Barbatti M, Matsika S, Schuurmann M, Yarkony DR, Brozell SR, Beck EV, Blaudeau J-P,
Ruckenbauer M, Sellner B, Plasser F, Szymczak JJ (2012) COLUMBUS, an ab initio
electronic structure program, release 7.0: www.univie.ac.at/columbus
143. Gordon MS, Schmidt MW (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds)
Theory and applications of computational chemistry the first forty years. Elsevier, Amsterdam, p 1167
144. Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S (2011) ChemPhysChem 12:3365
145. Tomasello G, Humeniuk A, Mitric ´ R (2014) J Phys Chem A 118:8437
146. Klaumunzer B, Kroner D, Lischka H, Saalfrank P (2012) Phys Chem Chem Phys 14:8693
147. Frank I, Damianos K (2007) J Chem Phys 126:125105
148. Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W (2012) J Chem Phys
137:22A503
149. Fischer SA, Habenicht BF, Madrid AB, Duncan WR, Prezhdo OV (2011) J Chem Phys
134:024102
150. Rodrigues GP, Ventura E, do Monte SA, Barbatti M (2014) J Phys Chem A 118:12041
151. Langer H, Doltsinis NL (2004) Phys Chem Chem Phys 6:2742
152. Langer H, Doltsinis NL, Marx D (2005) ChemPhysChem 6:1734
153. Nieber H, Doltsinis NL (2008) Chem Phys 347:405
154. Markwick PRL, Doltsinis NL, Schlitter J (2007) J Chem Phys 126:045104
155. Wohlgemuth M, Bonac ˇic ´-Koutecky ´ V, Mitric ´ R (2011) J Chem Phys 135:054105
156. Mercier SR, Boyarkin OV, Kamariotis A, Guglielmi M, Tavernelli I, Cascella M,
Rothlisberger U, Rizzo TR (2006) J Am Chem Soc 128:16938
157. Hu W, Lendvay G, Maiti B, Schatz GC (2008) J Phys Chem A 112:2093
158. Malis ˇ M, Loquais Y, Gloaguen E, Biswal HS, Piuzzi F, Tardivel B, Brenner V, Broquier M,
Jouvet C, Mons M, Dos ˇlic ´ N, Ljubic ´ I (2012) J Am Chem Soc 134:20340
159. Guglielmi M, Tavernelli I, Rothlisberger U (2009) Phys Chem Chem Phys 11:4549
160. Habenicht BF, Prezhdo OV (2008) Phys Rev Lett 100:197402
161. Long R, Prezhdo OV (2014) Nano Lett 14:3335
162. Habenicht BF, Prezhdo OV (2009) J Phys Chem C 113:14067
163. Bo ¨ckmann M, Doltsinis NL, Marx D (2010) Angew Chem 122:3454
164. Bockmann M, Doltsinis NL, Marx D (2010) J Phys Chem A 114:745
165. Neukirch AJ, Shamberger LC, Abad E, Haycock BJ, Wang H, Ortega J, Prezhdo OV, Lewis
JP (2013) J Chem Theory Comput 10:14
166. Akimov AV, Prezhdo OV (2014) J Am Chem Soc 136:1599
167. Crespo-Otero R, Barbatti M (2011) J Chem Phys 134:164305
168. Garavelli M (2006) Theor Chem Acc 116:87
169. Tavernelli I, Curchod BFE, Rothlisberger U (2011) Chem Phys 391:101
170. Jasper AW, Zhu CY, Nangia S, Truhlar DG (2004) Faraday Discuss 127:1
171. Casida M, Natarajan B, Deutsch T (2012) In: Marques MAL, Maitra NT, Nogueira FMS,
Gross EKU, Rubio A (eds) Fundamentals of time-dependent density functional theory.
