Excited state properties of sizable molecules in solution: From structure to reactivity (243 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.537, 5-year impact factor: 2.564
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34247564646&partnerID=40&md5=88732cae510358b1657ab8dbcb7f0e59
Keywords: Dynamics, Excited States, Quantum Mechanical Calculations, Solution, Time-Dependent Density Functional Theory,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ric. del Via Moruzzi, 1, Pisa 56124, Italy
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, Napoli 80126, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, Napoli 80134, Italy
References:
(1998) Structure and dynamics of electronic excited states, , Laane J, Takahashi H, Bandrauk AD eds, Springer, Berlin Heidelberg New Yor
(1995) Excited states and photo-chemistry of organic molecules VCH, , Klessinger M, MichlJ eds, 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
Assion, A., Baumert, T., Bergt, M., Brixner, T., Kiefer, B., Seyfried, W., Strehle, M., Gerber, G., (1998) Science, 282, p. 919
Olivucci M, Sinicropi A (2005) Computational photochemistry In: Olivucci M (ed) Computational photochemistry, 16. Elsevier, AmsterdamDreuw, A., Head-Gordon, M., (2005) Chem Rev, 105, p. 4009
Andersson, K., Roos, B.O., (1995) Modern electronic structure theory, 1, p. 55. , Yarkony ed, World Scientific, New York, p
Lami, A., Villani, G., Theor Chem Acc, , this issue
Miller, W.H., (2001) J Phys Chem A, 105, p. 2942
Beck, H., Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys Rep, 324, p. 1
Granucci, G., Persico, M., Toniolo, A., (2001) J Chem Phys, 114, p. 10608
Olivucci, M., Lami, A., Santoro, F., (2005) Angew Chem, 44, p. 5118
Berger, R., Fischer, C., Klessinger, M., (1998) J Phys Chem A, 102, p. 7157
Grimme, S., (2004) Rev Comp Chem, 20, p. 153
Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S., Hirata, S., (2006) J Chem Phys, 125, p. 014109
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J Chem Phys, 123, p. 62206
Wanko, M., Hoffmann, M., Strodel, P., Koslowski, A., Thiel, W., Neese, F., Frauenheim, T., Elstner, M., (2005) J Phys Chem B, 109, p. 3606
Andruniow, T., Ferré, N., Olivucci, M., (2004) Proc Nat Acad Sci, 101, p. 17908
Sinicropi, A., Andruniow, T., Ferré, N., Basosi, R., Olivucci, M., (2005) J Am Chem Soc, 127, p. 11534
Toniolo, A., Olsen, S., Manohar, L., Martinez, T.T., (2004) Faraday Discuss, 127, p. 149
Bauernshmitt, R., Ahlrichs, R., (1996) Chem Phys Lett, 256, p. 454
Casida, M.E., Jamorski, C., Casida, K.C., Salahub, D.R., (1998) J Chem Phys, 108, p. 4439
Stratmann, R.E., Scuseria, G.E., Frisch, M.J., (1998) J Chem Phys, 109, p. 8218
Adamo, C., Scuseria, G., Barone, V., (1999) J Chem Phys, 111, p. 2889
Guillemoles, J.F., Barone, V., Joubert, L., Adamo, C., (2002) J Phys Chem A, 105, p. 11354
Improta, R., Barone, V., (2004) J Am Chem Soc, 126, p. 14320
Improta, R., Santoro, F., Dietl, C., Papastathopoulos, E., Gerber, G., (2004) Chem Phys Lett, 387, p. 509
Sanna, N., Chillemi, G., Grand, A., Castelli, S., Desideri, A., Barone, V., (2005) J Am Chem Soc, 127, p. 15429
Dierksen, M., Grimme, S., (2005) J Chem Phys, 122, p. 244101
