98
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
R.S. Mulliken, W.C. Ermler, Diatomic Molecules: Results of Ab Initio Calculations (Academic,
New York, 1977), pp. 33–38
L.A. Nafie, T.B. Freedman, J. Chem. Phys. 78, 7108–7115 (1983)
A. Nakahashi, Y. Yaguchi, N. Miura, M. Emura, K. Monde, J. Natl. Prod. 74, 707–711 (2011)
K. Nakamae, T. Nishino, H. Ohkubo, J. Macromol. Sci. -Phys. B30, 1–23 (1991)
Y. Naruse, J. Ma, K. Takeuchi, T. Nohara, S. Inagaki, Tetrahedron 62, 4491–4497 (2006)
T. Nishino, K. Nishi, T. Tendo, S. Tamba, A. Mori, K. Tanaka, D. Kawaguchi, K. Tanaka, Structure, Mechanics, and Surface Properties of Poly(3-alkylthiophene), Report of the 144th Poval
Committee, July 5 (Kyoto Univ, Japan, 2014)
K. Ohno, S. Maeda, Chem. Phys. Lett. 384, 277–282 (2004)
T.N. Olney, N.M. Cann, G. Cooper, C.E. Brion, Chem. Phys. 223, 59–98 (1997)
A.A. Ovchinnikov, Theoret. Chim. Acta 47, 297–304 (1978)
R.G. Parr, R.G. Pearson, J. Am. Chem. Soc. 105, 7512–7516 (1983)
L. Pauling, The Nature of the Chemical Bond (Cornell Univ. Press, Ithaca, N.Y., 1960)
R.G. Pearson, J. Am. Chem. Soc. 85, 3533–3539 (1963)
R.G. Pearson, J. Chem. Educ. 45, 581–586 and 643–648 (1968)
A. Peeters, C. van Alsenoy, F. Bartha, F. Bogár, M.–L. Zhang, V. van Doren, Int. J Quantum Chem.
91, 32–38 (2003)
J.P. Perdew, R.G. Parr, M. Levy, J.L. Balduz Jr., Phys. Rev. Lett. 49, 1691–1694 (1982)
A.E. Reed, F. Weinhold, J. Chem. Phys. 78, 4066–4073 (1983)
A.E. Reed, R.B. Weinstock, F. Weinhold, J. Chem. Phys. 83, 735–746 (1985)
A.E. Reed, F. Weinhold, J. Chem. Phys. 83, 1736–1740 (1985)
A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88, 899–926 (1988)
J.R. Rumble (ed.), CRC Handbook of Chemistry and Physics, 99th edn. 2018–2019 (CRC Press,
Boca Raton, Fl., 2018)
P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N.J.R. van Eikema Hommes, J. Am.
Chem. Soc. 118, 6317–6318 (1996)
J. Sauer, R. Sustmann, Angew. Chem. Int. Ed. Engl. 19, 779–807 (1980)
H.B. Schlegel, WIREs Comput. Mol. Sci. 1, 790–809 (2011)
C. Shang, Z.-P. Liu, J. Chem. Theory Comput. 8, 2215–2222 (2012)
K. Shizu, M. Uejima, H. Nomura, T. Sato, K. Tanaka, H. Kaji, C. Adachi, Phys. Rev. Applied
3(014001), 1–7 (2015a)
K. Shizu, H. Noda, H. Tanaka, M. Taneda, M. Uejima, T. Sato, K. Tanaka, H. Kaji, C. Adachi, J.
Phys. Chem. C 119, 26283–26289 (2015b)
O.V. Sizova, L.V. Skripnikov, A. Yu Sokolov, J. Mol. Struct. THOECHEM 870, 1–9 (2008)
Z. Špitalský, T. Bleha, Macromol. Theory Simul. 10, 833–841 (2001)
P.J. Stephens, J.J. Pan, F.J. Devlin, K. Krohn, T. Kurtán, J. Org. Chem. 72, 3521–3536 (2007)
R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 121, 3414–3420 (1999)
K. Tanaka, K. Ohzeki, S. Nankai, T. Yamabe, H. Shirakawa, J. Phys. Chem. Solids 44, 1069–1075
(1983)
K. Tanaka, S. Wang, T. Yamabe, Synth. Metals 30, 57–65 (1989)
K. Tashiro, Prog. Polym. Sci. 18, 377–435 (1993)
R. Taylor, J.P. Hare, A.K. Abdul-Sada, H.W. Kroto, J. Chem. Soc. Chem. Commun. 1990, 1423–
1425 (1990)
D. Toptygin, J. Fluoresc. 13, 201–219 (2003)
K.W. Törnroos, Acta Crystallogr. Sect. C 50, 1646–1648 (1994)
E. Tsivion, S.P. Veccham, M. Head-Gordon, ChemPhysChem 18, 184–188 (2017)
S.P. Verevkin, H.-D. Beckhaus, C. Rüchardt, R. Haag, S.I. Kozhushkov, T. Zywietz, A. de Meijere,
H. Jiao, P. von R. Schleyer, J. Am. Chem. Soc. 120, 11130–11135 (1998)
K.B. Wiberg, Tetrahedron 24, 1083–1096 (1968)
K.B. Wiberg, Angew. Chem. Int. Ed. Engl. 25, 312–322 (1986)
R.B. Woodward, R. Hoffmann, J. Am. Chem. Soc. 87, 395–397 (1965)
R.B. Woodward, R. Hoffmann, Angew. Chem. Intern. Ed. Engl. 8, 781–853 (1969)
