168
L. González et al.
55. I. Tavernelli, E. Tapavicza, U. Rothlisberger, Nonadiabatic coupling vectors within linear
response time-dependent density functional theory. J. Chem. Phys. 130, 124107 (2009)
56. M.S. Topaler, T.C. Allison, D.W. Schwenke, D.G. Truhlar, What is the best semiclassical
method for photochemical dynamics of systems with conical intersections? J. Chem. Phys.
109, 3321–3345 (1998)
57. G.A. Worth, M.A. Robb, Applying Direct Molecular Dynamics to Non-adiabatic Systems
(Wiley, New York, 2003), pp. 355–431
58. M. Barbatti, Nonadiabatic dynamics with trajectory surface hopping method. WIREs Comput. Mol. Sci. 1, 620–633 (2011)
59. S. Garashchuk, V.A. Rassolov, G.C. Schatz, Semiclassical nonadiabatic dynamics based on
quantum trajectories for the O( 3 P , 1 D) + H 2 system. J. Chem. Phys. 124, 244307 (2006)
60. W. Hu, G. Lendvay, B. Maiti, G.C. Schatz, Trajectory surface hopping study of the o(3p) +
ethylene reaction dynamics. J. Phys. Chem. A 112, 2093–2103 (2008)
61. I. Tavernelli, B.F.E. Curchod, U. Rothlisberger, Nonadiabatic molecular dynamics with solvent effects: a LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water. Chem.
Phys. 391, 101–109 (2011)
62. M. Odelius, C. Ribbing, J. Kowalewski, Molecular dynamics simulation of the zero-field
splitting fluctuations in aqueous Ni(II). J. Chem. Phys. 103, 1800–1811 (1995)
63. D.S.N. Parker, R.S. Minns, T.J. Penfold, G.A. Worth, H.H. Fielding, Ultrafast dynamics of
the s1 excited state of benzene. Chem. Phys. Lett. 469, 43–47 (2009)
64. R.S. Minns, D.S.N. Parker, T.J. Penfold, G.A. Worth, H.H. Fielding, Competing ultrafast
intersystem crossing and internal conversion in the “channel 3” region of benzene. Phys.
Chem. Chem. Phys. 12, 15607–15615 (2010)
65. B. Fu, B.C. Shepler, J.M. Bowman, Three-state trajectory surface hopping studies of the
photodissociation dynamics of formaldehyde on ab initio potential energy surfaces. J. Am.
Chem. Soc. 133, 7957–7968 (2011)
66. K. Yamashita, K. Morokuma, Theoretical study of laser-catalyzed Na + HCl reaction:
a possibility of transition state spectroscopy. Chem. Phys. Lett. 169, 263–268 (1990)
67. H. Gai, G.A. Voth, A computer simulation method for studying the ablation of polymer
surfaces by ultraviolet laser radiation. J. Appl. Phys. 71, 1415–1420 (1992)
68. M. Thachuk, M.Y. Ivanov, D.M. Wardlaw, A semiclassical approach to intense-field abovethreshold dissociation in the long wavelength limit. J. Chem. Phys. 105, 4094–4104 (1996)
69. K. Yagi, K. Takatsuka, Nonadiabatic chemical dynamics in an intense laser field: electronic
wave packet coupled with classical nuclear motions. J. Chem. Phys. 123, 224103 (2005)
70. G.A. Jones, A. Acocella, F. Zerbetto, On-the-fly, electric-field-driven, coupled electronnuclear dynamics. J. Phys. Chem. A 112, 9650–9656 (2008)
71. R. Mitri´ c, J. Petersen, V. Bonaˇ ci´ c-Koutecký, Laser-field-induced surface-hopping method for
the simulation and control of ultrafast photodynamics. Phys. Rev. A 79, 053416 (2009)
72. I. Tavernelli, B.F.E. Curchod, U. Rothlisberger, Mixed quantum-classical dynamics with
time-dependent external fields: a time-dependent density-functional-theory approach. Phys.
Rev. A 81, 052508 (2010)
73. B.F.E. Curchod, T.J. Penfold, U. Rothlisberger, I. Tavernelli, Local control theory in
trajectory-based nonadiabatic dynamics. Phys. Rev. A 84, 042507 (2011)
74. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González, SHARC—ab initio
molecular dynamics with surface hopping in the adiabatic representation including arbitrary
couplings. J. Chem. Theory Comput. 7, 1253–1258 (2011)
75. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González, Correction to
SHARC: ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings [J. Chem. Theory Comput. 2011, 7, 1253–1258]. J. Chem.
Theory Comput. 8, 374 (2012)
76. J. Petersen, R. Mitri´ c, V. Bonaˇ ci´ c-Koutecký, J. Wolf, J. Roslund, H. Rabitz, How shaped light
discriminates nearly identical biochromophores. Phys. Rev. Lett. 105, 073003 (2010)
77. R. Mitri´ c, J. Petersen, M. Wohlgemuth, U. Werner, V. Bonaˇ ci´ c-Koutecký, Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag 3 . Phys. Chem.
