The absorption spectrum of cytosine tautomers: Beyond the static approach

Journal of Chemical Theory and Computation

Volumn 8, Issue 1, 2012, Pages 235-244

  Domingo, Alex ^a   Rodríguez Fortea, Antonio ^a   De Graaf, Coen ^a,b  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84855679035     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct2007023     Document Type: Article

References (74)

1. Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hernández, C. E.; Kohler, B. Annu. Rev. Phys. Chem. 2009, 60, 217-239. PMID: 19012538.
2. Crespo-Hernández, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977-2020. PMID: 15080719
3. Merchán, M.; Serrano-Andrés, L. J. Am. Chem. Soc. 2003, 125, 8108-8109. PMID: 12837073.
4. Serrano-Andrés, L.; Merchán, M. THEOCHEM 2005, 729, 99-108. Proceedings of the 30th International Congress of Theoretical Chemists of Latin Expression, The 30th International Congress of Theoretical Chemists of Latin Expression
5. Merchán, M.; González-Luque, R.; Climent, T.; Serrano-Andrés, L.; Rodríguez, E.; Reguero, M.; Peláez, D. J. Phys. Chem. B 2006, 110, 26471-26476. PMID: 17181307.
6. González-Vázquez, J.; González, L. ChemPhysChem 2010, 11, 3617-3624
7. Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J.; Nachtigallova, D.; Lischka, H. Phys. Chem. Chem. Phys. 2011, 13, 6145-6155
8. Merchán, M.; Serrano-Andrés, L.; Robb, M. A.; Blancafort, L. J. Am. Chem. Soc. 2005, 127, 1820-1825. PMID: 15701017.
9. Blancafort, L. Photochem. Photobiol. 2007, 83, 603-610
10. Kosma, K.; Schröter, C.; Samoylova, E.; Hertel, I. V.; Schultz, T. J. Am. Chem. Soc. 2009, 131, 16939-16943, PMID: 19874018.
11. Clark, L. B.; Tinoco, I. J. Am. Chem. Soc. 1965, 87, 11-15
12. Clark, L. B.; Peschel, G. G.; Tinoco, I. J. Phys. Chem. 1965, 69, 3615-3618
13. Voelter, W.; Records, R.; Bunnenberg, E.; Djerassi, C. J. Am. Chem. Soc. 1968, 90, 6163-6170
14. Lewis, T. P.; Eaton, W. A. J. Am. Chem. Soc. 1971, 93, 2054-2056
15. Callis, P. R.; Simpson, W. J. Am. Chem. Soc. 1970, 92, 3593-3599
16. Zaloudek, F.; Novros, J. S.; Clark, L. B. J. Am. Chem. Soc. 1985, 107, 7344-7351
17. Matos, J. M. O.; Roos, B. O. J. Am. Chem. Soc. 1988, 110, 7664-7671
18. Petke, J. D.; Maggiora, G. M.; Christoffersen, R. E. J. Phys. Chem. 1992, 96, 6992-7001
19. Alyoubi, A. O.; Hilal, R. H. Biophys. Chem. 1995, 55, 231-237
20. Hug, W.; Tinoco, I. J. Am. Chem. Soc. 1973, 95, 2803-2813
21. Hug, W.; Tinoco, I. J. Am. Chem. Soc. 1974, 96, 665-673
22. Fülscher, M. P.; Roos, B. O. J. Am. Chem. Soc. 1995, 117, 2089-2095
23. Billinghurst, B. E.; Oladepo, S. A.; Loppnow, G. R. J. Phys. Chem. B 2009, 113, 7392-7397. PMID: 19438283.
24. Tomić, K.; Tatchen, J.; Marian, C. M. J. Phys. Chem. A 2005, 109, 8410-8418. PMID: 16834234.
25. Dreyfus, M.; Bensaude, O.; Dodin, G.; Dubois, J. E. J. Am. Chem. Soc. 1976, 98, 6338-6349
26. Szczesniak, M.; Szczepaniak, K.; Kwiatkowski, J. S.; KuBulat, K.; Person, W. B. J. Am. Chem. Soc. 1988, 110, 8319-8330
27. Brown, R. D.; Godfrey, P. D.; McNaughton, D.; Pierlot, A. P. J. Am. Chem. Soc. 1989, 111, 2308-2310
28. Feyer, V.; Plekan, O.; Richter, R.; Coreno, M.; de Simone, M.; Prince, K. C.; Trofimov, A. B.; Zaytseva, I. L.; Schirmer, J. J. Phys. Chem. A 2010, 114, 10270-10276
29. Bazso, G.; Tarczay, G.; Fogarasi, G.; Szalay, P. G. Phys. Chem. Chem. Phys. 2011, 13, 6799-6807
30. Pedone, A.; Biczysko, M.; Barone, V. ChemPhysChem 2010, 11, 1812-1832
31. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027-2094
32. Colominas, C.; Luque, F. J.; Orozco, M. J. Am. Chem. Soc. 1996, 118, 6811-6821
33. Sambrano, J. R.; de Souza, A. R.; Queralt, J. J.; Andrés, J. Chem. Phys. Lett. 2000, 317, 437-443
