys., 130, p. 054112
Becke, A. D., (1988) Phys. Rev., 38, pp. 3098-3100
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Boese, A. D., Handy, N. C., (2001) J. Chem. Phys., 114, p. 5497
Becke, A. D., (1993) J. Chem. Phys., 98, p. 5648
Ghosh, S. K., Parr, R. G., (1986) Phys. Rev., 34, p. 785
Tau, J., Perdew, J. P., Staroverov, V. N., Scuseria, E., (2003) Phys. Rev. Lett., 91, p. 146401
Lieb, E. H., Oxford, S., (1981) Int. J. Quantum Chem., 19, p. 427
Baerends, E. J., Ricciardi, G., Rosa, A., van Gisbergen, S. J. A., (2002) Coord. Chem. Rev., 230, p. 5
Middleton, C. T., de La Harpe, K., Su, C., Law, Y. K., Crespo-Hernadez, C., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 13
Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, p. 435
Clark, L. B., Tinoco Jr., I., (1965) J. Am. Chem. Soc., 87, p. 11
Kistler, K. A., Matsika, S., (2009) J. Phys. Chem., 113, p. 12396
Olsen, J. M., Aidas, K., Mikkelsen, K. V., Kongsted, J., (2010) J. Chem. Theoret. Comp., 6, p. 249
Gaigeot, M. P., Sprik, M., (2004) J. Phys. Chem., 108, p. 7458
Pryor, B. A., Palmer, P. M., Chen, Y., Topp, M. R., (1999) Chem. Phys. Lett., 299, p. 536
Frutos, L. M., Andruniow, T., Santoro, F., Ferr, N., Olivucci, M., (2007) Proc. Nalt. Acad. Sci. U. S. A., 104, p. 7764
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, p. 3913
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Book Chapter,
Impact factor: 0, 5-year impact factor Impact factor a 5 anni: 0
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84865507329&partnerID=40&md5=e989a5147fac5f0486630d87a30b984e
Keywords Parole chiave: Medium-Large, Emission Spectra, Pcm Td-Dft Methods, Uv-Vis Absorption,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNR-Consiglio Nazionale delle Ricerche, Istituto Biostrutturee Bioimmagini, Via Mezzocannone 16I, I80134 Naples, Italy
References Riferimenti:
Tkachenko, N., (2006), Optical Spectroscopy Methods and Instrumentations, Elsevier, AmsterdamLaane, J., Takahashi, H., Bandrauk, A.D., (1998), Eds., Structure and Dynamics of Electronic Excited States, Springer, BerlinKlessinger, M., Michl, J., (1995), Eds., Excited States and Photo-Chemistry of Organic Molecules, VCH, Mannheim, BerlinWang, C.H., (1985) Spectroscopy of Condensed Media, , Academic, New Yor
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
Zewail, A.H., (1994) Femtochemistry: Ultrafast Dynamics of the Chemical Bond, , World Scientific, Singapore
Horbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Lustres, L.P., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., (2005) Angew. Chem. Int. Ed., 44, p. 5635
Christie, R.M., (1971) Colour Chemistry, , Royal Society of Chemistry, Cambridge
Grätzel, M., (2009) Acc. Chem. Res., 42, pp. 1788-1798
Walzer, K., Maennig, B., Pfeiffer, M., Leo, K., (2007) Chem. Rev., 107, p. 1233
Verma, S., Watt, G.M., Mai, Z., Hasan, T., (2007) Photochem. Photobiol., 83, p. 996
Terreno, E., Delli Castelli, D., Viale, A., (2010) S. Aime, Chem. Rev., 110, p. 3019
Olivucci, M., Sinicropi, A., (2005) Computational photochemistry, in Computational Photochemistry, 16. , M. Olivucci, Ed., Elsevier, Amsterdam
Domcke, W., Yarkony, D.R., Koppel, H., (2004) Conical Intersections: Electronic Structure, Dynamics & Spectroscopy, , (Advanced Series in Physical Chemistry), World Scientific Publishing, Singapore
Roos, B.O., (1999) Acc. Chem. Res., 32, p. 137
Roos, B.O., Andersson, K., Fülscher, M.P., Malmqvist, P.A., Serrano-Andres, L., Pierloot, K., Merchán, M., Multiconflgurational perturbation theory: Applications in electronic spectroscopy (1996) Adv. Chem. Phys., 93, p. 219
Gagliardi, L., Roos, B., (2007) Chem. Soc. Rev., 36, p. 893
Casida, M.K., (1995), Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed., World Scientific, SingaporeBurke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys, 123, p. 62206