Van Caillie, C., Amos, R.D., (1999) Chem Phys Lett, 308, p. 249
Furche, F., Ahlrichs, R., (2004) J Chem Phys, 117, p. 7433
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J Chem Phys, 124, p. 094107
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 EJ (2004) J Chem Phys 121:655 4L Tawada Y, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) J Chem Phys 120:8425Maitra, 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
Carlotto, S., Ferrante, C., Maggini, M., Polimeno, A., Barone, V., Benzi, C., submittedAdamo, C., Barone, V., (1999) J Chem Phys, 110, p. 6158
Bulliard, C., Allan, M., Wirtz, G., Haselbach, E., Zachariasse, K.A., (1999) J Phys Chem A, 103, p. 7766
Rappoport, D., Furche, F., (2004) J Am Chem Soc, 126, p. 1277
Mennucci, B., Toniolo, A., Tomasi, J., (2000) J Am Chem Soc, 122, p. 10621
Serrano-Andrés L, Merchán M, Roos BO, Lindh R (1995) J Am Chem Soc 117:3.198Parusel, A.B.J., Köhler, G., Nooijen, M., (1999) J Phys Chem A, 103, p. 4056
Levy, M., Perdew, J.P., (1993) Phys Rev B, 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Improta, R., Benzi, C., Barone, V., (2001) J Am Chem Soc, 123, p. 12568
Improta, R., Mele, F., Crescenzi, O., Benzi, C., Barone, V., (2002) J Am Chem Soc, 124, p. 7857
Langella, E., Improta, R., Barone, V., (2002) J Am Chem Soc, 124, p. 11531
Zhao, Y., Truhlar, D.G., (2005) J Chem Theory Comput, 1, p. 415
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem Phys, 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
Cossi, M., Barone, V., (2001) J Chem Phys, 115, p. 4708
Aguilar, M.A., (2001) J Phys Chem A, 105, p. 10393
Caricato, M., Ingrosso, F., Mennucci, B., Tomasi, J., (2005) J Chem Phys, 122, p. 154501
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J Chem Phys, 124, p. 124520
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
Lami, A., Petrongolo, C., Santoro, F., (2004) Conical intersections, electronic structure, dynamics and spectroscopy, , Domcke W, Yarkony DR, Koppel H eds, World Scientific, Singapore
Sharp, T.E., Rosenstock, H.M., (1964) J Chem Phys, 41, p. 3453
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2006) J Chem Phys, , submitted
Frisch, M.J., (2005) G03 development version, (C02). , Gaussian Inc. USA
Kosloff, R., (1996) Dynamics of molecules and chemical reactions, , Wyatt RE, Zhang JZH eds, Marcel Dekker, New York
Lanczos, C., (1950) Res Nat Bur Stand, 45, p. 225
Ferretti, A., Granucci, G., Lami, A., Persico, M., Villani, G., (1996) J Chem Phys, 104, p. 5517
Merchan, M., Serrano-Andres, L., (2003) J Am Chem Soc, 125, p. 8108
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J Am Chem Soc (Commun), 124, p. 6818
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem Rev, 104, p. 1977
Blancafort, L., (2006) J Am Chem Soc, 128, p. 210
Perun, S., Sobolewski, A.L., Domcke, W., (2005) J Am Chem Soc, 127, p. 6257
Matsika, S., (2004) J Phys Chem A, 108, p. 7584
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J Phys Chem B, 110, p. 12843
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J Am Chem Soc, 128, p. 16312
Gagliardi, L., Orlandi, G., Molina, V., Malmqvist, P.A., Roos, B., (2002) J Phys Chem A, 106, p. 7355
