188
T. Fujita
16. Clarke, T.M., Durrant, J.R.: Charge photogeneration in organic solar cells. Chem. Rev.
110(11), 6736–6767 (2010)
17. Coropceanu, V., Malagoli, M., da Silva Filho, D.A., Gruhn, N.E., Bill, T.G., Brédas, J.L.: Holeand electron-vibrational couplings in oligoacene crystals: Intramolecular contributions. Phys.
Rev. Lett. 89, 275503 (2002)
18. Coto, P.B., Sharifzadeh, S., Neaton, J.B., Thoss, M.: Low-lying electronic excited states of
pentacene oligomers: A comparative electronic structure study in the context of singlet fission.
J. Chem. Theory Comput. 11(1), 147–156 (2014)
19. Crocker, L., Wang, T., Kebarle, P.: Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria. J. Am. Chem. Soc. 115(17), 7818–7822
(1993)
20. Cudazzo, P., Gatti, M., Rubio, A.: Excitons in molecular crystals from first-principles manybody perturbation theory: Picene versus pentacene. Phys. Rev. B 86, 195307 (2012). https://
doi.org/10.1103/physrevb.86.195307, https://link.aps.org/doi/10.1103/PhysRevB.86.195307
21. Cudazzo, P., Sottile, F., Rubio, A., Gatti, M.: Exciton dispersion in molecular solids. J. Phys.:
Condens. Matter 27(11), 113204 (2015)
22. Dahlbom, M., Pullerits, T., Mukamel, S., Sundström, V.: Exciton delocalization in the b850
light-harvesting complex: Comparison of different measures. J. Phys. Chem. B 105, 5515–
5524 (2001)
23. Davidov, A.S.: Theory of Molecular Excitons. Springer, New York (1971)
24. D’Avino, G., Mothy, S., Muccioli, L., Zannoni, C., Wang, L., Cornil, J., Beljonne, D., Castet,
F.: Energetics of electron–hole separation at p3ht/pcbm heterojunctions. J. Phys. Chem. C
117(25), 12981–12990 (2013)
25. D’Avino, G., Muccioli, L., Castet, F., PoelkingC, Andrienko D., Soos, Z.G., CornilJ, Beljonne
D.: Electrostatic phenomena in organic semiconductors: fundamentals and implications for
photovoltaics. J. Phys.: Condens. Matter 28(43), 433002 (2016)
26. D’Avino, G., Muccioli, L., Olivier, Y., Beljonne, D.: Charge separation and recombination at
polymer-fullerene heterojunctions: Delocalization and hybridization effects. J. Phys. Chem.
Lett. 7(3), 536–540 (2016)
27. Dicke, R.H.: Coherence in spontaneous radiation processes. Phys. Rev. 93, 99–110 (1954)
28. Dreuw, A., Head-Gordon, M.: Single-reference ab initio methods for the calculation of excited
states of large molecules. Chem. Rev. 105(11), 4009–4037 (2005)
29. Dreuw, A., Weisman, J.L., Head-Gordon, M.: Long-range charge-transfer excited states in
time-dependent density functional theory require non-local exchange. J.Chem. Phys. 119(6),
2943–2946 (2003)
30. Fedorov, D.G., Kitaura, K. (eds.): The Fragment Molecular Orbital Method: Practical
Applications to Large Molecular Systems. CRC Press, Boca Raton, FL (2009)
31. Fedorov, D.G., Kitaura, K.: Many-body expansion of the fock matrix in the fragment molecular
orbital method. J. Chem. Phys. 147(10), 104106 (2017)
32. Few, S., Frost, J.M., Nelson, J.: Models of charge pair generation in organic solar cells. Phys.
Chem. Chem. Phys. 17, 2311–2325 (2015)
33. Fratini, S., Mayou, D., Ciuchi, S.: The transient localization scenario for charge transport in
crystalline organic materials. Adv. Funct. Mater. 26(14), 2292–2315 (2016)
34. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R.,
Scalmani, G., Barone, V., Petersson, G.A.,Nakatsuji, H., Li, X., Caricato, M., Marenich, A.V.,
Bloino, J., Janesko, B.G., Gomperts, R., Mennucci, B., Hratchian, H.P., Ortiz, J.V., Izmaylov,
A.F., Sonnenberg, J.L., Williams-Young, D., Ding, F., Lipparini, F., Egidi, F., Goings, J.,
Peng, B., Petrone, A., Henderson, T., Ranasinghe, D., Zakrzewski, V.G., Gao, J., Rega, N.,
Zheng, G., Liang, W., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida,
M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Throssell, K., Montgomery,
J.A. Jr., Peralta, J.E., Ogliaro, F., Bearpark, M.J., Heyd, J.J., Brothers, E.N., Kudin, K.N.,
Staroverov, V.N., Keith, T.A., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A.P.,
Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Millam, J.M., Klene, M., Adamo, C., Cammi,
R., Ochterski, J.W., Martin, R.L., Morokuma, K., Farkas, O., Foresman, J.B., Fox, D.J.:
Gaussian 16 Revision B.01. Gaussian Inc. Wallingford CT (2016)
T. Fujita
16. Clarke, T.M., Durrant, J.R.: Charge photogeneration in organic solar cells. Chem. Rev.
110(11), 6736–6767 (2010)
17. Coropceanu, V., Malagoli, M., da Silva Filho, D.A., Gruhn, N.E., Bill, T.G., Brédas, J.L.: Holeand electron-vibrational couplings in oligoacene crystals: Intramolecular contributions. Phys.