Buenker, R.J., Peyerimhoff, S.D., Bruna, P.J., (1981), p. 91. , Computational Theoretical Organic Chemistry, I. G. Csizmadia, R. Daudel, Eds., Reidel, Dordrecht, The NetherlandsGauss, J., (1998) Encyclopedia of Computational Chemistry, p. 615. , P. v. R. Schleyer, N. L. Clark, J. Gasteiger, H. F. Schaefer III, P. R. Schreiner, Eds., Wiley, Chichester
Bartlett, R.J., (1997) Modern Ideas in Coupled-Cluster Methods, , World Scientific, Singapore
Christiansen, O., Koch, H., Jorgensen, P., (1995) Chem. Phys. Lett., 243, p. 409
Hättig, C., Weigend, F., (2000) J. Chem. Phys., 113, p. 5154
Krylov, A.I., (2008) Annu. Rev. Phys. Chem., 59, p. 433
Krylov, A.I., (2006) Acc. Chem. Res., 39, p. 8391
Kowalski, K., Piecuch, P., (2004) J. Chem. Phys., 120, p. 1715
Sauer, S.P.A., Schreiber, M., Silva-Junior, M.R., Thiel, W., (2009) J. Chem. Theory Comput., 5, p. 555
Christiansen, O., (2006) Theor. Chim. Acta, 116, p. 106
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Cramer, C.J., (2002) Essentials of Computational Chemistry, , Wiley, Hoboken, NJ
Jensen, F., (2007) Introduction to Computational Chemistry, , Wiley, Hoboken, NJ
Dreuw, A., (2006) Chem. Phys. Chem., 7, p. 2259
Grimme, S., (2004) Rev. Comput. Chem., 20, p. 153
Pezzella, A., Panzella, L., Crescenzi, O., Napolitano, A., Navaratman, S., Edge, R., Land, E.J., d'Ischia, M., (2006) J. Am. Chem. Soc., 128, p. 15490
Nakatsuji, H., Hirao, K., (1978) J. Chem. Phys., 68, p. 2053
Toyota, K., Mayumi, I., Ehara, M., Frisch, M.J., Nakatsuji, H., (2003) Chem. Phys. Lett., 367, p. 730
Köhn, A., Hättig, C., (2003) J. Chem. Phys., 119, p. 5021
Celani, P., Werner, H.-J., (2003) J. Chem. Phys., 119, p. 5044
Furche, F., Ahlrichs, R., (2002) J. Chem. Phys., 117, p. 7433
Caillie, C.V., (1999) R. D. Amos Chem. Phys. Lett., 308, p. 249
Caillie, C.V., (2000) R. D. Amos Chem. Phys. Lett., 317, p. 159
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Mennucci, B., Cammi, R., (2007) Continuum Solvation Models in Chemical Physics: From Theory to Applications, , Wiley, New York
Marian, C.M., Gilka, N., (2008) J. Chem. Theoret. Comp., 4, p. 1501
Gross, E.K.U., Dreizler, R.M., (1995) Density Functional Theory, , Springer, Berlin
Barone, V., Improta, R., Rega, N., (2008) Acc. Chem. Res., 41, p. 605
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem. Int. Ed., 46, p. 405
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, p. 157
Jacquemin, D., Perpete, E.A., Ciofini, I., Adamo, C., (2009) Acc. Chem. Res., 42, p. 326
Jacquemin, D., Wathelet, V., Perpete, E.A., Adamo, C., (2009) J. Chem. Theory Comput., 5, p. 2420
Dierksen, M., Grimme, S., (2005) J. Chem. Phys., 122, p. 244101
Runge, E., Gross, E.K.U., (1984) Phys. Rev. Lett., 52, p. 997
Jamorski, C., Casida, M.E., Salahub, D.R., (1996) J. Chem. Phys., 104, p. 5134
Petersilka, M., Gossmann, U.J., Gross, E.K.U., (1996) Phys. Rev. Lett., 76, p. 1212
Bauernschmitt, R., Ahlrichs, R., (1996) Chem. Phys. Lett., 256, p. 454
Stratmann, R.E., Scuseria, G.E., Frisch, M.J., (1998) J. Chem. Phys., 109, p. 8218
Wanko, M., Garavelli, M., Bernardi, F., Niehaus, T.A., Frauenheim, T., Elstner, M., (2004) J. Chem. Phys., 120, p. 1674
Tozer, D.J., Amos, R.D., Handy, N.C., Roos, B.O., Serrano-Andres, L., (1999) Mol. Phys., 97, p. 859
Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J. Chem. Phys., 119, p. 2943
Gritsenko, O., Baerends, E.J., (2004) J. Chem. Phys., 121, p. 655
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Maitra, T.N., Zhang, F., Cave, R.J., Burke, K., (2004) J. Chem. Phys., 120, p. 5932
Maitra, N.T., (2005) J. Chem. Phys., 122, p. 234104
Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, p. 51
Vydrov, O.A., Scuseria, G.E., (2006) J. Chem. Phys., 125, p. 234109
Rohrdanz, M.A., Martins, K.M., Herbert, J.M., (2009) J. Chem. Phys., 130, p. 054112
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theoret. Comp., 2, p. 364
