Theor Chem Acc (2015) 134:109
1 3
as an undergraduate student in a collaborative research involving
Professors Péter Surján and Jenő Kürti at Eötvös University, Budapest, Hungary [ 5 ]. This research has later been extended to various
other topics of conjugated π -electron systems during the doctoral student period of the present author under the supervision of Professor
Péter Surján, between 1992 and 1996 [ 51 – 54 ]. Recently, the present
author’s research is centered around the theoretical design of functional materials for effi cient electrochemical energy storage devices
(batteries), especially those derived from conjugated π -electron systems, such as functionalized boron nitrides [ 55 – 57 ], still benefi tting
from the conjugated π -electron system studies conducted two decades
ago with Professor Péter Surján. The author also thanks Prof. J. Kürti
(Eötvös University, Budapest, Hungary) for helpful discussions in
the subject of the present work and NERSC (U.S. DOE DE-AC0205CH11231) for the use of computational resources.
References
1. André J, Delhalle J, Brédas J (1991) Quantum chemistry aided
design of organic polymers: an introduction to the quantum
chemistry of polymers and its applications. Lecture and course
notes in chemistry series. World Scientifi c, ISBN 9789810200046
2. Leclerc M, Morin J (2010) Design and synthesis of conjugated
polymers. Wiley, ISBN 9783527629794
3. Nalwa H (2000) Handbook of advanced electronic and photonic
materials and devices. Academic Press, ISBN 9780125137454
4. Kürti J, Surján P, Kertész M, Frapper G (1993) Synth Met
57:4338
5. Surján PR, Németh K (1993) Synth Met 57:4260
6. Yang S, Kertesz M (2007) Macromolecules 40:6740
7. Kertesz M, Cui C (1992) In: Electronic properties of polymers.
Springer, New York, pp 397–400
8. Terdik JZ, Németh K, Harkay KC, Terry JH Jr, Spentzouris L,
Velázquez D, Rosenberg R, Srajer G (2012) Phys Rev B 86:035142
9. Pintschovius L (1978) Colloid Polym Sci 256:883
10. Burt FP (1910) J Chem Soc Trans 97:1171
11. Walatka V, Labes M, Perlstein JH (1973) Phys Rev Lett 31:1139
12. Greene R, Street GB, Suter L (1975) Phys Rev Lett 34:577
13. Chiang C, Fincher C, Park Y, Heeger A, Shirakawa H, Louis E,
Gau S, MacDiarmid AG (1977) Phys Rev Lett 39:1098
14. Chiang C, Druy M, Gau S, Heeger A, Louis E, MacDiarmid AG,
Park Y, Shirakawa H (1978) J Am Chem Soc 100:1013
15. Shirakawa H, Louis EJ, MacDiarmid AG, Chiang CK, Heeger AJ
(1977) J Chem Soc Chem Commun 16:578–580
16. Fincher C Jr, Ozaki M, Tanaka M, Peebles D, Lauchlan L,
Heeger A, MacDiarmid A (1979) Phys Rev B 20:1589
17. Peierls R (1955) Quantum theory of solids. International series
of monographs on physics. Clarendon Press, Oxford
18. Jahn HA, Teller E (1937) Proceedings of the Royal Society of London. Series A, mathematical and physical sciences, pp 220–235
19. Toombs GA (1978) Phys Rep 40:181
20. Aissing G, Monkhorst HJ, Hu C (1993) Int J Quantum Chem
48:245
21. Yannoni C, Clarke T (1983) Phys Rev Lett 51:1191
22. Müller H, Svensson S, Birch J, Kvick Å (1997) Inorg Chem
36:1488
23. Keller H (1977) Chemistry and physics of one-dimensional
metals, NATO ASI series. Series B: physics. Springer, ISBN
9780306357251
24. Kertész M, Koller J, Ažman A, Suhai S (1975) Phys Lett A 55:107
25. Dovesi R, Pisani C, Roetti C, Saunders V (1984) J Chem Phys
81:2839
26. Causa M, Dovesi R, Pisani C, Roetti C, Saunders V (1988) J
Chem Phys 88:3196
27. Németh K, Unni AK, Kalnmals C, Segre CU, Kaduk J, Bloom
ID, Maroni VA (2015) RSC Adv 5:55986
28. Ruschewitz U (2006) Zeitschrift für anorganische und allgemeine Chemie 632:705
29. Radchenko S, Petrov A (1989) Russ Chem Rev 58:948
