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120. Levine BG, Ko C, Quenneville J, Martı ´nez TJ (2006) Mol Phys 104:1039
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130. Barbatti M, Granucci G, Ruckenbauer M, Plasser F, Crespo-Otero R, Pittner J, Persico M,
Lischka H (2013) NEWTON-X: a package for Newtonian dynamics close to the crossing
seam: www.newtonx.org
131. Barbatti M, Ruckenbauer M, Plasser F, Pittner J, Granucci G, Persico M, Lischka H (2014)
WIREs Comput Mol Sci 4:26
132. Akimov AV, Prezhdo OV (2014) J Chem Theory Comput 10:789
133. Mitric ´ R, Werner U, Wohlgemuth M, Seifert G, Bonac ˇic ´-Koutecky ´ V (2009) J Phys Chem A
113:12700
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136. Shenvi N, Tully JC (2012) Faraday Discuss 157:325
137. Doltsinis NL (2002) In: Grotendorst J, Marx D, Muramatsu A (eds) Quantum simulations of
complex many-body systems: from theory to algorithms. John von Neumann Institute for
Computing, Julich
138. Tully JC (1998) Faraday Discuss 110:407
139. Castro A, Appel H, Oliveira M, Rozzi CA, Andrade X, Lorenzen F, Marques MAL, Gross
EKU, Rubio A (2006) Phys Status Solidi B 243:2465
140. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA
Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J,
Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW,
Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ,
Dapprich S, Daniels AD, Farkas O ¨ , Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013)
Gaussian 09, revision D.01. Gaussian, Inc., Wallingford
141. Lischka H, Mu ¨ller T, Szalay PG, Shavitt I, Pitzer RM, Shepard R (2011) WIREs Comput Mol
Sci 1:191
142. Lischka H, Shepard R, Shavitt I, Pitzer RM, Dallos M, Mu ¨ller T, Szalay PG, Brown FB,
Ahlrichs R, Bo ¨hm HJ, Chang A, Comeau DC, Gdanitz R, Dachsel H, Ehrhardt C,
Ernzerhof M, Ho ¨chtl P, Irle S, Kedziora G, Kovar T, Parasuk V, Pepper MJM, Scharf P,
Schiffer H, Schindler M, Schu ¨ler M, Seth M, Stahlberg EA, Zhao J-G, Yabushita S, Zhang Z,
442
M. Barbatti and R. Crespo-Otero
117. Sellner B, Barbatti M, Mu ¨ller T, Domcke W, Lischka H (2013) Mol Phys 111:2439
118. Mori T, Glover WJ, Schuurman MS, Martinez TJ (2012) J Phys Chem A 116:2808
119. Kosma K, Trushin SA, Fuss W, Schmid WE (2008) J Phys Chem A 112:7514
120. Levine BG, Ko C, Quenneville J, Martı ´nez TJ (2006) Mol Phys 104:1039
121. Becke AD (1993) J Chem Phys 98:5648
122. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98:11623
123. Tapavicza E, Tavernelli I, Rothlisberger U, Filippi C, Casida ME (2008) J Chem Phys
129:124108
124. Ha ¨ttig C (2005) Adv Quantum Chem 50:37
125. Schirmer J (1982) Phys Rev A 26:2395
126. Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferre ´ N, Frutos LM,
Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M (2014) J Chem Theory Comput
10:3074
127. Crespo-Otero R, Mardykov A, Sanchez-Garcia E, Sander W, Barbatti M (2014) Phys Chem
Chem Phys 16:18877
128. Barbatti M (2014) J Am Chem Soc 136:10246
129. Tuna D, Dos ˇlic ´ N, Malis ˇ M, Sobolewski AL, Domcke W (2014) J Phys Chem B 119:2112
130. Barbatti M, Granucci G, Ruckenbauer M, Plasser F, Crespo-Otero R, Pittner J, Persico M,
Lischka H (2013) NEWTON-X: a package for Newtonian dynamics close to the crossing
seam: www.newtonx.org
131. Barbatti M, Ruckenbauer M, Plasser F, Pittner J, Granucci G, Persico M, Lischka H (2014)
WIREs Comput Mol Sci 4:26
132. Akimov AV, Prezhdo OV (2014) J Chem Theory Comput 10:789
133. Mitric ´ R, Werner U, Wohlgemuth M, Seifert G, Bonac ˇic ´-Koutecky ´ V (2009) J Phys Chem A
113:12700
134. Craig CF, Duncan WR, Prezhdo OV (2005) Phys Rev Lett 95:163001
135. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012526
136. Shenvi N, Tully JC (2012) Faraday Discuss 157:325
137. Doltsinis NL (2002) In: Grotendorst J, Marx D, Muramatsu A (eds) Quantum simulations of
complex many-body systems: from theory to algorithms. John von Neumann Institute for
Computing, Julich
138. Tully JC (1998) Faraday Discuss 110:407
139. Castro A, Appel H, Oliveira M, Rozzi CA, Andrade X, Lorenzen F, Marques MAL, Gross
EKU, Rubio A (2006) Phys Status Solidi B 243:2465
140. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA
Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J,
Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW,
Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ,
Dapprich S, Daniels AD, Farkas O ¨ , Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013)
Gaussian 09, revision D.01. Gaussian, Inc., Wallingford
141. Lischka H, Mu ¨ller T, Szalay PG, Shavitt I, Pitzer RM, Shepard R (2011) WIREs Comput Mol
Sci 1:191
142. Lischka H, Shepard R, Shavitt I, Pitzer RM, Dallos M, Mu ¨ller T, Szalay PG, Brown FB,
Ahlrichs R, Bo ¨hm HJ, Chang A, Comeau DC, Gdanitz R, Dachsel H, Ehrhardt C,
Ernzerhof M, Ho ¨chtl P, Irle S, Kedziora G, Kovar T, Parasuk V, Pepper MJM, Scharf P,
Schiffer H, Schindler M, Schu ¨ler M, Seth M, Stahlberg EA, Zhao J-G, Yabushita S, Zhang Z,
442
M. Barbatti and R. Crespo-Otero