Schreiber, M., Bub, V., Fulscher, M.P., (2001) Phys. Chem. Chem. Phys., 3, p. 3906
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Orozco, M., Luque, F.J., (2000) Chem. Rev., 100, p. 4187
Gao, J., (1996) Acc. Chem. Res., 29, p. 298
Monard, G., Merz Jr., K.M., (1999) Acc. Chem. Res., 32, p. 904
Pavone, M., Crescenzi, O., Morelli, G., Rega, N., Barone, V., (2006) Theor. Chem. Acc., 116, p. 456
Miertus, S., Scrocco, E., Tomasi, J., (1981) J. Chem. Phys., 55, p. 117
Cammi, R., Comi, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Comi, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, p. 134512
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Comi, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 24520
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Cossi, M., Barone, V., (2001) J.Chem. Phys., 115, p. 4708
Hohenberg, P., Kohn, W., (1964) Phys. Rev., 136, p. 864
Becke, A.D., (1988) Phys. Rev., 38, pp. 3098-3100
Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev., 37, p. 785
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Boese, A.D., Handy, N.C., (2001) J. Chem. Phys., 114, p. 5497
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (2000) J. Chem. Phys., 111, p. 2889
Jaramillo, J., Scuseria, G.E., Ernzerhof, M., (2003) J. Chem. Phys., 118, p. 1068
Ghosh, S.K., Parr, R.G., (1986) Phys. Rev., 34, p. 785
Tau, J., Perdew, J.P., Staroverov, V.N., Scuseria, E., (2003) Phys. Rev. Lett., 91, p. 146401
Levy, M., Perdew, J.P., (1993) Phys. Rev., 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int. J. Quantum Chem., 19, p. 427
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Baerends, E.J., Ricciardi, G., Rosa, A., van Gisbergen, S.J.A., (2002) Coord. Chem. Rev., 230, p. 5
Pastore, M., Mosconi, E., De Angelis, F., Gratzel, M., (2010) J. Phys. Chem., 114, p. 7205
Neese, F., (2009) Coord. Chem. Rev., 253, p. 526
Neese, F., Petrenko, T., Ganyushin, D., Olbrich, G., (2007) Coord. Chem. Rev., 205, p. 288
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
Middleton, C.T., de La Harpe, K., Su, C., Law, Y.K., Crespo-Hernadez, C., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 13
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 607
Epifanovsky, E., Kowalski, K., Fan, P.-D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem., 112, p. 9983
Hare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, p. 435
Climent, T., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2007) Chem. Phys. Lett., 441, p. 327
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem., 112, p. 10769
Merchan, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelez, D.J., (2006) J. Phys. Chem., 110, p. 26471
Clark, L.B., Tinoco Jr., I., (1965) J. Am. Chem. Soc., 87, p. 11
Santoro, F., Barone, V., Gustavsson, T., Improta, T., (2006) J. Am. Chem. Soc., 128, p. 16312
Kistler, K.A., Matsika, S., (2009) J. Phys. Chem., 113, p. 12396
Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., D'Abramo, M., Aschi, M., (2006) Phys. Chem. Chem. Phys., 8, p. 1385
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Olsen, J.M., Aidas, K., Mikkelsen, K.V., Kongsted, J., (2010) J. Chem. Theoret. Comp., 6, p. 249
Chahinian, M., Seba, H.B., Ancian, B., (1998) Chem. Phys. Lett., 285, p. 337
Gaigeot, M.P., Sprik, M., (2004) J. Phys. Chem., 108, p. 7458
Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, p. 5839
Maroncelli, M., Fleming, G.R., (1987) J. Chem. Phys., 86, p. 6221
Kimura, Y., (1999) J. Chem. Phys., 111, p. 5474
Gustavsson, T., Cassara, L., Gulbinas, V., Gurzadyan, G., Mialocq, J.C., Pommeret, S., Sorgius, M., van der Meulen, P., (1998) J. Phys. Chem., 102, p. 4229
Ingrosso, F., Ladanyi, B.M., Mennucci, B., Scalmani, G., (2006) J. Phys. Chem, 110, p. 4953
Pryor, B.A., Palmer, P.M., Chen, Y., Topp, M.R., (1999) Chem. Phys. Lett., 299, p. 536
Muhlpfordt, A., Schanz, R., Ernsting, N.P., Farzdtinov, V., Grimme, S., (1999) Phys. Chem. Chem. Phys., 1, p. 3209