Hohlneicher, G., Wrzal, R., Lenoir, D., Frank, R., (1999) J Phys Chem A, 103, p. 8969
Vogt, G., Nuernberger, P., Gerber, G., Improta, R., Santoro, F., (2006) J Chem Phys, 125, p. 044513
Nuernberger, P., Vogt, G., Gerber, G., Improta, R., Santoro, F., (2006) J Chem Phys, 125, p. 044512
Marcus, R.A., (1956) J Chem Phys, 24, p. 4966
Marcus, R.A., (1982) Faraday Discuss Chem Soc, 74, p. 7
Marcus, R.A., Sutin, N., (1985) Biochim Biophys Acta, 811, p. 265
Cave, R.J., Newton, M.D., (1996) Chem Phys Lett, 249, p. 15
Fernandez, E., Blancafort, L., Olivucci, M., Robb, M.A., (2000) J Am Chem Soc, 122, p. 7528
Jolibois, F., Bearpark, M.J., Klein, S., Olivucci, M., Robb, M.A., (2000) J Am Chem Soc, 122, p. 5801
Blancafort, L., Jolibois, F., Olivucci, M., Robb, M.A., (2001) J Am Chem Soc, 123, p. 722
Sinicropi, A., Pischel, U., Basosi, R., Nau, W.M., Olivucci, M., (2000) Angew Chemie Int Ed, 39, p. 4582
Barone, V., Newton, M.D., Improta, R., (2006) J Phys Chem B, 110, p. 12632
Fantacci, S., Migani, A., Olivucci, M., (2004) J Phys Chem A, 108, p. 1208
Rohetgi-Mukherjee, K.R., Fundamentals of photo-chemistry (1978) Wiley Eastern Edited, , New Delhi
Hoffmann, M., Wanko, M., Strodel, P., Konig, P.H., Frauenheim, T., Schulten, K., Thiel, W., Elstner, M., (2006) J Am Chem Soc, 128, p. 10808
Grozema, F.C., Swart, M., Zijlstra, R.W.J., Piet, J.J., Siebbeles, L.D.A., van Duijnen, P.T., (2005) J Am Chem Soc, 127, p. 11019
Groenhof, G., Bouxin-Cademartory, M., Hess, B., de Visser, S.P., Berendsen, H.J.C., Olivucci, M., Mark, A.E., Robb, M.A., (2004) J Am Chem Soc, 126, p. 4228
Vreven, T., Byun, K.S., Komaromi, I., Dapprich, S., Montgomery Jr, J.A., Morokuma, K., Frisch, M.J., (2006) J Chem Theory and Comput, 2, p. 815
Miyahara, T., Tokita, Y., Nakatsuji, H., (2001) J Phys Chem B, 105, p. 7341
(1995) Excited states and photo-chemistry of organic molecules VCH, , Klessinger M, MichlJ eds, 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
Miller, W. H., (2001) J Phys Chem A, 105, p. 2942
Beck, H., J ckle, A., Worth, G. A., Meyer, H. -D., (2000) Phys Rep, 324, p. 1
Casida, M. E., Jamorski, C., Casida, K. C., Salahub, D. R., (1998) J Chem Phys, 108, p. 4439
Stratmann, R. E., Scuseria, G. E., Frisch, M. J., (1998) J Chem Phys, 109, p. 8218
Guillemoles, J. F., Barone, V., Joubert, L., Adamo, C., (2002) J Phys Chem A, 105, p. 11354
Tozer, D. J., Amos, R. D., Handy, N. C., Roos, B. O., Serrano-Andres, L., (1999) Mol Phys, 97, p. 859
Maitra, N. T., (2005) J Chem Phys, 122, p. 234104
Serrano-Andr s L, Merch n M, Roos BO, Lindh R (1995) J Am Chem Soc 117: 3. 198Parusel, A. B. J., K hler, G., Nooijen, M., (1999) J Phys Chem A, 103, p. 4056
Lieb, E. H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Aguilar, M. A., (2001) J Phys Chem A, 105, p. 10393
Sharp, T. E., Rosenstock, H. M., (1964) J Chem Phys, 41, p. 3453
Frisch, M. J., (2005) G03 development version, (C02). , Gaussian Inc. USA
Marcus, R. A., (1956) J Chem Phys, 24, p. 4966
Marcus, R. A., (1982) Faraday Discuss Chem Soc, 74, p. 7
Marcus, R. A., Sutin, N., (1985) Biochim Biophys Acta, 811, p. 265
Cave, R. J., Newton, M. D., (1996) Chem Phys Lett, 249, p. 15