30. Gedridge RW Jr, Brandsma L, Nissan RA, Verkruijsse HD, Harder
S, De Jong RL, O’Connor CJ (1992) Organometallics 11:418
31. Wiberg E, Wiberg N (2001) Inorganic chemistry. Academic
Press, ISBN 9780123526519
32. Balamurugan B, Mehta B, Shivaprasad S (2003) Appl Phys Lett
82:115
33. Judai K, Nishijo J, Nishi N (2006) Adv Mater 18:2842
34. Brandsma L, Heus-Kloos Y, van der Heiden R, Verkruijsse
H (1988) Preparative acetylenic chemistry. Elsevier, ISBN
9780444429605
35. Brandsma L (2003) Best synthetic methods: acetylenes, allenes
and cumulenes: acetylenes, allenes and cumulenes. Best synthetic methods. Elsevier Science, ISBN 9780080542201
36. Stang P, Diederich F (2008) Modern acetylene chemistry. Wiley,
ISBN 9783527615261
37. Hlavatỳ J, Kavan L (1998) Die Angewandte Makromolekulare
Chemie 254:75
38. Cataldo F (1997) Polym Int 44:191
39. Cataldo F (1998) Eur J Solid State Inorg Chem 35:293
40. Cataldo F, Capitani D (1999) Mater Chem Phys 59:225
41. Cataldo F (2005) Polyynes: synthesis, properties, and applications. Taylor & Francis, ISBN 9781420027587
42. Campbell RW (1975) P-phenylene sulfi de polymers. US patent
3,919,177
43. Duan B, Wang W, Wang A, Yuan K, Yu Z, Zhao H, Qiu J, Yang Y
(2013) J Mater Chem A 1:13261
44. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni
C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I et al (2009)
J Phys Condens Matter 21:395502 (19pp). http://www.quantumespresso.org
45. Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria
GE, Constantin LA, Zhou X, Burke K (2008) Phys Rev Lett
100:136406
46. Sim G, Sutton L (1975) Molecular structure by diffraction methods. Nuclear magnetic resonance. Royal Society of Chemistry,
ISBN 9780851865270
47. Okada M, Tanaka K, Takata A, Yamabe T (1993) Synth Metals
59:223
48. Akahama Y, Kawamura H, Häusermann D, Hanfl and M, Shimomura O (1995) Phys Rev Lett 74:4690
49. Iota V, Yoo C, Cynn H (1999) Science 283:1510
50. Goh M, Matsushita S, Akagi K (2010) Chem Soc Rev 39:2466
51. Surján PR, Udvardi L, Németh K (1994) J Mol Struct (Thoechem) 311:55
52. Surján P, Németh K (1994) Solid State Commun 92:407
53. Surján P, Németh K, Bennati M, Grupp A, Mehring M (1996)
Chem Phys Lett 251:115
54. Bennati M, Németh K, Surján P, Mehring M (1996) J Chem
Phys 105:4441
55. Németh K (2014a) Int J Quantum Chem 114:1031
56. Németh K (2014b) J Chem Phys 141:054711
57. Nemeth K (2015) Functionalized boron nitride materials as electroactive species in electrochemical energy storage devices, patent pending, WO/2015/006161
58. Setyawan W, Curtarolo S (2010) Comput Mater Sci 49:299
204
Reprinted from the journal
1 3
as an undergraduate student in a collaborative research involving
Professors Péter Surján and Jenő Kürti at Eötvös University, Budapest, Hungary [ 5 ]. This research has later been extended to various
other topics of conjugated π -electron systems during the doctoral student period of the present author under the supervision of Professor
Péter Surján, between 1992 and 1996 [ 51 – 54 ]. Recently, the present
author’s research is centered around the theoretical design of functional materials for effi cient electrochemical energy storage devices
(batteries), especially those derived from conjugated π -electron systems, such as functionalized boron nitrides [ 55 – 57 ], still benefi tting
from the conjugated π -electron system studies conducted two decades
ago with Professor Péter Surján. The author also thanks Prof. J. Kürti
(Eötvös University, Budapest, Hungary) for helpful discussions in
the subject of the present work and NERSC (U.S. DOE DE-AC0205CH11231) for the use of computational resources.