Rev. Lett. 89, 275503 (2002)
18. Coto, P.B., Sharifzadeh, S., Neaton, J.B., Thoss, M.: Low-lying electronic excited states of
pentacene oligomers: A comparative electronic structure study in the context of singlet fission.
J. Chem. Theory Comput. 11(1), 147–156 (2014)
19. Crocker, L., Wang, T., Kebarle, P.: Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria. J. Am. Chem. Soc. 115(17), 7818–7822
(1993)
20. Cudazzo, P., Gatti, M., Rubio, A.: Excitons in molecular crystals from first-principles manybody perturbation theory: Picene versus pentacene. Phys. Rev. B 86, 195307 (2012). https://
doi.org/10.1103/physrevb.86.195307, https://link.aps.org/doi/10.1103/PhysRevB.86.195307
21. Cudazzo, P., Sottile, F., Rubio, A., Gatti, M.: Exciton dispersion in molecular solids. J. Phys.:
Condens. Matter 27(11), 113204 (2015)
22. Dahlbom, M., Pullerits, T., Mukamel, S., Sundström, V.: Exciton delocalization in the b850
light-harvesting complex: Comparison of different measures. J. Phys. Chem. B 105, 5515–
5524 (2001)
23. Davidov, A.S.: Theory of Molecular Excitons. Springer, New York (1971)
24. D’Avino, G., Mothy, S., Muccioli, L., Zannoni, C., Wang, L., Cornil, J., Beljonne, D., Castet,
F.: Energetics of electron–hole separation at p3ht/pcbm heterojunctions. J. Phys. Chem. C
117(25), 12981–12990 (2013)
25. D’Avino, G., Muccioli, L., Castet, F., PoelkingC, Andrienko D., Soos, Z.G., CornilJ, Beljonne
D.: Electrostatic phenomena in organic semiconductors: fundamentals and implications for
photovoltaics. J. Phys.: Condens. Matter 28(43), 433002 (2016)
26. D’Avino, G., Muccioli, L., Olivier, Y., Beljonne, D.: Charge separation and recombination at
polymer-fullerene heterojunctions: Delocalization and hybridization effects. J. Phys. Chem.
Lett. 7(3), 536–540 (2016)
27. Dicke, R.H.: Coherence in spontaneous radiation processes. Phys. Rev. 93, 99–110 (1954)
28. Dreuw, A., Head-Gordon, M.: Single-reference ab initio methods for the calculation of excited
states of large molecules. Chem. Rev. 105(11), 4009–4037 (2005)
29. Dreuw, A., Weisman, J.L., Head-Gordon, M.: Long-range charge-transfer excited states in
time-dependent density functional theory require non-local exchange. J.Chem. Phys. 119(6),
2943–2946 (2003)
30. Fedorov, D.G., Kitaura, K. (eds.): The Fragment Molecular Orbital Method: Practical
Applications to Large Molecular Systems. CRC Press, Boca Raton, FL (2009)
31. Fedorov, D.G., Kitaura, K.: Many-body expansion of the fock matrix in the fragment molecular
orbital method. J. Chem. Phys. 147(10), 104106 (2017)
32. Few, S., Frost, J.M., Nelson, J.: Models of charge pair generation in organic solar cells. Phys.
Chem. Chem. Phys. 17, 2311–2325 (2015)
33. Fratini, S., Mayou, D., Ciuchi, S.: The transient localization scenario for charge transport in
crystalline organic materials. Adv. Funct. Mater. 26(14), 2292–2315 (2016)
34. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R.,
Scalmani, G., Barone, V., Petersson, G.A.,Nakatsuji, H., Li, X., Caricato, M., Marenich, A.V.,
Bloino, J., Janesko, B.G., Gomperts, R., Mennucci, B., Hratchian, H.P., Ortiz, J.V., Izmaylov,
A.F., Sonnenberg, J.L., Williams-Young, D., Ding, F., Lipparini, F., Egidi, F., Goings, J.,
Peng, B., Petrone, A., Henderson, T., Ranasinghe, D., Zakrzewski, V.G., Gao, J., Rega, N.,
Zheng, G., Liang, W., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida,
M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Throssell, K., Montgomery,
J.A. Jr., Peralta, J.E., Ogliaro, F., Bearpark, M.J., Heyd, J.J., Brothers, E.N., Kudin, K.N.,
Staroverov, V.N., Keith, T.A., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A.P.,
Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Millam, J.M., Klene, M., Adamo, C., Cammi,
R., Ochterski, J.W., Martin, R.L., Morokuma, K., Farkas, O., Foresman, J.B., Fox, D.J.:
Gaussian 16 Revision B.01. Gaussian Inc. Wallingford CT (2016)