Grozema, F. C., Swart, M., Zijlstra, R. W. J., Piet, J. J., Siebbeles, L. D. A., van Duijnen, P. T., (2005) J Am Chem Soc, 127, p. 11019
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.537, 5-year impact factor: 2.564
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34247564646&partnerID=40&md5=88732cae510358b1657ab8dbcb7f0e59
Keywords: Dynamics, Excited States, Quantum Mechanical Calculations, Solution, Time-Dependent Density Functional Theory,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ric. del Via Moruzzi, 1, Pisa 56124, Italy
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, Napoli 80126, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, Napoli 80134, Italy
References:
(1998) Structure and dynamics of electronic excited states, , Laane J, Takahashi H, Bandrauk AD eds, Springer, Berlin Heidelberg New Yor
(1995) Excited states and photo-chemistry of organic molecules VCH, , Klessinger M, MichlJ eds, 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
Assion, A., Baumert, T., Bergt, M., Brixner, T., Kiefer, B., Seyfried, W., Strehle, M., Gerber, G., (1998) Science, 282, p. 919
Olivucci M, Sinicropi A (2005) Computational photochemistry In: Olivucci M (ed) Computational photochemistry, 16. Elsevier, AmsterdamDreuw, A., Head-Gordon, M., (2005) Chem Rev, 105, p. 4009
Andersson, K., Roos, B.O., (1995) Modern electronic structure theory, 1, p. 55. , Yarkony ed, World Scientific, New York, p
Lami, A., Villani, G., Theor Chem Acc, , this issue
Miller, W.H., (2001) J Phys Chem A, 105, p. 2942
Beck, H., Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys Rep, 324, p. 1
Granucci, G., Persico, M., Toniolo, A., (2001) J Chem Phys, 114, p. 10608
Olivucci, M., Lami, A., Santoro, F., (2005) Angew Chem, 44, p. 5118
Berger, R., Fischer, C., Klessinger, M., (1998) J Phys Chem A, 102, p. 7157
Grimme, S., (2004) Rev Comp Chem, 20, p. 153
Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S., Hirata, S., (2006) J Chem Phys, 125, p. 014109
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J Chem Phys, 123, p. 62206
Wanko, M., Hoffmann, M., Strodel, P., Koslowski, A., Thiel, W., Neese, F., Frauenheim, T., Elstner, M., (2005) J Phys Chem B, 109, p. 3606
Andruniow, T., Ferré, N., Olivucci, M., (2004) Proc Nat Acad Sci, 101, p. 17908
Sinicropi, A., Andruniow, T., Ferré, N., Basosi, R., Olivucci, M., (2005) J Am Chem Soc, 127, p. 11534
Toniolo, A., Olsen, S., Manohar, L., Martinez, T.T., (2004) Faraday Discuss, 127, p. 149
Bauernshmitt, R., Ahlrichs, R., (1996) Chem Phys Lett, 256, p. 454
Casida, M.E., Jamorski, C., Casida, K.C., Salahub, D.R., (1998) J Chem Phys, 108, p. 4439
Stratmann, R.E., Scuseria, G.E., Frisch, M.J., (1998) J Chem Phys, 109, p. 8218
Adamo, C., Scuseria, G., Barone, V., (1999) J Chem Phys, 111, p. 2889
Guillemoles, J.F., Barone, V., Joubert, L., Adamo, C., (2002) J Phys Chem A, 105, p. 11354
Improta, R., Barone, V., (2004) J Am Chem Soc, 126, p. 14320
Improta, R., Santoro, F., Dietl, C., Papastathopoulos, E., Gerber, G., (2004) Chem Phys Lett, 387, p. 509
Sanna, N., Chillemi, G., Grand, A., Castelli, S., Desideri, A., Barone, V., (2005) J Am Chem Soc, 127, p. 15429
Dierksen, M., Grimme, S., (2005) J Chem Phys, 122, p. 244101
