604
A. V. Luzanov
13. Garner MH, Bro-Jørgensen W, Pedersen PD, Solomon GC (2018) Reverse bond-length alternation in Cumulenes: candidates for increasing electronic transmission with length. J Phys
Chem C 122:26777–26789
14. Refaely-Abramson S, Sharifzadeh S, Jain M, Baer R, Neaton JB, Kronik L (2013) Gap renormalization of molecular crystals from density-functional theory. Phys Rev B 88:081204-1-5
15. Chen Y, Tamblyn I, Quek SY (2017) Energy level alignment at hybridized organic-metal
interfaces: the role of many-electron effects. J Phys Chem C 121:13125–13134
16. Xuan F, Chen Y, Quek SY (2019) Quasiparticle levels at large interface systems from manybody perturbation theory: the XAF-GW Method. J Chem Theory Comput 15:3824–3835
17. Hüser F, Solomon GC (2015) From chemistry to functionality: trends for the length dependence
of the thermopower in molecular junctions. J Phys Chem C 119:14056–14062
18. Luzanov AV (2019) Single-molecule electronic materials: Conductance of π-conjugated
oligomers within quasi-correlated tight-binding model. Funct Mater 26:152–163
19. Luzanov AV (2019) Single-molecule conductance theory using different orbitals for different
spins: Applications to π-electrons in graphenes molecules. In: Fesenko O, Yatsenko L (eds)
Nanophotonics, nanooptics, nanobiotechnology and their applications. Springer proceedings
in physics, vol 222. Springer, Cham, pp 341–358
20. Kutzelnigg W (2007) What I like about Hückel theory. J Comput Chem 28:25–34
21. Luzanov AV (2019) Extended quasi-correlated orbitals with long-range effects: application to
organic single-molecule electronics. Funct Mater 27:147–158
22. Luzanov AV (2014) Effectively unpaired electrons in bipartite lattices within the generalized
tight-binding approximation: application to graphene nanoflakes. Funct Mater 21:437–447
23. Luzanov AV (2016) Effectively unpaired electrons for singlet states: from diatomics to graphene
nanoclusters. In: Leszczynski J, Shukla MK (eds) Practical aspects of computational chemistry
IV. Springer, Boston, pp 151–206
24. Amos T, Woodwars M (1969) Configuration-interaction calculations for small Pi systems. J
Chem Phys 50:119–123
25. Pedersen KGL, Strange, M, Leijnse M, Hedegard P, Solomon GC, Paaske J (2014) Quantum
interference in off-resonant transport through single molecules. Phys Rev B90:125413- 1-11
26. Fowler PW, Pickup BT, Todorova TZ, Myrvold W (2009) Conduction in graphenes. J Chem
Phys 131:244110-1-8
27. Tsuji Y, Hoffmann R, Movassagh R, Datta S (2014) Quantum interference in polyenes. J Chem
Phys 141:224311-1-13
28. Heilbronner E (1962) Über einen graphentheoretischen Zusammenhang zwischen dem
Hückel’schen MO-Verfahren und dem Formalismus der Resonanztheorie. Helv Chim Acta
45:1722–1725
29. Seminario JM (ed) (2007) Molecular and nano electronics: analysis, design and simulation.
Elsevier, Amsterdam
30. Cyvin SJ, Gutman I (1988) Lecture Notes in Chemistry, Kekulé Structures in Benzenoid
Hydrocarbons. Springer, Berlin
31. Kobayashi M, Taketsugu T (2016) Divide-and-conquer hartree-fock-bogoliubov method and
its application to conjugated diradical systems. Chem Lett 45:1268–1270
32. Tobe Y, Kubo T (eds) (2018) Physical organic chemistry of quinodimethanes. Springer, Cham
33. Pauling L, Brockway LO, Beach JY (1935) The dependence of interatomic distance on single
bond—double bond resonance. J Am Chem Soc 57:2705–2709
34. Ham NS (1958) Mobile bond orders in the resonance and molecular orbital theories. J Chem
Phys 29:1229–1231
35. Emri J, Lente G (2004) Use of an electron equivalent relationship between bond length and bond
order to study chemical bonding. Part II. A study of bond orders, bond lengths and aromaticity