34. Mercier, Y.; Santoro, F.; Reguero, M.; Improta, R. J. Phys. Chem. B 2008, 112, 10769-10772. PMID: 18700794.
35. Improta, R.; Barone, V. THEOCHEM 2009, 914, 87-93. Time-dependent density-functional theory for molecules and molecular solids
36. Shukla, M. K.; Leszczynski, J. J. Phys. Chem. A 2002, 106, 11338-11346
37. Broo, A.; Holmén, A. J. Phys. Chem. A 1997, 101, 3589-3600
38. Kowalski, K.; Valiev, M. J. Phys. Chem. A 2008, 112, 5538-5541. PMID: 18505240.
39. Brancato, G.; Rega, N.; Barone, V. Chem. Phys. Lett. 2010, 500, 104-110
40. Watson, J. D.; Crick, F. H. C. Nature 1953, 171, 737-738
41. Olaso-González, G.; Roca-Sanjuán, D.; Serrano- Andrés, L.; Merchán, M. J. Chem. Phys. 2006, 125, 231102
42. Kostko, O.; Bravaya, K.; Krylov, A.; Ahmed, M. Phys. Chem. Chem. Phys. 2010, 12, 2860-2872
43. Barbatti, M. Phys. Chem. Chem. Phys. 2011, 13, 4686-4692
44. Isayev, O.; Furmanchuk, A.; Shishkin, O. V.; Gorb, L.; Leszczynski, J. J. Phys. Chem. B 2007, 111, 3476-3480. PMID: 17388492.
45. Schyman, P.; Laaksonen, A.; Hugosson, H. W. Chem. Phys. Lett. 2008, 462, 289-294
46. Lawson Daku, L. M.; Linares, J.; Boillot, M.-L. Phys. Chem. Chem. Phys. 2010, 12, 6107-6123
47. Manzoni, V.; Lyra, M. L.; Gester, R. M.; Coutinho, K.; Canuto, S. Phys. Chem. Chem. Phys. 2010, 12, 14023-14033
48. Barone, V.; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G. Phys. Chem. Chem. Phys. 2010, 12, 10550-10561
49. Barone, V.; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G. Phys. Chem. Chem. Phys. 2011, 13, 2160-2166
50. Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101
51. Barbatti, M.; Aquino, A. J. A.; Lischka, H. Phys. Chem. Chem. Phys. 2010, 12, 4959-4967
52. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474
53. Andersson, K.; Malmqvist, P.-A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218-1226
54. Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157-173
55. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Chem. Phys. 2001, 114, 5691-5701
56. Marx, D.; Hutter, J. Ab Initio Molecular Dynamics; Cambridge University Press: Cambridge, U.K., 2009.
57. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006
58. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
59. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
60. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
61. Nosé, S. J. Chem. Phys. 1984, 81, 511-519
62. Grossman, J. C.; Schwegler, E.; Draeger, E. W.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 120, 300-311
63. CPMD; IBM Corp.: Endicott, NY, 1990; MPI für Festkö rperforschung: Stuttgart, Germany, 1997.
64. Cremer, D.; Pople, J. A. J. Am. Chem. Soc. 1975, 97, 1354-1358
65. Boeyens, J. C. A. J. Chem. Crystallogr. 1978, 8, 317-320
66. Spek, A. L. Acta Crystallogr., Sect. D 2009, 65, 148-155
67. Roos, B. O.; Lindh, R.; Malmqvist, P.-A.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851-2858
68. Forsberg, N.; Malmqvist, P.-A. Chem. Phys. Lett. 1997, 274, 196-204
69. Malmqvist, P.-A.; Roos, B. O. Chem. Phys. Lett. 1989, 155, 189-194
70. Karlström, G.; Lindh, R.; Malmqvist, P.-A.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239. Proceedings of the Symposium on Software Development for Process and Materials Design
71. Aquilante, F.; De Vico, L.; Ferré, N.; Ghigo, G.; Malmqvist, P.-A.; Neogrády, P.; Pedersen, T. B.; Pitoňák, M.; Reiher, M.; Roos, B. O.; Serrano-Andrés, L.; Urban, M.; Veryazov, V.; Lindh, R. J. Comput. Chem. 2010, 31, 224-247
72. Team, R. D. C. R: A Language and Environment for Statistical Computing. 2009. ISBN 3-900051-07-0.
73. Kessler, H. Angew. Chem., Int. Ed. 1970, 9, 219-235
74. Gagliardi, L.; Lindh, R.; Karlström, G. J. Chem. Phys. 2004, 121, 4494-4500