A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution(332 views) Improta R, Barone V, Scalmani G, Frisch MJ
Keywords: Paramount Relevance, Polarizable Continuum Model (pcm), State Specific(ss), Time Dependent Density Functional Theory (td-Dft), Band Structure, Continuum Mechanics, Electron Transitions, Electronic Structure, Linear Systems, Polarization, Probability Density Function, Quantum Theory, Relaxation Processes, Solvents, Spectroscopic Analysis, Solutions, Coumarin 153, Coumarin Derivative, Formaldehyde, Article, Biophysics, Chemical Model, Chemistry, Computer Program, Conformation, Methodology, Physical Chemistry, Spectrophotometry, Statistical Model, Molecular Conformation, Software, Time Factors, State Specific (ss),
Affiliations: *** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angela, via. Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy
Gaussian, Inc., Wallingford, CT 06492, United States
References: (1998) Structure and Dynamics of Electronic Excited States, , edited by J. Laane, H. Takahashi, and A. D. Bandrauk (Springer, Berlin
(1995) Excited States and Photo-chemistry of Organic Molecules, , edited by M. Klessinger and J. Michl (VCH, New York)
Wang, C.H., (1985) Spectroscopy of Condensed Media, , Academic, New York
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev. (Washington, D.C.), 105, p. 4009
Andersson, K., Roos, B.O., (1995) Modern Electronic Structure Theory, 1, p. 55. , edited by D. R. Yarkony (World Scientific, New York)
Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Persico, M., (1994) Chem. Rev. (Washington, D.C.), 94, p. 2027
Amovilli, C., Barone, V., Cammi, R., Cances, E., Cossi, M., Mennucci, B., Pomelli, C.S., Tomasi, J., (1998) Adv. Quantum Chem., 32, p. 227
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
Ciofini, I., Barone, V., Adamo, C., (2004) J. Chem. Phys., 121, p. 6710
Cimino, P., Barone, V., (2005) THEOCHEM, 729, p. 1
Pavone, M., Cimino, P., De Angelis, F., Barone, V., (2006) J. Am. Chem. Soc., 128, p. 4338
Cossi, M., Barone, V., Cammi, R., Tomasi, J., (1996) Chem. Phys. Lett., 255, p. 327
Cammi, R., Mennucci, B., Tomasi, J., (1999) J. Phys. Chem. A, 103, p. 9100
Cristiansen, O., Mikkelsen, K.V., (1999) J. Chem. Phys., 110, p. 1365
Mennucci, B., Toniolo, A., Cappelli, C., (1999) J. Chem. Phys., 111, p. 7197
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 124520
Foresman, J.B., Head-Gordon, M., Pople, J.A., Frisch, M.J., (1992) J. Phys. Chem., 96, p. 135
Petersilka, M., Gossmann, U.J., Gross, E.K.U., (1996) Phys. Rev. Lett., 76, p. 1212
Casida, M.K., (1995) Recent Advances in Density Functional Methods, , edited by D. P. Chong (World Scientific, Singapore), pt. 1
Aquilante, F., Barone, V., Roos, B.O., (2003) J. Chem. Phys., 119, p. 12323
Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J. Chem. Phys., 119, p. 2943
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 62206
Gritsenko, O., Baerends, E.J., (2004) J. Chem. Phys., 121, p. 655
Maitra, N.T., Zhang, F., Cave, R.J., Burke, K., (2004) J. Chem. Phys., 120, p. 5932
Maitra, N.T., (2005) J. Chem. Phys., 122, p. 234104
Crescenzi, O., Pavone, M., De Angelis, F., Barone, V., (2005) J. Phys. Chem. B, 109, p. 445
Sanna, N., Chillemi, G., Grandi, A., Castelli, S., Desideri, A., Barone, V., (2005) J. Am. Chem. Soc., 127, p. 15429
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Corni, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, p. 134512
Aguilar, M.A., (2001) J. Phys. Chem. A, 105, p. 10393
Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , edited by J. Jortner and M. Bixon (Wiley, New York)
Cossi, M., Scalmani, G., Rega, N., Barone, V., (2002) J. Chem. Phys., 117, p. 43
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
Improta, R., Santoro, F., Dietl, C., Papastathopoulos, E., Gerber, G., (2004) Chem. Phys. Lett., 387, p. 509
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2005) GAUSSIAN Development Version D.02, , Gaussian, Inc., Pittsburgh, PA
Maroncelli, M., Fleming, G.R., (1987) J. Chem. Phys., 86, p. 6221
Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
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. A, 102, p. 4229
Ingrosso, F., Ladanyi, B.M., Mennucci, B., Scalmani, G., (2006) J. Phys. Chem. B, 110, p. 4953
Cave, R.J., Castner Jr., E.W., (2002) J. Phys. Chem. A, 106, p. 12117
Ingrosso, F., Mennucci, B., Tomasi, J., (2002) J. Mol. Liq., 108, p. 21
McRae, E.G., (1957) J. Phys. Chem., 61, p. 562
Onsager, L., (1936) J. Am. Chem. Soc., 58, p. 1486
(1995) Excited States and Photo-chemistry of Organic Molecules, , edited by M. Klessinger and J. Michl (VCH, New York)
Wang, C. H., (1985) Spectroscopy of Condensed Media, , Academic, New York
Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
Miertu, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Foresman, J. B., Head-Gordon, M., Pople, J. A., Frisch, M. J., (1992) J. Phys. Chem., 96, p. 135
Casida, M. K., (1995) Recent Advances in Density Functional Methods, , edited by D. P. Chong (World Scientific, Singapore), pt. 1
Maitra, N. T., Zhang, F., Cave, R. J., Burke, K., (2004) J. Chem. Phys., 120, p. 5932
Maitra, N. T., (2005) J. Chem. Phys., 122, p. 234104
Aguilar, M. A., (2001) J. Phys. Chem. A, 105, p. 10393
Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , edited by J. Jortner and M. Bixon (Wiley, New York)
Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Newton, M. D., (2003) Theor. Chem. Acc., 110, p. 307
Newton, M. D., Sutin, N., (1984) Annu. Rev. Phys. Chem., 35, p. 437
Newton, M. D., (1991) Chem. Rev. (Washington, D. C.), 91, p. 767
Leontyev, I. V., Basilevsky, M. V., Newton, M. D., (2004) Theor. Chem. Acc., 111, p. 110
Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2005) GAUSSIAN Development Version D. 02, , Gaussian, Inc., Pittsburgh, PA
Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Cave, R. J., Castner Jr., E. W., (2002) J. Phys. Chem. A, 106, p. 12117
McRae, E. G., (1957) J. Phys. Chem., 61, p. 562
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution