23. Wang L, Trivedi D, Prezhdo OV (2014) J Chem Theory Comput 10:3598
24. Fabiano E, Groenhof G, Thiel W (2008) Chem Phys 351:111
25. Kammerer CF, Lasser C (2008) J Chem Phys 128:144102
26. Lasser C, Swart T (2008) J Chem Phys 129:034302
27. Zhu C, Nakamura H, Nobusada K (2000) Phys Chem Chem Phys 2:557
28. Tully JC (1990) J Chem Phys 93:1061
29. Blais NC, Truhlar DG (1983) J Chem Phys 79:1334
30. Jaeger HM, Fischer S, Prezhdo OV (2012) J Chem Phys 137:22A545
31. Hammes-Schiffer S, Tully JC (1994) J Chem Phys 101:4657
32. Mitric ´ R, Werner U, Bonac ˇic ´-Koutecky ´ V (2008) J Chem Phys 129:164118
33. Pittner J, Lischka H, Barbatti M (2009) Chem Phys 356:147
34. Tapavicza E, Tavernelli I, Rothlisberger U (2007) Phys Rev Lett 98:023001
35. Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M (2014) J Chem
Theory Comput 10:1395
36. Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE (2014) J Chem Phys 141:024114
37. Granucci G, Persico M, Toniolo A (2001) J Chem Phys 114:10608
38. Plasser F, Granucci G, Pittner J, Barbatti M, Persico M, Lischka H (2012) J Chem Phys
137:22A514
39. Wang L, Prezhdo OV (2014) J Phys Chem Lett 5:713
40. Schwartz BJ, Bittner ER, Prezhdo OV, Rossky PJ (1996) J Chem Phys 104:5942
41. Zhu CY, Nangia S, Jasper AW, Truhlar DG (2004) J Chem Phys 121:7658
42. Akimov AV, Long R, Prezhdo OV (2014) J Chem Phys 140:194107
43. Granucci G, Persico M (2007) J Chem Phys 126:134114
44. Granucci G, Persico M, Zoccante A (2010) J Chem Phys 133:134111
45. Bajo JJ, Gonza ´lez-Va ´zquez J, Sola IR, Santamaria J, Richter M, Marquetand P, Gonza ´lez L
(2011) J Phys Chem A 116:2800
46. Granucci G, Persico M, Spighi G (2012) J Chem Phys 137:22A501
47. Jones GA, Acocella A, Zerbetto F (2008) J Phys Chem A 112:9650
48. Mitric R, Petersen J, Bonacic-Koutecky V (2009) Phys Rev A 79:053416
49. Tavernelli I, Curchod BFE, Rothlisberger U (2010) Phys Rev A 81:052508
50. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012527
51. Baer R (2002) Chem Phys Lett 364:75
52. Lopata K, Govind N (2011) J Chem Theory Comput 7:1344
53. Dobson JF, Bunner MJ, Gross EKU (1997) Phys Rev Lett 79:1905
54. Casida M (1995) In: Chong D (ed) Recent advances in density functional methods, part
I. World Scientific, Singapore, p 155
55. Dreuw A, Head-Gordon M (2005) Chem Rev 105:4009
56. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S, Seifert G
(1998) Phys Rev B 58:7260
57. Niehaus TA, Suhai S, Della Sala F, Lugli P, Elstner M, Seifert G, Frauenheim T (2001) Phys
Rev B 63:085108
58. Gonze X, Scheffler M (1999) Phys Rev Lett 82:4416
59. Go ¨rling A (1996) Phys Rev A 54:3912
60. Maitra NT (2006) J Chem Phys 125:014110
61. Akimov AV, Prezhdo OV (2013) J Chem Theory Comput 9:4959
62. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012525
63. Gao X, Peng Q, Niu Y, Wang D, Shuai Z (2012) Phys Chem Chem Phys 14:14207
64. Shenvi N, Roy S, Tully JC (2009) J Chem Phys 130:174107
65. Frank I, Hutter J, Marx D, Parrinello M (1998) J Chem Phys 108:4060
66. Doltsinis NL, Markwick PRL, Nieber H, Langer H (2008) In: Shukla MK, Leszczynski J
(eds) Radiation induced molecular phenomena in nucleic acids. Springer, The Netherlands, p
265
67. Ro ¨hrig UF, Guidoni L, Laio A, Frank I, Rothlisberger U (2004) J Am Chem Soc 126:15328
