123. Tully, J.C., Preston, R.K.: Trajectory surface hopping approach to nonadiabatic molecular
collisions - reaction of h+ with d2. J. Chem. Phys. 55(2), 562 (1971)
124. Martinez, T.J.: Insights for light-driven molecular devices from ab initio multiple spawning
excited-state dynamics of organic and biological chromophores. Acc. Chem. Res. 39(2),
119–126 (2006)
125. Lasorne, B., Robb, M.A., Worth, G.A.: Direct quantum dynamics using variational multiconfiguration gaussian wavepackets. Implementation details and test case. Phys. Chem.
Chem. Phys. 9(25), 3210–3227 (2007)
126. Ruckenbauer, M., Barbatti, M., Mueller, T., Lischka, H.: Nonadiabatic photodynamics of a
retinal model in polar and nonpolar environment. J. Phys. Chem. A 117(13), 2790–2799
(2013)
127. Fabiano, E., Groenhof, G., Thiel, W.: Approximate switching algorithms for trajectory
surface hopping. Chem. Phys. 351(1–3), 111–116 (2008)
128. Fabiano, E., Keal, T.W., Thiel, W.: Implementation of surface hopping molecular dynamics
using semiempirical methods. Chem. Phys. 349, 334–347 (2008). doi:10.1016/j.chemphys.
2008.01.044
129. Warshel, A., Chu, Z.T., Hwang, J.K.: The dynamics of the primary event in rhodopsin
revisited. Chem. Phys. 158, 303–314 (1991)
130. Weingart, O., Schapiro, I., Buss, V.: Photochemistry of visual pigment chromophore models
by ab initio molecular dynamics. J. Phys. Chem. B 111(14), 3782–3788 (2007)
131. Toniolo, A., Olsen, S., Manohar, L., Martinez, T.J.: Conical intersection dynamics in
solution: the chromophore of green fluorescent protein. Faraday Discuss. 127, 149–163
(2004)
132. Scha ¨fer, L.V., Groenhof, G., Boggio-Pasqua, M., Robb, M.A., Grubmu ¨ller, H.: Chromophore
protonation state controls photoswitching of the fluoroprotein asfp595. PLoS Comput. Biol. 4
(3), e1000034 (2008)
133. Barbatti, M., Lan, Z.G., Crespo-Otero, R., Szymczak, J.J., Lischka, H., Thiel, W.: Critical
appraisal of excited state nonadiabatic dynamics simulations of 9h-adenine. J. Chem. Phys.
137(22), 22A503 (2012)
134. Lan, Z.G., Fabiano, E., Thiel, W.: Photoinduced nonadiabatic dynamics of 9h-guanine.
ChemPhysChem 10(8), 1225–1229 (2009)
135. Lan, Z.G., Fabiano, E., Thiel, W.: Photoinduced nonadiabatic dynamics of pyrimidine
nucleobases: on-the-fly surface-hopping study with semiempirical methods. J. Phys. Chem.
B 113(11), 3548–3555 (2009)
136. Virshup, A.M., Punwong, C., Pogorelov, T.V., Lindquist, B.A., Ko, C., Martinez, T.J.:
Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. J. Phys. Chem. B 113(11), 3280–3291 (2009)
137. Levine, B.G., Martinez, T.J.: Isomerization through conical intersections. Annu. Rev. Phys.
Chem. 58, 585–612 (2007)
4 Theoretical Methods
65
collisions - reaction of h+ with d2. J. Chem. Phys. 55(2), 562 (1971)
124. Martinez, T.J.: Insights for light-driven molecular devices from ab initio multiple spawning
excited-state dynamics of organic and biological chromophores. Acc. Chem. Res. 39(2),
119–126 (2006)
125. Lasorne, B., Robb, M.A., Worth, G.A.: Direct quantum dynamics using variational multiconfiguration gaussian wavepackets. Implementation details and test case. Phys. Chem.
Chem. Phys. 9(25), 3210–3227 (2007)
126. Ruckenbauer, M., Barbatti, M., Mueller, T., Lischka, H.: Nonadiabatic photodynamics of a
retinal model in polar and nonpolar environment. J. Phys. Chem. A 117(13), 2790–2799
(2013)
127. Fabiano, E., Groenhof, G., Thiel, W.: Approximate switching algorithms for trajectory
surface hopping. Chem. Phys. 351(1–3), 111–116 (2008)
128. Fabiano, E., Keal, T.W., Thiel, W.: Implementation of surface hopping molecular dynamics
using semiempirical methods. Chem. Phys. 349, 334–347 (2008). doi:10.1016/j.chemphys.
2008.01.044
129. Warshel, A., Chu, Z.T., Hwang, J.K.: The dynamics of the primary event in rhodopsin
revisited. Chem. Phys. 158, 303–314 (1991)
130. Weingart, O., Schapiro, I., Buss, V.: Photochemistry of visual pigment chromophore models
by ab initio molecular dynamics. J. Phys. Chem. B 111(14), 3782–3788 (2007)
131. Toniolo, A., Olsen, S., Manohar, L., Martinez, T.J.: Conical intersection dynamics in
solution: the chromophore of green fluorescent protein. Faraday Discuss. 127, 149–163
(2004)
132. Scha ¨fer, L.V., Groenhof, G., Boggio-Pasqua, M., Robb, M.A., Grubmu ¨ller, H.: Chromophore
protonation state controls photoswitching of the fluoroprotein asfp595. PLoS Comput. Biol. 4
(3), e1000034 (2008)
133. Barbatti, M., Lan, Z.G., Crespo-Otero, R., Szymczak, J.J., Lischka, H., Thiel, W.: Critical
appraisal of excited state nonadiabatic dynamics simulations of 9h-adenine. J. Chem. Phys.
137(22), 22A503 (2012)
134. Lan, Z.G., Fabiano, E., Thiel, W.: Photoinduced nonadiabatic dynamics of 9h-guanine.
ChemPhysChem 10(8), 1225–1229 (2009)
135. Lan, Z.G., Fabiano, E., Thiel, W.: Photoinduced nonadiabatic dynamics of pyrimidine
nucleobases: on-the-fly surface-hopping study with semiempirical methods. J. Phys. Chem.
B 113(11), 3548–3555 (2009)
136. Virshup, A.M., Punwong, C., Pogorelov, T.V., Lindquist, B.A., Ko, C., Martinez, T.J.:
Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. J. Phys. Chem. B 113(11), 3280–3291 (2009)
137. Levine, B.G., Martinez, T.J.: Isomerization through conical intersections. Annu. Rev. Phys.
Chem. 58, 585–612 (2007)
4 Theoretical Methods
65