192
T. Fujita
98. Schwarze, M., Schellhammer, K.S., Ortstein, K., Benduhn, J., Gaul, C., HinderhoferA, Toro
L.P., Scholz, R., Kublitski, J., Roland, S., et al.: Impact of molecular quadrupole moments on
the energy levels at organic heterojunctions. NatCommun 10(1), 2466 (2019)
99. van Setten, M.J., Weigend, F., Evers, F.: The gw-method for quantum chemistry applications:
Theory and implementation. J. Chem. Theory Comput. 9(1), 232–246 (2013)
100. Sharifzadeh, S., Biller, A., Kronik, L., Neaton, J.B.: Quasiparticle and optical spectroscopy
of the organic semiconductors pentacene and ptcda from first principles. Phys. Rev. B 85(12),
125307 (2012)
101. Sharifzadeh, S., Darancet, P., Kronik, L., Neaton, J.B.: Low-energy chargetransferexcitons
in organic solids from first-principles: The case of pentacene. J. Phys. Chem. Lett. 4(13),
2197–2201 (2013)
102. Spano, F.C.: The spectral signatures of frenkelpolarons in H- And J-aggregates. Acc. Chem.
Res. 43(3), 429–439 (2010)
103. Szabo, A., Ostlund, N.: Modern Quantum Chemistry: Introduction to Advanced Electronic
Structure Theory. Dover Publications, New York (1996)
104. Takeshi, I.: Ab initio quantum chemical calculation of electron density, electrostatic potential,
and electric field of biomolecule based on fragment molecular orbital method. Int. J. Quantum
Chem. 118(8), e25535 (2018)
105. Takeya, J., Tsukagoshi, K., Aoyagi, Y., Takenobu, T., Iwasa, Y.: Hall effect of quasi-hole gas
in organic single-crystal transistors. Jpn. J. Appl. Phys. 44(46), L1393–L1396 (2005)
106. Tamura, H., Burghardt, I.: Ultrafast charge separation in organic photovoltaics enhanced by
charge delocalization and vibronically hot exciton dissociation. J. Am. Chem. Soc. 135(44),
16364–16367 (2013)
107. Tanaka, S., Mochizuki, Y., Komeiji, Y., Okiyama, Y., Fukuzawa, K.: Electron-correlated
fragment-molecular-orbital calculations for biomolecular and nano systems. Phys. Chem.
Chem. Phys. 16, 10310–10344 (2014)
108. Tanaka, S., Miyata, K., Sugimoto, T., Watanabe, K., Uemura, T., Takeya, J., Matsumoto,
Y.: Enhancement of the exciton coherence size in organic semiconductor by alkyl chain
substitution. J. Phys. Chem. C 120(15), 7941–7948 (2016)
109. Tiago, M.L., Northrup, J.E., Louie, S.G.: Ab initio calculation of the electronic and optical
properties of solid pentacene. Phys. Rev. B 67, 115212 (2003)
110. Troisi, A.: Charge transport in high mobility molecular semiconductors: classical models and
new theories. Chem. Soc. Rev. 40, 2347–2358 (2011)
111. Troisi, A., Orlandi, G.: Charge-transport regime of crystalline organic semiconductors:
Diffusion limited by thermal off-diagonal electronic disorder. Phys. Rev. Lett. 96, 086601
(2006)
112. Tsuneda, T., Song, J.W., Suzuki, S., Hirao, K.: On koopmans’ theorem in density functional
theory. J. Chem. Phys. 133(17), 174101 (2010)
113. Tsuneyuki, S., Kobori, T., Akagi, K., Sodeyama, K., Terakura, K., Fukuyama, H.: Molecular
orbital calculation of biomolecules with fragment molecular orbitals. Chem. Phys. Lett. 476,
104–108 (2009)
114. Vandewal, K.: Interfacial charge transfer states in condensed phase systems. Annu. Rev. Phys.
Chem. 67, 113–133 (2016)
115. Verlaak, S., Beljonne, D., Cheyns, D., Rolin, C., Linares, M., Castet, F., CornilJ, Heremans
P.: Electronic structure and geminate pair energetics at organic-organic interfaces: The case
of pentacene/c60 heterojunctions. Adv. Funct. Mater. 19(23), 3809–3814 (2009)
116. Vydrov, O.A., Scuseria, G.E.: Assessment of a long-range corrected hybrid functional. J.
Chem. Phys. 125(23), 234109 (2006)
117. Würthner, F., Kaiser, T.E., Saha-Möller, C.R.: J-aggregates: From serendipitous discovery
to supramolecular engineering of functional dye materials. Angew. Chem. Int. Ed. 50(15),
3376–3410 (2011)
118. Yamada, K., Yanagisawa, S., Koganezawa, T., Mase, K., Sato, N., Yoshida, H.: Impact of the
molecular quadrupole moment on ionization energy and electron affinity of organic thin films:
Experimental determination of electrostatic potential and electronic polarization energies.