Chowdhury, A., Locknar, S.A., Premvardham, L.L., Peteanu, L.A., (1999) J. Phys. Chem., 103, p. 9614
Kanya, R., Ohshima, Y., (2003) Chem. Phys. Lett, 370, p. 211
Carlotto, S., Polimeno, A., Ferrante, C., Benzi, C., Barone, V., (2008) J. Phys. Chem., 12, p. 8106
Frutos, L.M., Andruniow, T., Santoro, F., Ferré, N., Olivucci, M., (2007) Proc. Nalt. Acad. Sci. U.S.A., 104, p. 7764
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem. Photobiol. Sci., 6, p. 717
Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem., 111, p. 9644
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, p. 3913
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A., 110, p. 9031
Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
Zewail, A. H., (1994) Femtochemistry: Ultrafast Dynamics of the Chemical Bond, , World Scientific, Singapore
Horbg, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Lustres, L. P., Kovalenko, S. A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., (2005) Angew. Chem. Int. Ed., 44, p. 5635
Christie, R. M., (1971) Colour Chemistry, , Royal Society of Chemistry, Cambridge
Gr tzel, M., (2009) Acc. Chem. Res., 42, pp. 1788-1798
Verma, S., Watt, G. M., Mai, Z., Hasan, T., (2007) Photochem. Photobiol., 83, p. 996
Roos, B. O., (1999) Acc. Chem. Res., 32, p. 137
Roos, B. O., Andersson, K., F lscher, M. P., Malmqvist, P. A., Serrano-Andres, L., Pierloot, K., Merch n, M., Multiconflgurational perturbation theory: Applications in electronic spectroscopy (1996) Adv. Chem. Phys., 93, p. 219
Casida, M. K., (1995), Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed., World Scientific, SingaporeBurke, K., Werschnik, J., Gross, E. K. U., (2005) J. Chem. Phys, 123, p. 62206
Buenker, R. J., Peyerimhoff, S. D., Bruna, P. J., (1981), p. 91. , Computational Theoretical Organic Chemistry, I. G. Csizmadia, R. Daudel, Eds., Reidel, Dordrecht, The NetherlandsGauss, J., (1998) Encyclopedia of Computational Chemistry, p. 615. , P. v. R. Schleyer, N. L. Clark, J. Gasteiger, H. F. Schaefer III, P. R. Schreiner, Eds., Wiley, Chichester
Bartlett, R. J., (1997) Modern Ideas in Coupled-Cluster Methods, , World Scientific, Singapore
H ttig, C., Weigend, F., (2000) J. Chem. Phys., 113, p. 5154
Krylov, A. I., (2008) Annu. Rev. Phys. Chem., 59, p. 433
Krylov, A. I., (2006) Acc. Chem. Res., 39, p. 8391
Sauer, S. P. A., Schreiber, M., Silva-Junior, M. R., Thiel, W., (2009) J. Chem. Theory Comput., 5, p. 555
Cramer, C. J., (2002) Essentials of Computational Chemistry, , Wiley, Hoboken, NJ
K hn, A., H ttig, C., (2003) J. Chem. Phys., 119, p. 5021
Caillie, C. V., (1999) R. D. Amos Chem. Phys. Lett., 308, p. 249
Caillie, C. V., (2000) R. D. Amos Chem. Phys. Lett., 317, p. 159
Marian, C. M., Gilka, N., (2008) J. Chem. Theoret. Comp., 4, p. 1501
Gross, E. K. U., Dreizler, R. M., (1995) Density Functional Theory, , Springer, Berlin
Stratmann, R. E., Scuseria, G. E., Frisch, M. J., (1998) J. Chem. Phys., 109, p. 8218
Tozer, D. J., Amos, R. D., Handy, N. C., Roos, B. O., Serrano-Andres, L., (1999) Mol. Phys., 97, p. 859
Maitra, T. N., Zhang, F., Cave, R. J., Burke, K., (2004) J. Chem. Phys., 120, p. 5932
Maitra, N. T., (2005) J. Chem. Phys., 122, p. 234104
Vydrov, O. A., Scuseria, G. E., (2006) J. Chem. Phys., 125, p. 234109
Rohrdanz, M. A., Martins, K. M., Herbert, J. M., (2009) J. Chem. Phys., 130, p. 054112
Becke, A. D., (1988) Phys. Rev., 38, pp. 3098-3100
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Boese, A. D., Handy, N. C., (2001) J. Chem. Phys., 114, p. 5497
Becke, A. D., (1993) J. Chem. Phys., 98, p. 5648
Ghosh, S. K., Parr, R. G., (1986) Phys. Rev., 34, p. 785
Tau, J., Perdew, J. P., Staroverov, V. N., Scuseria, E., (2003) Phys. Rev. Lett., 91, p. 146401
Lieb, E. H., Oxford, S., (1981) Int. J. Quantum Chem., 19, p. 427
Baerends, E. J., Ricciardi, G., Rosa, A., van Gisbergen, S. J. A., (2002) Coord. Chem. Rev., 230, p. 5