Van Caillie, C., Amos, R.D., (1999) Chem Phys Lett, 308, p. 249
Furche, F., Ahlrichs, R., (2004) J Chem Phys, 117, p. 7433
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J Chem Phys, 124, p. 094107
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 EJ (2004) J Chem Phys 121:655 4L Tawada Y, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) J Chem Phys 120:8425Maitra, 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
Carlotto, S., Ferrante, C., Maggini, M., Polimeno, A., Barone, V., Benzi, C., submittedAdamo, C., Barone, V., (1999) J Chem Phys, 110, p. 6158
Bulliard, C., Allan, M., Wirtz, G., Haselbach, E., Zachariasse, K.A., (1999) J Phys Chem A, 103, p. 7766
Rappoport, D., Furche, F., (2004) J Am Chem Soc, 126, p. 1277
Mennucci, B., Toniolo, A., Tomasi, J., (2000) J Am Chem Soc, 122, p. 10621
Serrano-Andrés L, Merchán M, Roos BO, Lindh R (1995) J Am Chem Soc 117:3.198Parusel, A.B.J., Köhler, G., Nooijen, M., (1999) J Phys Chem A, 103, p. 4056
Levy, M., Perdew, J.P., (1993) Phys Rev B, 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Improta, R., Benzi, C., Barone, V., (2001) J Am Chem Soc, 123, p. 12568
Improta, R., Mele, F., Crescenzi, O., Benzi, C., Barone, V., (2002) J Am Chem Soc, 124, p. 7857
Langella, E., Improta, R., Barone, V., (2002) J Am Chem Soc, 124, p. 11531
Zhao, Y., Truhlar, D.G., (2005) J Chem Theory Comput, 1, p. 415
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem Phys, 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
Cossi, M., Barone, V., (2001) J Chem Phys, 115, p. 4708
Aguilar, M.A., (2001) J Phys Chem A, 105, p. 10393
Caricato, M., Ingrosso, F., Mennucci, B., Tomasi, J., (2005) J Chem Phys, 122, p. 154501
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J Chem Phys, 124, p. 124520
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
Lami, A., Petrongolo, C., Santoro, F., (2004) Conical intersections, electronic structure, dynamics and spectroscopy, , Domcke W, Yarkony DR, Koppel H eds, World Scientific, Singapore
Sharp, T.E., Rosenstock, H.M., (1964) J Chem Phys, 41, p. 3453
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2006) J Chem Phys, , submitted
Frisch, M.J., (2005) G03 development version, (C02). , Gaussian Inc. USA
Kosloff, R., (1996) Dynamics of molecules and chemical reactions, , Wyatt RE, Zhang JZH eds, Marcel Dekker, New York
Lanczos, C., (1950) Res Nat Bur Stand, 45, p. 225
Ferretti, A., Granucci, G., Lami, A., Persico, M., Villani, G., (1996) J Chem Phys, 104, p. 5517
Merchan, M., Serrano-Andres, L., (2003) J Am Chem Soc, 125, p. 8108
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J Am Chem Soc (Commun), 124, p. 6818
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem Rev, 104, p. 1977
Blancafort, L., (2006) J Am Chem Soc, 128, p. 210
Perun, S., Sobolewski, A.L., Domcke, W., (2005) J Am Chem Soc, 127, p. 6257
Matsika, S., (2004) J Phys Chem A, 108, p. 7584
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J Phys Chem B, 110, p. 12843
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J Am Chem Soc, 128, p. 16312
Gagliardi, L., Orlandi, G., Molina, V., Malmqvist, P.A., Roos, B., (2002) J Phys Chem A, 106, p. 7355