Phys. Rev. B 97, 245206 (2018)
T. Fujita
98. Schwarze, M., Schellhammer, K.S., Ortstein, K., Benduhn, J., Gaul, C., HinderhoferA, Toro
L.P., Scholz, R., Kublitski, J., Roland, S., et al.: Impact of molecular quadrupole moments on
the energy levels at organic heterojunctions. NatCommun 10(1), 2466 (2019)
99. van Setten, M.J., Weigend, F., Evers, F.: The gw-method for quantum chemistry applications:
Theory and implementation. J. Chem. Theory Comput. 9(1), 232–246 (2013)
100. Sharifzadeh, S., Biller, A., Kronik, L., Neaton, J.B.: Quasiparticle and optical spectroscopy
of the organic semiconductors pentacene and ptcda from first principles. Phys. Rev. B 85(12),
125307 (2012)
101. Sharifzadeh, S., Darancet, P., Kronik, L., Neaton, J.B.: Low-energy chargetransferexcitons
in organic solids from first-principles: The case of pentacene. J. Phys. Chem. Lett. 4(13),
2197–2201 (2013)
102. Spano, F.C.: The spectral signatures of frenkelpolarons in H- And J-aggregates. Acc. Chem.
Res. 43(3), 429–439 (2010)
103. Szabo, A., Ostlund, N.: Modern Quantum Chemistry: Introduction to Advanced Electronic
Structure Theory. Dover Publications, New York (1996)
104. Takeshi, I.: Ab initio quantum chemical calculation of electron density, electrostatic potential,
and electric field of biomolecule based on fragment molecular orbital method. Int. J. Quantum
Chem. 118(8), e25535 (2018)
105. Takeya, J., Tsukagoshi, K., Aoyagi, Y., Takenobu, T., Iwasa, Y.: Hall effect of quasi-hole gas
in organic single-crystal transistors. Jpn. J. Appl. Phys. 44(46), L1393–L1396 (2005)
106. Tamura, H., Burghardt, I.: Ultrafast charge separation in organic photovoltaics enhanced by
charge delocalization and vibronically hot exciton dissociation. J. Am. Chem. Soc. 135(44),
16364–16367 (2013)
107. Tanaka, S., Mochizuki, Y., Komeiji, Y., Okiyama, Y., Fukuzawa, K.: Electron-correlated
fragment-molecular-orbital calculations for biomolecular and nano systems. Phys. Chem.
Chem. Phys. 16, 10310–10344 (2014)
108. Tanaka, S., Miyata, K., Sugimoto, T., Watanabe, K., Uemura, T., Takeya, J., Matsumoto,
Y.: Enhancement of the exciton coherence size in organic semiconductor by alkyl chain
substitution. J. Phys. Chem. C 120(15), 7941–7948 (2016)
109. Tiago, M.L., Northrup, J.E., Louie, S.G.: Ab initio calculation of the electronic and optical
properties of solid pentacene. Phys. Rev. B 67, 115212 (2003)
110. Troisi, A.: Charge transport in high mobility molecular semiconductors: classical models and
new theories. Chem. Soc. Rev. 40, 2347–2358 (2011)
111. Troisi, A., Orlandi, G.: Charge-transport regime of crystalline organic semiconductors:
Diffusion limited by thermal off-diagonal electronic disorder. Phys. Rev. Lett. 96, 086601
(2006)
112. Tsuneda, T., Song, J.W., Suzuki, S., Hirao, K.: On koopmans’ theorem in density functional
theory. J. Chem. Phys. 133(17), 174101 (2010)
113. Tsuneyuki, S., Kobori, T., Akagi, K., Sodeyama, K., Terakura, K., Fukuyama, H.: Molecular
orbital calculation of biomolecules with fragment molecular orbitals. Chem. Phys. Lett. 476,
104–108 (2009)
114. Vandewal, K.: Interfacial charge transfer states in condensed phase systems. Annu. Rev. Phys.
Chem. 67, 113–133 (2016)
115. Verlaak, S., Beljonne, D., Cheyns, D., Rolin, C., Linares, M., Castet, F., CornilJ, Heremans
P.: Electronic structure and geminate pair energetics at organic-organic interfaces: The case
of pentacene/c60 heterojunctions. Adv. Funct. Mater. 19(23), 3809–3814 (2009)
116. Vydrov, O.A., Scuseria, G.E.: Assessment of a long-range corrected hybrid functional. J.
Chem. Phys. 125(23), 234109 (2006)
117. Würthner, F., Kaiser, T.E., Saha-Möller, C.R.: J-aggregates: From serendipitous discovery
to supramolecular engineering of functional dye materials. Angew. Chem. Int. Ed. 50(15),
3376–3410 (2011)
118. Yamada, K., Yanagisawa, S., Koganezawa, T., Mase, K., Sato, N., Yoshida, H.: Impact of the
molecular quadrupole moment on ionization energy and electron affinity of organic thin films:
Experimental determination of electrostatic potential and electronic polarization energies.
Phys. Rev. B 97, 245206 (2018)