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
R.S. Mulliken, W.C. Ermler, Diatomic Molecules: Results of Ab Initio Calculations (Academic,
New York, 1977), pp. 33–38
L.A. Nafie, T.B. Freedman, J. Chem. Phys. 78, 7108–7115 (1983)
A. Nakahashi, Y. Yaguchi, N. Miura, M. Emura, K. Monde, J. Natl. Prod. 74, 707–711 (2011)
K. Nakamae, T. Nishino, H. Ohkubo, J. Macromol. Sci. -Phys. B30, 1–23 (1991)
Y. Naruse, J. Ma, K. Takeuchi, T. Nohara, S. Inagaki, Tetrahedron 62, 4491–4497 (2006)
T. Nishino, K. Nishi, T. Tendo, S. Tamba, A. Mori, K. Tanaka, D. Kawaguchi, K. Tanaka, Structure, Mechanics, and Surface Properties of Poly(3-alkylthiophene), Report of the 144th Poval
Committee, July 5 (Kyoto Univ, Japan, 2014)
K. Ohno, S. Maeda, Chem. Phys. Lett. 384, 277–282 (2004)
T.N. Olney, N.M. Cann, G. Cooper, C.E. Brion, Chem. Phys. 223, 59–98 (1997)
A.A. Ovchinnikov, Theoret. Chim. Acta 47, 297–304 (1978)
R.G. Parr, R.G. Pearson, J. Am. Chem. Soc. 105, 7512–7516 (1983)
L. Pauling, The Nature of the Chemical Bond (Cornell Univ. Press, Ithaca, N.Y., 1960)
R.G. Pearson, J. Am. Chem. Soc. 85, 3533–3539 (1963)
R.G. Pearson, J. Chem. Educ. 45, 581–586 and 643–648 (1968)
A. Peeters, C. van Alsenoy, F. Bartha, F. Bogár, M.–L. Zhang, V. van Doren, Int. J Quantum Chem.
91, 32–38 (2003)
J.P. Perdew, R.G. Parr, M. Levy, J.L. Balduz Jr., Phys. Rev. Lett. 49, 1691–1694 (1982)
A.E. Reed, F. Weinhold, J. Chem. Phys. 78, 4066–4073 (1983)
A.E. Reed, R.B. Weinstock, F. Weinhold, J. Chem. Phys. 83, 735–746 (1985)
A.E. Reed, F. Weinhold, J. Chem. Phys. 83, 1736–1740 (1985)
A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88, 899–926 (1988)
J.R. Rumble (ed.), CRC Handbook of Chemistry and Physics, 99th edn. 2018–2019 (CRC Press,
Boca Raton, Fl., 2018)
P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N.J.R. van Eikema Hommes, J. Am.
Chem. Soc. 118, 6317–6318 (1996)
J. Sauer, R. Sustmann, Angew. Chem. Int. Ed. Engl. 19, 779–807 (1980)
H.B. Schlegel, WIREs Comput. Mol. Sci. 1, 790–809 (2011)
C. Shang, Z.-P. Liu, J. Chem. Theory Comput. 8, 2215–2222 (2012)
K. Shizu, M. Uejima, H. Nomura, T. Sato, K. Tanaka, H. Kaji, C. Adachi, Phys. Rev. Applied
3(014001), 1–7 (2015a)
K. Shizu, H. Noda, H. Tanaka, M. Taneda, M. Uejima, T. Sato, K. Tanaka, H. Kaji, C. Adachi, J.
Phys. Chem. C 119, 26283–26289 (2015b)
O.V. Sizova, L.V. Skripnikov, A. Yu Sokolov, J. Mol. Struct. THOECHEM 870, 1–9 (2008)
Z. Špitalský, T. Bleha, Macromol. Theory Simul. 10, 833–841 (2001)
P.J. Stephens, J.J. Pan, F.J. Devlin, K. Krohn, T. Kurtán, J. Org. Chem. 72, 3521–3536 (2007)
R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 121, 3414–3420 (1999)
K. Tanaka, K. Ohzeki, S. Nankai, T. Yamabe, H. Shirakawa, J. Phys. Chem. Solids 44, 1069–1075
(1983)
K. Tanaka, S. Wang, T. Yamabe, Synth. Metals 30, 57–65 (1989)
K. Tashiro, Prog. Polym. Sci. 18, 377–435 (1993)
R. Taylor, J.P. Hare, A.K. Abdul-Sada, H.W. Kroto, J. Chem. Soc. Chem. Commun. 1990, 1423–
1425 (1990)
D. Toptygin, J. Fluoresc. 13, 201–219 (2003)
K.W. Törnroos, Acta Crystallogr. Sect. C 50, 1646–1648 (1994)
E. Tsivion, S.P. Veccham, M. Head-Gordon, ChemPhysChem 18, 184–188 (2017)
S.P. Verevkin, H.-D. Beckhaus, C. Rüchardt, R. Haag, S.I. Kozhushkov, T. Zywietz, A. de Meijere,
H. Jiao, P. von R. Schleyer, J. Am. Chem. Soc. 120, 11130–11135 (1998)
K.B. Wiberg, Tetrahedron 24, 1083–1096 (1968)
K.B. Wiberg, Angew. Chem. Int. Ed. Engl. 25, 312–322 (1986)
R.B. Woodward, R. Hoffmann, J. Am. Chem. Soc. 87, 395–397 (1965)
R.B. Woodward, R. Hoffmann, Angew. Chem. Intern. Ed. Engl. 8, 781–853 (1969)