Middleton, C. T., de La Harpe, K., Su, C., Law, Y. K., Crespo-Hernadez, C., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 13
Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, p. 435
Clark, L. B., Tinoco Jr., I., (1965) J. Am. Chem. Soc., 87, p. 11
Kistler, K. A., Matsika, S., (2009) J. Phys. Chem., 113, p. 12396
Olsen, J. M., Aidas, K., Mikkelsen, K. V., Kongsted, J., (2010) J. Chem. Theoret. Comp., 6, p. 249
Gaigeot, M. P., Sprik, M., (2004) J. Phys. Chem., 108, p. 7458
Pryor, B. A., Palmer, P. M., Chen, Y., Topp, M. R., (1999) Chem. Phys. Lett., 299, p. 536
Frutos, L. M., Andruniow, T., Santoro, F., Ferr, N., Olivucci, M., (2007) Proc. Nalt. Acad. Sci. U. S. A., 104, p. 7764
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, p. 3913
UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods
Not available. Non disponibile.
Not available. Non disponibile.
UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods
No results. Nessun risultato. |
UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (188 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
Dettagli Esporta in BibTeX Esporta in EndNote
Stendardo E, Ferrer F, Santoro F, Improta R
* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (189 visite)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
Dettagli Esporta in BibTeX Esporta in 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 (390 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
Musumeci D, Rozza L, Merlino A, Paduano L, Marzo T, Massai L, Messori L, Montesarchio D
* Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems (384 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (247 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
Dettagli Esporta in BibTeX Esporta in EndNote
Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (329 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
Dettagli Esporta in BibTeX Esporta in 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 (264 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
Dettagli Esporta in BibTeX Esporta in EndNote
7 Records (7 escludendo Abstract e Conferenze).
Impact factor totale: 28.229 (28.229 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 28.112 (28.112 escludendo Abstract e Conferenze).
Vai a fine pagina Versione per copia e incolla facile Esporta tutto in BibTeX Esporta tutto in EndNote
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (188 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
Dettagli Esporta in BibTeX Esporta in EndNote
Stendardo E, Ferrer F, Santoro F, Improta R
* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (189 visite)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
Dettagli Esporta in BibTeX Esporta in 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 (390 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
Musumeci D, Rozza L, Merlino A, Paduano L, Marzo T, Massai L, Messori L, Montesarchio D
* Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems (384 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (247 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
Dettagli Esporta in BibTeX Esporta in EndNote
Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (329 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
Dettagli Esporta in BibTeX Esporta in 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 (264 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
Dettagli Esporta in BibTeX Esporta in EndNote
7 Records (7 escludendo Abstract e Conferenze).
Impact factor totale: 28.229 (28.229 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 28.112 (28.112 escludendo Abstract e Conferenze).
Last modified by Ultima modifica di Marco Comerci on in data Sunday 12 July 2020, 13:14:59
196 views visite. Last view on Ultima visita in data Wednesday 12 May 2021, 4:43:29
ibb.cnr.it