Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case(243 views visite) Santoro F, Barone V, Improta R
Keywords Parole chiave: Cytosine, Excited States, Nucleic Acids, Stacking, Time-Dependent Density Functional Theory, Charge Transfer, Cytosine Dimers, Stacked Nucleobases, Polymer, Article, Chemical Model, Chemical Structure, Chemistry, Comparative Study, Dimerization, Quantum Theory, Molecular,
Affiliations Affiliazioni: *** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR, Via Moruzzi, 1, I-56124 Pisa, Italy Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 6, I-80134 Napoli, Italy
Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem Phys Lett, 393, p. 51
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J Chem Phys, 120, p. 8425
Truhlar, D. G. J Chem Theory Comput 2006, 2, 364Adamo, C., Scuseria, G.E., Barone, V., (2000) J Chem Phys, 111, p. 2889
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
Frisch, M. J, Tracks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Vreven, T. Jr, Scalmani, G, Kudin, K. N, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Li, X, Hratchian, H. P, Peralta, J. E, Izmaylov, A. E
Heyd, J. J, Brothers, E, Staroverov, V, Zheng, G, Kobayashi, R, Normand, J, Burant, J. C, Millam, J. M, Klene, M, Knox, J. E, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, CiMerchan, M., Serrano-Andrés, L., (2003) J Am Chem Soc, 125, p. 8108
Kistler, K.A., Matsika, S., (2007) J Phys Chem A, 111, p. 2650
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M., (2002) J Am Chem Soc, 124, p. 6818
Sobolewski, A.L., Domcke, W., (2004) Phys Chem Chem Phys, 6, p. 2763
Tomic, K., Jörg, T., Marian, C.M., (2005) J Phys Chem A, 109, p. 8410
Fuelscher, M.P., Roos, B.O., (1995) J Am Chem Soc, 117, p. 2089
Kamiya, M., Tsuneda, T., Hirao, K., (2002) J Chem Phys, 117, p. 6010
Chattopadhyay A, Cogdell R, Crespo-hernandez CE, Datta A, De A, Haacke S, Hariharan M, Helliwell J, Hughes A, Improta R, Jones M, Joseph J, Karsili T, Kohler B, Krishnan R, Kuriakose A, L , M , Markovitsi D, Medhi H, Periyasamy G, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Schapiro I, Schertler GFX, Schlichting I, Segarra-marti J, Swaminathan R, V , V , Van Grondelle R, Venkatraman RK, Venkatramani R, Watts A * Light induced charge and energy transport in nucleic acids and proteins: general discussion(121 visite) Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 153-180. Impact Factor:4.194 DettagliEsporta in BibTeXEsporta in EndNote
Chandra A, Cogdell R, Crespo-hernandez CE, Datta A, Giussani A, Haacke S, Helliwell J, Improta R, Jayasree RS, Jones M, Karsili T, Kohler B, L , M , Mandal I, Markovitsi D, Medhi H, Mishra PP, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Schapiro I, Schlichting I, Segarra-marti J, Sharma A, V , V , Van Grondelle R, Watts A * Light induced damage and repair in nucleic acids and proteins: general discussion(102 visite) Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 389-408. Impact Factor:4.194 DettagliEsporta in BibTeXEsporta in EndNote
Bhat V, Cogdell R, Crespo-hernández CE, Datta A, De A, Haacke S, Helliwell J, Improta R, Joseph J, Karsili T, Kohler B, Krishnan R, Mahil LM, Lewis F, Mandal I, Markovitsi D, Mishra PP, Paul S, Periyasamy G, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Sasikumar D, Schapiro I, Schertler GFX, Schlichting I, Segarra-martí J, Swaminathan R, Vishnu V, Van Grondelle R, Varghese R, Venkatramani R * Photocrosslinking between nucleic acids and proteins: general discussion(110 visite) Faraday Discussions, 2018; N/D: N/D-N/D. Impact Factor:3.427 DettagliEsporta in BibTeXEsporta in EndNote
103 Records (98 escludendo Abstract e Conferenze). Impact factor totale: 475.119 (462.689 escludendo Abstract e Conferenze). Impact factor a 5 anni totale: 481.646 (466.276 escludendo Abstract e Conferenze).
Last modified by Ultima modifica di Marco Comerci on in data Sunday 12 July 2020, 13:15:03 243 views visite. Last view on Ultima visita in data Friday 26 February 2021, 2:59:11