440
M. Barbatti and R. Crespo-Otero
24. Fabiano E, Groenhof G, Thiel W (2008) Chem Phys 351:111
25. Kammerer CF, Lasser C (2008) J Chem Phys 128:144102
26. Lasser C, Swart T (2008) J Chem Phys 129:034302
27. Zhu C, Nakamura H, Nobusada K (2000) Phys Chem Chem Phys 2:557
28. Tully JC (1990) J Chem Phys 93:1061
29. Blais NC, Truhlar DG (1983) J Chem Phys 79:1334
30. Jaeger HM, Fischer S, Prezhdo OV (2012) J Chem Phys 137:22A545
31. Hammes-Schiffer S, Tully JC (1994) J Chem Phys 101:4657
32. Mitric ´ R, Werner U, Bonac ˇic ´-Koutecky ´ V (2008) J Chem Phys 129:164118
33. Pittner J, Lischka H, Barbatti M (2009) Chem Phys 356:147
34. Tapavicza E, Tavernelli I, Rothlisberger U (2007) Phys Rev Lett 98:023001
35. Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M (2014) J Chem
Theory Comput 10:1395
36. Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE (2014) J Chem Phys 141:024114
37. Granucci G, Persico M, Toniolo A (2001) J Chem Phys 114:10608
38. Plasser F, Granucci G, Pittner J, Barbatti M, Persico M, Lischka H (2012) J Chem Phys
137:22A514
39. Wang L, Prezhdo OV (2014) J Phys Chem Lett 5:713
40. Schwartz BJ, Bittner ER, Prezhdo OV, Rossky PJ (1996) J Chem Phys 104:5942
41. Zhu CY, Nangia S, Jasper AW, Truhlar DG (2004) J Chem Phys 121:7658
42. Akimov AV, Long R, Prezhdo OV (2014) J Chem Phys 140:194107
43. Granucci G, Persico M (2007) J Chem Phys 126:134114
44. Granucci G, Persico M, Zoccante A (2010) J Chem Phys 133:134111
45. Bajo JJ, Gonza ´lez-Va ´zquez J, Sola IR, Santamaria J, Richter M, Marquetand P, Gonza ´lez L
(2011) J Phys Chem A 116:2800
46. Granucci G, Persico M, Spighi G (2012) J Chem Phys 137:22A501
47. Jones GA, Acocella A, Zerbetto F (2008) J Phys Chem A 112:9650
48. Mitric R, Petersen J, Bonacic-Koutecky V (2009) Phys Rev A 79:053416
49. Tavernelli I, Curchod BFE, Rothlisberger U (2010) Phys Rev A 81:052508
50. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012527
51. Baer R (2002) Chem Phys Lett 364:75
52. Lopata K, Govind N (2011) J Chem Theory Comput 7:1344
53. Dobson JF, Bunner MJ, Gross EKU (1997) Phys Rev Lett 79:1905
54. Casida M (1995) In: Chong D (ed) Recent advances in density functional methods, part
I. World Scientific, Singapore, p 155
55. Dreuw A, Head-Gordon M (2005) Chem Rev 105:4009
56. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S, Seifert G
(1998) Phys Rev B 58:7260
57. Niehaus TA, Suhai S, Della Sala F, Lugli P, Elstner M, Seifert G, Frauenheim T (2001) Phys
Rev B 63:085108
58. Gonze X, Scheffler M (1999) Phys Rev Lett 82:4416
59. Go ¨rling A (1996) Phys Rev A 54:3912
60. Maitra NT (2006) J Chem Phys 125:014110
61. Akimov AV, Prezhdo OV (2013) J Chem Theory Comput 9:4959
62. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012525
63. Gao X, Peng Q, Niu Y, Wang D, Shuai Z (2012) Phys Chem Chem Phys 14:14207
64. Shenvi N, Roy S, Tully JC (2009) J Chem Phys 130:174107
65. Frank I, Hutter J, Marx D, Parrinello M (1998) J Chem Phys 108:4060
66. Doltsinis NL, Markwick PRL, Nieber H, Langer H (2008) In: Shukla MK, Leszczynski J
(eds) Radiation induced molecular phenomena in nucleic acids. Springer, The Netherlands, p
265
67. Ro ¨hrig UF, Guidoni L, Laio A, Frank I, Rothlisberger U (2004) J Am Chem Soc 126:15328
440
M. Barbatti and R. Crespo-Otero