Hohlneicher, G., Wrzal, R., Lenoir, D., Frank, R., (1999) J Phys Chem A, 103, p. 8969
Vogt, G., Nuernberger, P., Gerber, G., Improta, R., Santoro, F., (2006) J Chem Phys, 125, p. 044513
Nuernberger, P., Vogt, G., Gerber, G., Improta, R., Santoro, F., (2006) J Chem Phys, 125, p. 044512
Marcus, R.A., (1956) J Chem Phys, 24, p. 4966
Marcus, R.A., (1982) Faraday Discuss Chem Soc, 74, p. 7
Marcus, R.A., Sutin, N., (1985) Biochim Biophys Acta, 811, p. 265
Cave, R.J., Newton, M.D., (1996) Chem Phys Lett, 249, p. 15
Fernandez, E., Blancafort, L., Olivucci, M., Robb, M.A., (2000) J Am Chem Soc, 122, p. 7528
Jolibois, F., Bearpark, M.J., Klein, S., Olivucci, M., Robb, M.A., (2000) J Am Chem Soc, 122, p. 5801
Blancafort, L., Jolibois, F., Olivucci, M., Robb, M.A., (2001) J Am Chem Soc, 123, p. 722
Sinicropi, A., Pischel, U., Basosi, R., Nau, W.M., Olivucci, M., (2000) Angew Chemie Int Ed, 39, p. 4582
Barone, V., Newton, M.D., Improta, R., (2006) J Phys Chem B, 110, p. 12632
Fantacci, S., Migani, A., Olivucci, M., (2004) J Phys Chem A, 108, p. 1208
Rohetgi-Mukherjee, K.R., Fundamentals of photo-chemistry (1978) Wiley Eastern Edited, , New Delhi
Hoffmann, M., Wanko, M., Strodel, P., Konig, P.H., Frauenheim, T., Schulten, K., Thiel, W., Elstner, M., (2006) J Am Chem Soc, 128, p. 10808
Grozema, F.C., Swart, M., Zijlstra, R.W.J., Piet, J.J., Siebbeles, L.D.A., van Duijnen, P.T., (2005) J Am Chem Soc, 127, p. 11019
Groenhof, G., Bouxin-Cademartory, M., Hess, B., de Visser, S.P., Berendsen, H.J.C., Olivucci, M., Mark, A.E., Robb, M.A., (2004) J Am Chem Soc, 126, p. 4228
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Excited state properties of sizable molecules in solution: From structure to reactivity
We review some recent advances in quantum mechanical methods devised specifically for the study of excited electronic state of large size molecules in solution. The adopted theoretical/computational framework is rooted in the density functional theory (DFT) and its time-dependent extension (TD-DFT) for the characterization of ground and excited states, in the polarizable continuum model (PCM) for the treatment of bulk solvent effects, and in time-dependent quantum mechanical methods for chemical dynamics. Selected applications to the simulation of absorption spectra, to the interpretation of time-resolved experiments, and to the computation of dissociative electron transfer rates are presented and discussed. © Springer-Verlag 2007.
We review some recent advances in quantum mechanical methods devised specifically for the study of excited electronic state of large size molecules in solution. The adopted theoretical/computational framework is rooted in the density functional theory (DFT) and its time-dependent extension (TD-DFT) for the characterization of ground and excited states, in the polarizable continuum model (PCM) for the treatment of bulk solvent effects, and in time-dependent quantum mechanical methods for chemical dynamics. Selected applications to the simulation of absorption spectra, to the interpretation of time-resolved experiments, and to the computation of dissociative electron transfer rates are presented and discussed. © Springer-Verlag 2007.