References
1. André J, Delhalle J, Brédas J (1991) Quantum chemistry aided
design of organic polymers: an introduction to the quantum
chemistry of polymers and its applications. Lecture and course
notes in chemistry series. World Scientifi c, ISBN 9789810200046
2. Leclerc M, Morin J (2010) Design and synthesis of conjugated
polymers. Wiley, ISBN 9783527629794
3. Nalwa H (2000) Handbook of advanced electronic and photonic
materials and devices. Academic Press, ISBN 9780125137454
4. Kürti J, Surján P, Kertész M, Frapper G (1993) Synth Met
57:4338
5. Surján PR, Németh K (1993) Synth Met 57:4260
6. Yang S, Kertesz M (2007) Macromolecules 40:6740
7. Kertesz M, Cui C (1992) In: Electronic properties of polymers.
Springer, New York, pp 397–400
8. Terdik JZ, Németh K, Harkay KC, Terry JH Jr, Spentzouris L,
Velázquez D, Rosenberg R, Srajer G (2012) Phys Rev B 86:035142
9. Pintschovius L (1978) Colloid Polym Sci 256:883
10. Burt FP (1910) J Chem Soc Trans 97:1171
11. Walatka V, Labes M, Perlstein JH (1973) Phys Rev Lett 31:1139
12. Greene R, Street GB, Suter L (1975) Phys Rev Lett 34:577
13. Chiang C, Fincher C, Park Y, Heeger A, Shirakawa H, Louis E,
Gau S, MacDiarmid AG (1977) Phys Rev Lett 39:1098
14. Chiang C, Druy M, Gau S, Heeger A, Louis E, MacDiarmid AG,
Park Y, Shirakawa H (1978) J Am Chem Soc 100:1013
15. Shirakawa H, Louis EJ, MacDiarmid AG, Chiang CK, Heeger AJ
(1977) J Chem Soc Chem Commun 16:578–580
16. Fincher C Jr, Ozaki M, Tanaka M, Peebles D, Lauchlan L,
Heeger A, MacDiarmid A (1979) Phys Rev B 20:1589
17. Peierls R (1955) Quantum theory of solids. International series
of monographs on physics. Clarendon Press, Oxford
18. Jahn HA, Teller E (1937) Proceedings of the Royal Society of London. Series A, mathematical and physical sciences, pp 220–235
19. Toombs GA (1978) Phys Rep 40:181
20. Aissing G, Monkhorst HJ, Hu C (1993) Int J Quantum Chem
48:245
21. Yannoni C, Clarke T (1983) Phys Rev Lett 51:1191
22. Müller H, Svensson S, Birch J, Kvick Å (1997) Inorg Chem
36:1488
23. Keller H (1977) Chemistry and physics of one-dimensional
metals, NATO ASI series. Series B: physics. Springer, ISBN
9780306357251
24. Kertész M, Koller J, Ažman A, Suhai S (1975) Phys Lett A 55:107
25. Dovesi R, Pisani C, Roetti C, Saunders V (1984) J Chem Phys
81:2839
26. Causa M, Dovesi R, Pisani C, Roetti C, Saunders V (1988) J
Chem Phys 88:3196
27. Németh K, Unni AK, Kalnmals C, Segre CU, Kaduk J, Bloom
ID, Maroni VA (2015) RSC Adv 5:55986
28. Ruschewitz U (2006) Zeitschrift für anorganische und allgemeine Chemie 632:705
29. Radchenko S, Petrov A (1989) Russ Chem Rev 58:948
30. Gedridge RW Jr, Brandsma L, Nissan RA, Verkruijsse HD, Harder
S, De Jong RL, O’Connor CJ (1992) Organometallics 11:418
31. Wiberg E, Wiberg N (2001) Inorganic chemistry. Academic
Press, ISBN 9780123526519
32. Balamurugan B, Mehta B, Shivaprasad S (2003) Appl Phys Lett
82:115
33. Judai K, Nishijo J, Nishi N (2006) Adv Mater 18:2842
34. Brandsma L, Heus-Kloos Y, van der Heiden R, Verkruijsse
H (1988) Preparative acetylenic chemistry. Elsevier, ISBN
9780444429605
35. Brandsma L (2003) Best synthetic methods: acetylenes, allenes
and cumulenes: acetylenes, allenes and cumulenes. Best synthetic methods. Elsevier Science, ISBN 9780080542201
36. Stang P, Diederich F (2008) Modern acetylene chemistry. Wiley,
ISBN 9783527615261
37. Hlavatỳ J, Kavan L (1998) Die Angewandte Makromolekulare
Chemie 254:75
38. Cataldo F (1997) Polym Int 44:191
39. Cataldo F (1998) Eur J Solid State Inorg Chem 35:293
40. Cataldo F, Capitani D (1999) Mater Chem Phys 59:225
41. Cataldo F (2005) Polyynes: synthesis, properties, and applications. Taylor & Francis, ISBN 9781420027587
42. Campbell RW (1975) P-phenylene sulfi de polymers. US patent
3,919,177
43. Duan B, Wang W, Wang A, Yuan K, Yu Z, Zhao H, Qiu J, Yang Y
(2013) J Mater Chem A 1:13261
44. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni
C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I et al (2009)
J Phys Condens Matter 21:395502 (19pp). http://www.quantumespresso.org
45. Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria
GE, Constantin LA, Zhou X, Burke K (2008) Phys Rev Lett
100:136406
46. Sim G, Sutton L (1975) Molecular structure by diffraction methods. Nuclear magnetic resonance. Royal Society of Chemistry,
ISBN 9780851865270
47. Okada M, Tanaka K, Takata A, Yamabe T (1993) Synth Metals
59:223
48. Akahama Y, Kawamura H, Häusermann D, Hanfl and M, Shimomura O (1995) Phys Rev Lett 74:4690
49. Iota V, Yoo C, Cynn H (1999) Science 283:1510
50. Goh M, Matsushita S, Akagi K (2010) Chem Soc Rev 39:2466
51. Surján PR, Udvardi L, Németh K (1994) J Mol Struct (Thoechem) 311:55
52. Surján P, Németh K (1994) Solid State Commun 92:407
53. Surján P, Németh K, Bennati M, Grupp A, Mehring M (1996)
Chem Phys Lett 251:115
54. Bennati M, Németh K, Surján P, Mehring M (1996) J Chem
Phys 105:4441
55. Németh K (2014a) Int J Quantum Chem 114:1031
56. Németh K (2014b) J Chem Phys 141:054711
57. Nemeth K (2015) Functionalized boron nitride materials as electroactive species in electrochemical energy storage devices, patent pending, WO/2015/006161
58. Setyawan W, Curtarolo S (2010) Comput Mater Sci 49:299
204
Reprinted from the journal