Springer, Berlin/Heidelberg, p 279
172. Akimov AV, Muckerman JT, Prezhdo OV (2013) J Am Chem Soc 135:8682
173. Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287
174. Barbatti M, Aquino AJA, Lischka H (2006) Mol Phys 104:1053
175. Vazdar M, Eckert-Maksic M, Barbatti M, Lischka H (2009) Mol Phys 107:845
176. Weingart O, Lan Z, Koslowski A, Thiel W (2011) J Phys Chem Lett 2:1506
177. Pederzoli M, Pittner J, Barbatti M, Lischka H (2011) J Phys Chem A 115:11136
178. Carstensen O, Sielk J, Schonborn JB, Granucci G, Hartke B (2010) J Chem Phys 133:124305
179. Ootani Y, Satoh K, Nakayama A, Noro T, Taketsugu T (2009) J Chem Phys 131:194306
180. Gao A-H, Li B, Zhang P-Y, Liu J (2014) Comput Theor Chem 1031:13
181. Sobolewski AL, Domcke WG (2007) J Phys Chem A 111:11725
182. Evans NL, Ullrich S (2010) J Phys Chem A 114:11225
Surface Hopping Dynamics with DFT Excited States
443
Ruckenbauer M, Sellner B, Plasser F, Szymczak JJ (2012) COLUMBUS, an ab initio
electronic structure program, release 7.0: www.univie.ac.at/columbus
143. Gordon MS, Schmidt MW (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds)
Theory and applications of computational chemistry the first forty years. Elsevier, Amsterdam, p 1167
144. Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S (2011) ChemPhysChem 12:3365
145. Tomasello G, Humeniuk A, Mitric ´ R (2014) J Phys Chem A 118:8437
146. Klaumunzer B, Kroner D, Lischka H, Saalfrank P (2012) Phys Chem Chem Phys 14:8693
147. Frank I, Damianos K (2007) J Chem Phys 126:125105
148. Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W (2012) J Chem Phys
137:22A503
149. Fischer SA, Habenicht BF, Madrid AB, Duncan WR, Prezhdo OV (2011) J Chem Phys
134:024102
150. Rodrigues GP, Ventura E, do Monte SA, Barbatti M (2014) J Phys Chem A 118:12041
151. Langer H, Doltsinis NL (2004) Phys Chem Chem Phys 6:2742
152. Langer H, Doltsinis NL, Marx D (2005) ChemPhysChem 6:1734
153. Nieber H, Doltsinis NL (2008) Chem Phys 347:405
154. Markwick PRL, Doltsinis NL, Schlitter J (2007) J Chem Phys 126:045104
155. Wohlgemuth M, Bonac ˇic ´-Koutecky ´ V, Mitric ´ R (2011) J Chem Phys 135:054105
156. Mercier SR, Boyarkin OV, Kamariotis A, Guglielmi M, Tavernelli I, Cascella M,
Rothlisberger U, Rizzo TR (2006) J Am Chem Soc 128:16938
157. Hu W, Lendvay G, Maiti B, Schatz GC (2008) J Phys Chem A 112:2093
158. Malis ˇ M, Loquais Y, Gloaguen E, Biswal HS, Piuzzi F, Tardivel B, Brenner V, Broquier M,
Jouvet C, Mons M, Dos ˇlic ´ N, Ljubic ´ I (2012) J Am Chem Soc 134:20340
159. Guglielmi M, Tavernelli I, Rothlisberger U (2009) Phys Chem Chem Phys 11:4549
160. Habenicht BF, Prezhdo OV (2008) Phys Rev Lett 100:197402
161. Long R, Prezhdo OV (2014) Nano Lett 14:3335
162. Habenicht BF, Prezhdo OV (2009) J Phys Chem C 113:14067
163. Bo ¨ckmann M, Doltsinis NL, Marx D (2010) Angew Chem 122:3454
164. Bockmann M, Doltsinis NL, Marx D (2010) J Phys Chem A 114:745
165. Neukirch AJ, Shamberger LC, Abad E, Haycock BJ, Wang H, Ortega J, Prezhdo OV, Lewis
JP (2013) J Chem Theory Comput 10:14
166. Akimov AV, Prezhdo OV (2014) J Am Chem Soc 136:1599
167. Crespo-Otero R, Barbatti M (2011) J Chem Phys 134:164305
168. Garavelli M (2006) Theor Chem Acc 116:87
169. Tavernelli I, Curchod BFE, Rothlisberger U (2011) Chem Phys 391:101
170. Jasper AW, Zhu CY, Nangia S, Truhlar DG (2004) Faraday Discuss 127:1
171. Casida M, Natarajan B, Deutsch T (2012) In: Marques MAL, Maitra NT, Nogueira FMS,
Gross EKU, Rubio A (eds) Fundamentals of time-dependent density functional theory.
Springer, Berlin/Heidelberg, p 279
172. Akimov AV, Muckerman JT, Prezhdo OV (2013) J Am Chem Soc 135:8682
173. Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287
174. Barbatti M, Aquino AJA, Lischka H (2006) Mol Phys 104:1053
175. Vazdar M, Eckert-Maksic M, Barbatti M, Lischka H (2009) Mol Phys 107:845
176. Weingart O, Lan Z, Koslowski A, Thiel W (2011) J Phys Chem Lett 2:1506
177. Pederzoli M, Pittner J, Barbatti M, Lischka H (2011) J Phys Chem A 115:11136
178. Carstensen O, Sielk J, Schonborn JB, Granucci G, Hartke B (2010) J Chem Phys 133:124305
179. Ootani Y, Satoh K, Nakayama A, Noro T, Taketsugu T (2009) J Chem Phys 131:194306
180. Gao A-H, Li B, Zhang P-Y, Liu J (2014) Comput Theor Chem 1031:13
181. Sobolewski AL, Domcke WG (2007) J Phys Chem A 111:11725
182. Evans NL, Ullrich S (2010) J Phys Chem A 114:11225
Surface Hopping Dynamics with DFT Excited States
443