in polycyclic aromatic hydrocarbons. J Mol Struct THEOCHEM 671:211–219
36. Radenkovi´ c S, Gutman I, Anti´ c M (2014) A case of breakdown of the Pauling bond order
concept. Chem Phys Lett 614:104–109
37. Luzanov AV (2018) Cyclic aromaticity within Hückel and quasi-correlated Hückel-like models.
Kharkov Univ Bull Chem Ser 31(54):6–18
A. V. Luzanov
13. Garner MH, Bro-Jørgensen W, Pedersen PD, Solomon GC (2018) Reverse bond-length alternation in Cumulenes: candidates for increasing electronic transmission with length. J Phys
Chem C 122:26777–26789
14. Refaely-Abramson S, Sharifzadeh S, Jain M, Baer R, Neaton JB, Kronik L (2013) Gap renormalization of molecular crystals from density-functional theory. Phys Rev B 88:081204-1-5
15. Chen Y, Tamblyn I, Quek SY (2017) Energy level alignment at hybridized organic-metal
interfaces: the role of many-electron effects. J Phys Chem C 121:13125–13134
16. Xuan F, Chen Y, Quek SY (2019) Quasiparticle levels at large interface systems from manybody perturbation theory: the XAF-GW Method. J Chem Theory Comput 15:3824–3835
17. Hüser F, Solomon GC (2015) From chemistry to functionality: trends for the length dependence
of the thermopower in molecular junctions. J Phys Chem C 119:14056–14062
18. Luzanov AV (2019) Single-molecule electronic materials: Conductance of π-conjugated
oligomers within quasi-correlated tight-binding model. Funct Mater 26:152–163
19. Luzanov AV (2019) Single-molecule conductance theory using different orbitals for different
spins: Applications to π-electrons in graphenes molecules. In: Fesenko O, Yatsenko L (eds)
Nanophotonics, nanooptics, nanobiotechnology and their applications. Springer proceedings
in physics, vol 222. Springer, Cham, pp 341–358
20. Kutzelnigg W (2007) What I like about Hückel theory. J Comput Chem 28:25–34
21. Luzanov AV (2019) Extended quasi-correlated orbitals with long-range effects: application to
organic single-molecule electronics. Funct Mater 27:147–158
22. Luzanov AV (2014) Effectively unpaired electrons in bipartite lattices within the generalized
tight-binding approximation: application to graphene nanoflakes. Funct Mater 21:437–447
23. Luzanov AV (2016) Effectively unpaired electrons for singlet states: from diatomics to graphene
nanoclusters. In: Leszczynski J, Shukla MK (eds) Practical aspects of computational chemistry
IV. Springer, Boston, pp 151–206
24. Amos T, Woodwars M (1969) Configuration-interaction calculations for small Pi systems. J
Chem Phys 50:119–123
25. Pedersen KGL, Strange, M, Leijnse M, Hedegard P, Solomon GC, Paaske J (2014) Quantum
interference in off-resonant transport through single molecules. Phys Rev B90:125413- 1-11
26. Fowler PW, Pickup BT, Todorova TZ, Myrvold W (2009) Conduction in graphenes. J Chem
Phys 131:244110-1-8
27. Tsuji Y, Hoffmann R, Movassagh R, Datta S (2014) Quantum interference in polyenes. J Chem
Phys 141:224311-1-13
28. Heilbronner E (1962) Über einen graphentheoretischen Zusammenhang zwischen dem
Hückel’schen MO-Verfahren und dem Formalismus der Resonanztheorie. Helv Chim Acta
45:1722–1725
29. Seminario JM (ed) (2007) Molecular and nano electronics: analysis, design and simulation.
Elsevier, Amsterdam
30. Cyvin SJ, Gutman I (1988) Lecture Notes in Chemistry, Kekulé Structures in Benzenoid
Hydrocarbons. Springer, Berlin
31. Kobayashi M, Taketsugu T (2016) Divide-and-conquer hartree-fock-bogoliubov method and
its application to conjugated diradical systems. Chem Lett 45:1268–1270
32. Tobe Y, Kubo T (eds) (2018) Physical organic chemistry of quinodimethanes. Springer, Cham
33. Pauling L, Brockway LO, Beach JY (1935) The dependence of interatomic distance on single
bond—double bond resonance. J Am Chem Soc 57:2705–2709
34. Ham NS (1958) Mobile bond orders in the resonance and molecular orbital theories. J Chem
Phys 29:1229–1231
35. Emri J, Lente G (2004) Use of an electron equivalent relationship between bond length and bond
order to study chemical bonding. Part II. A study of bond orders, bond lengths and aromaticity
in polycyclic aromatic hydrocarbons. J Mol Struct THEOCHEM 671:211–219
36. Radenkovi´ c S, Gutman I, Anti´ c M (2014) A case of breakdown of the Pauling bond order
concept. Chem Phys Lett 614:104–109
37. Luzanov AV (2018) Cyclic aromaticity within Hückel and quasi-correlated Hückel-like models.
Kharkov Univ Bull Chem Ser 31(54):6–18