Excited state properties of sizable molecules in solution: From structure to reactivity
Excited state properties of sizable molecules in solution: From structure to reactivity
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Ciaco S, Gavvala K, Greiner V, Mazzoleni V, Didier P, Ruff M, Martinez-fernandez L, Improta R, Mély Y
* Thienoguanosine brightness in DNA duplexes is governed by the localization of itsππ* excitation in the lowest energy absorption band (16 views)
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Lizondo-aranda P, Martínez-fernández L, Miranda MA, Improta R, Gustavsson T, Lhiaubet-vallet V
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Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
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Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (12 views)
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Impact Factor: 5.236
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Yaghoubi Jouybari M, Liu Y, Improta R, Santoro F
* Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study (41 views)
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Impact Factor: 5.313
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Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (44 views)
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Martinez-fernandez L, Improta R
* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (152 views)
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Impact Factor: 3.427
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Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (620 views)
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
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Impact Factor: 14.357
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Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (294 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
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Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (178 views)
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Impact Factor: 4.123
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Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (388 views) (PDF 242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
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Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (211 views)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (588 views)
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Impact Factor: 3.187
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Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (441 views)
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Impact Factor: 2.883
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (360 views)
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Impact Factor: 5.731
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (275 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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Improta R, Vitagliano L, Esposito L
* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (271 views)
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (304 views)
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Impact Factor: 5.696
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (360 views)
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Impact Factor: 10.677
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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
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Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
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Impact Factor: 2.233
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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 (418 views)
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Impact Factor: 5.389
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
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Impact Factor: 9.907
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (348 views)
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Impact Factor: 13.455
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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (719 views)
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Impact Factor: 4.092
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Picconi D, Barone V, Lami A, Santoro F, Improta R
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Impact Factor: 3.412
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
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Impact Factor: 3.603
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Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
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Impact Factor: 4.524
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (258 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (270 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Improta R, Barone V
* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (219 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (278 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (241 views)
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Impact Factor: 8.58
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Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (343 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (215 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (286 views)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (365 views)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
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Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (276 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (178 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (225 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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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 (415 views)
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Impact Factor: 7.696
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* Thienoguanosine brightness in DNA duplexes is governed by the localization of itsππ* excitation in the lowest energy absorption band (16 views)
Methods Appl Fluoresc (ISSN: 2050-6120linking), 2022 May 5; 10(3): N/D-N/D.
Impact Factor: 2.79
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Lizondo-aranda P, Martínez-fernández L, Miranda MA, Improta R, Gustavsson T, Lhiaubet-vallet V
* The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations (6 views)
J Phys Chem Lett (ISSN: 1948-7185linking), 2022 Jan 13; 13(1): 251-257.
Impact Factor: 6.475
View Export to BibTeX Export to EndNote
Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (13 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (12 views)
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Impact Factor: 5.236
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Yaghoubi Jouybari M, Liu Y, Improta R, Santoro F
* Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study (41 views)
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2020 Sep 8; 16(9): 5792-5808.
Impact Factor: 5.313
View Export to BibTeX Export to EndNote
Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (44 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2020 Feb 13; 25(4): N/D-N/D.
Impact Factor: 3.267
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Martinez-fernandez L, Improta R
* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (152 views)
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Impact Factor: 3.427
View Export to BibTeX Export to EndNote
Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (620 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
View Export to BibTeX Export to EndNote
Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (294 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
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Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (178 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.
Impact Factor: 4.123
View Export to BibTeX Export to EndNote
Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (388 views) (PDF 242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (211 views)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
View Export to BibTeX Export to EndNote
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (588 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207linking), 2015; 119(24): 7491-7502.
Impact Factor: 3.187
View Export to BibTeX Export to EndNote
Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (441 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
View Export to BibTeX Export to EndNote
Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (360 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (275 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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Improta R, Vitagliano L, Esposito L
* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (271 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2014; 9(1): N/D-N/D.
Impact Factor: 3.234
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (304 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (360 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (394 views)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (414 views)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
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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 (418 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (287 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (348 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (719 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (270 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (350 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
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Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (280 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (258 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (270 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Improta R, Barone V
* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (219 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (278 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (241 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (343 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (215 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (286 views)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (365 views)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (276 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (178 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (225 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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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 (415 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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42 Records (41 excluding Abstracts).
Total impact factor: 224.187 (220.095 excluding Abstracts).
Total 5 year impact factor: 229.295 (224.758 excluding Abstracts).
Total impact factor: 224.187 (220.095 excluding Abstracts).
Total 5 year impact factor: 229.295 (224.758 excluding Abstracts).
243 views. Last view on Saturday 14 January 2023, 19:25:26
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