L. González et al.
55. I. Tavernelli, E. Tapavicza, U. Rothlisberger, Nonadiabatic coupling vectors within linear
response time-dependent density functional theory. J. Chem. Phys. 130, 124107 (2009)
56. M.S. Topaler, T.C. Allison, D.W. Schwenke, D.G. Truhlar, What is the best semiclassical
method for photochemical dynamics of systems with conical intersections? J. Chem. Phys.
109, 3321–3345 (1998)
57. G.A. Worth, M.A. Robb, Applying Direct Molecular Dynamics to Non-adiabatic Systems
(Wiley, New York, 2003), pp. 355–431
58. M. Barbatti, Nonadiabatic dynamics with trajectory surface hopping method. WIREs Comput. Mol. Sci. 1, 620–633 (2011)
59. S. Garashchuk, V.A. Rassolov, G.C. Schatz, Semiclassical nonadiabatic dynamics based on
quantum trajectories for the O( 3 P , 1 D) + H 2 system. J. Chem. Phys. 124, 244307 (2006)
60. W. Hu, G. Lendvay, B. Maiti, G.C. Schatz, Trajectory surface hopping study of the o(3p) +
ethylene reaction dynamics. J. Phys. Chem. A 112, 2093–2103 (2008)
61. I. Tavernelli, B.F.E. Curchod, U. Rothlisberger, Nonadiabatic molecular dynamics with solvent effects: a LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water. Chem.
Phys. 391, 101–109 (2011)
62. M. Odelius, C. Ribbing, J. Kowalewski, Molecular dynamics simulation of the zero-field
splitting fluctuations in aqueous Ni(II). J. Chem. Phys. 103, 1800–1811 (1995)
63. D.S.N. Parker, R.S. Minns, T.J. Penfold, G.A. Worth, H.H. Fielding, Ultrafast dynamics of
the s1 excited state of benzene. Chem. Phys. Lett. 469, 43–47 (2009)
64. R.S. Minns, D.S.N. Parker, T.J. Penfold, G.A. Worth, H.H. Fielding, Competing ultrafast
intersystem crossing and internal conversion in the “channel 3” region of benzene. Phys.
Chem. Chem. Phys. 12, 15607–15615 (2010)
65. B. Fu, B.C. Shepler, J.M. Bowman, Three-state trajectory surface hopping studies of the
photodissociation dynamics of formaldehyde on ab initio potential energy surfaces. J. Am.
Chem. Soc. 133, 7957–7968 (2011)
66. K. Yamashita, K. Morokuma, Theoretical study of laser-catalyzed Na + HCl reaction:
a possibility of transition state spectroscopy. Chem. Phys. Lett. 169, 263–268 (1990)
67. H. Gai, G.A. Voth, A computer simulation method for studying the ablation of polymer
surfaces by ultraviolet laser radiation. J. Appl. Phys. 71, 1415–1420 (1992)
68. M. Thachuk, M.Y. Ivanov, D.M. Wardlaw, A semiclassical approach to intense-field abovethreshold dissociation in the long wavelength limit. J. Chem. Phys. 105, 4094–4104 (1996)
69. K. Yagi, K. Takatsuka, Nonadiabatic chemical dynamics in an intense laser field: electronic
wave packet coupled with classical nuclear motions. J. Chem. Phys. 123, 224103 (2005)
70. G.A. Jones, A. Acocella, F. Zerbetto, On-the-fly, electric-field-driven, coupled electronnuclear dynamics. J. Phys. Chem. A 112, 9650–9656 (2008)
71. R. Mitri´ c, J. Petersen, V. Bonaˇ ci´ c-Koutecký, Laser-field-induced surface-hopping method for
the simulation and control of ultrafast photodynamics. Phys. Rev. A 79, 053416 (2009)
72. I. Tavernelli, B.F.E. Curchod, U. Rothlisberger, Mixed quantum-classical dynamics with
time-dependent external fields: a time-dependent density-functional-theory approach. Phys.
Rev. A 81, 052508 (2010)
73. B.F.E. Curchod, T.J. Penfold, U. Rothlisberger, I. Tavernelli, Local control theory in
trajectory-based nonadiabatic dynamics. Phys. Rev. A 84, 042507 (2011)
74. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González, SHARC—ab initio
molecular dynamics with surface hopping in the adiabatic representation including arbitrary
couplings. J. Chem. Theory Comput. 7, 1253–1258 (2011)
75. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González, Correction to
SHARC: ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings [J. Chem. Theory Comput. 2011, 7, 1253–1258]. J. Chem.
Theory Comput. 8, 374 (2012)
76. J. Petersen, R. Mitri´ c, V. Bonaˇ ci´ c-Koutecký, J. Wolf, J. Roslund, H. Rabitz, How shaped light
discriminates nearly identical biochromophores. Phys. Rev. Lett. 105, 073003 (2010)
77. R. Mitri´ c, J. Petersen, M. Wohlgemuth, U. Werner, V. Bonaˇ ci´ c-Koutecký, Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag 3 . Phys. Chem.