170
K. Kamada et al.
33. Atchity GJ, Ruedenberg K (1997) Determination of diabatic states through enforcement of
configuration uniformity. Theor Chem Acc 97:47–58
34. Zeng T, Hoffmann R, Ananth N (2014) The low-lying electronic states of pentacene and their
roles in singlet fission. J Am Chem Soc 136:5755–5764
35. Berkelbach TC, Hybertsen MS, Reichman DR (2013) Microscopic theory of singlet exciton
fission. II. Application to pentacene dimers and the role of superexchange. J Chem Phys
138:114103
36. Voityuk AA, Rosch N (2002) Fragment charge difference method for estimating donor-acceptor
electronic couping: application to DNA π-Stacks. J Chem Phys 117:5607–5616
37. Voityuk AA (2005) Estimates of electronic coupling for excess electron transfer in DNA. J
Chem Phys 123:034903
38. You Z-Q, Hsu C-P, Fleming GR (2006) Triplet–triplet energy transfer coupling: theory and
calculation. J Chem Phys 124:044506
39. Hsu C-P, You Z-Q, Chen H-C (2008) Characterization of the short-range coupling in excitation
energy transfer. J Phys Chem C 112:1204–1212
40. You Z-Q, Hsu C-P (2010) The fragment spin difference scheme for triplet–triplet energy transfer
coupling. J Chem Phys 133:074105
41. Curutchet C, Voityuk AA (2012) Distance dependence of triplet energy transfer in water and
organic solvents: a QM/MD study. J Phys Chem C 116:22179–22185
42. You Z-Q, Hsu C-P (2014) Theory and calculation for the electronic coupling in excitation
energy transfer. Int J Quantum Chem 114:102–115
43. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga
N, Nguyen A, Su S et al (1993) General atomic and molecular electronic structure system. J
Comp Chem 14:1347–1363
44. Renaud N, Sherratt PA, Ratner MA (2013) Mapping the relation between stacking geometries
and singlet fission yield in a class of organic crystals. J Phys Chem Lett. 4:1065–1069
45. Tavernier HL, Fayer MD (2000) Distance dependence of electron transfer on DNA: the role of
the reorganization energy and free energy. J Phys Chem B 104:11541–11550
46. van Hal PA, Knol J, Langeveld-Voss BMW, Neskers SCJ, Hummelen JC, Janssen RA (2000)
Photoinduced energy and electron transfer in fullerence-oligothiophene-fullerene triads. J Phys
Chem A 104:5974–5988
47. Guo J, Liang Y, Xiao S, Szarko JM, Sprung M, Mukhopadhyay MK, Wang J, Yu L,
Chen X (2009) Structure and dynamics correlations of photoinduced charge separation in
rigid conjugated liner donor-acceptor dyads towards photovoltaic applications. New J Chem
33:1497–1507
48. Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL (2011) Localization of
electronic excitations in conjugated polymers studies by DFT. J Phys Chem Lett 2:566–571
49. Yost SR, Hontz E, Yeganeh S, Voorhis TV (2012) Triplet versus singlet energy transfer in
organic semiconductors: the tortoise and the hare. J Phys Chem C 116:17369–17377
K. Kamada et al.
33. Atchity GJ, Ruedenberg K (1997) Determination of diabatic states through enforcement of
configuration uniformity. Theor Chem Acc 97:47–58
34. Zeng T, Hoffmann R, Ananth N (2014) The low-lying electronic states of pentacene and their
roles in singlet fission. J Am Chem Soc 136:5755–5764
35. Berkelbach TC, Hybertsen MS, Reichman DR (2013) Microscopic theory of singlet exciton
fission. II. Application to pentacene dimers and the role of superexchange. J Chem Phys
138:114103
36. Voityuk AA, Rosch N (2002) Fragment charge difference method for estimating donor-acceptor
electronic couping: application to DNA π-Stacks. J Chem Phys 117:5607–5616
37. Voityuk AA (2005) Estimates of electronic coupling for excess electron transfer in DNA. J
Chem Phys 123:034903
38. You Z-Q, Hsu C-P, Fleming GR (2006) Triplet–triplet energy transfer coupling: theory and
calculation. J Chem Phys 124:044506
39. Hsu C-P, You Z-Q, Chen H-C (2008) Characterization of the short-range coupling in excitation
energy transfer. J Phys Chem C 112:1204–1212
40. You Z-Q, Hsu C-P (2010) The fragment spin difference scheme for triplet–triplet energy transfer
coupling. J Chem Phys 133:074105
41. Curutchet C, Voityuk AA (2012) Distance dependence of triplet energy transfer in water and
organic solvents: a QM/MD study. J Phys Chem C 116:22179–22185
42. You Z-Q, Hsu C-P (2014) Theory and calculation for the electronic coupling in excitation
energy transfer. Int J Quantum Chem 114:102–115
43. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga
N, Nguyen A, Su S et al (1993) General atomic and molecular electronic structure system. J
Comp Chem 14:1347–1363
44. Renaud N, Sherratt PA, Ratner MA (2013) Mapping the relation between stacking geometries
and singlet fission yield in a class of organic crystals. J Phys Chem Lett. 4:1065–1069
45. Tavernier HL, Fayer MD (2000) Distance dependence of electron transfer on DNA: the role of
the reorganization energy and free energy. J Phys Chem B 104:11541–11550
46. van Hal PA, Knol J, Langeveld-Voss BMW, Neskers SCJ, Hummelen JC, Janssen RA (2000)
Photoinduced energy and electron transfer in fullerence-oligothiophene-fullerene triads. J Phys
Chem A 104:5974–5988
47. Guo J, Liang Y, Xiao S, Szarko JM, Sprung M, Mukhopadhyay MK, Wang J, Yu L,
Chen X (2009) Structure and dynamics correlations of photoinduced charge separation in
rigid conjugated liner donor-acceptor dyads towards photovoltaic applications. New J Chem
33:1497–1507
48. Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL (2011) Localization of
electronic excitations in conjugated polymers studies by DFT. J Phys Chem Lett 2:566–571
49. Yost SR, Hontz E, Yeganeh S, Voorhis TV (2012) Triplet versus singlet energy transfer in
organic semiconductors: the tortoise and the hare. J Phys Chem C 116:17369–17377