Theor Chem Acc (2015) 134:115
1 3
9. Tokmachev AM, Tchougréeff AL, Dronskowski R (2010)
Hydrogen-bond networks in water clusters ( H 2 O) 20 : an exhaustive quantum-chemical analysis. ChemPhysChem 11:384–388
10. Kuo J-L, Coe JV, Singer SJ, Band YB, Ojamäe L (2001) On the
use of graph invariants for effi ciently generating hydrogen bond
topologies and predicting physical properties of water clusters
and ice. J Chem Phys 114:2527–2540
11. Kuo J-L, Singer SJ (2003) Graph invariants for periodic systems:
towards predicting physical properties from the hydrogen bond
topology of ice. Phys Rev E 67:016114
12. Singer SJ, Kuo J-L, Hirsch TK, Knight C, Ojamäe L, Klein ML
(2005) Hydrogen-bond topology and the ice VII/VIII and ice Ih/
XI proton-ordering phase transitions. Phys Rev Lett 94:135701
13. Knight C, Singer SJ, Kuo J-L, Hirsch TK, Ojamäe L, Klein ML
(2006) Hydrogen bond topology and the ice VII/VIII and ice Ih/
XI proton ordering phase transitions. Phys Rev E 73:056113
14. Knight C, Singer SJ (2006) A reexamination of the ice III/
IX hydrogen bond ordering phase transition. J Chem Phys
125:064506
15. Knight C, Singer SJ (2008) Hydrogen bond ordering in ice V and
the transition to ice XIII. J Chem Phys 129:164513
16. Knight C, Singer SJ (2009) Site disorder in ice VII arising from
hydrogen bond fl uctuations. J Phys Chem A 113:12433–12438
17. Tokmachev AM, Dronskowski R (2011) Hydrogen-bond networks in fi nite ice nanotubes. J Comp Chem 32:99–105
18. Tokmachev AM, Tchougréeff AL (2001) Semiempirical implementation of strictly localized geminals for analysis of molecular
electronic structure. J Comp Chem 22:752–764
19. Tokmachev AM, Tchougréeff AL (2003) Fast NDDO method for
molecular structure calculations based on strictly localized geminals. J Phys Chem A 107:358–365
20. Tokmachev AM, Tchougréeff AL (2005) Effi cient multipole
model and linear scaling of NDDO-based methods. J Phys Chem
A 109:7613–7620
21. Tchougréeff AL, Tokmachev AM, Dronskowski R (2009)
Multipole model for the electron group function method. J Phys
Chem A 113:11406–11415
22. Surján PR (1999) An introduction to the theory of geminals. Top
Curr Chem 203:63–88
23. Tokmachev AM (2015) Perspectives of geminal methods for
large molecular systems. Int J Quantum Chem. doi: 10.1002/
qua.24963
24. Jeszenszki P, Nagy PR, Zoboki T, Szabados Á, Surján PR (2014)
Perspectives of APSG-based multireference perturbation theories. Int J Quantum Chem 114:1048–1052
25. Tokmachev AM, Tchougréeff AL (2006) Group functions
approach based on the combination of strictly local geminals and
molecular orbitals. Int J Quantum Chem 106:571–587
26. Luo C, Fa W, Zhou J, Dong J, Zeng XC (2008) Ferroelectric
ordering in ice nanotubes confi ned in carbon nanotubes. Nano
Lett 8:2607–2612
27. Mikami F, Matsuda K, Kataura H, Maniwa Y (2009) Dielectric
properties of water inside single-walled carbon nanotubes. ACS
Nano 3:1279–1287
164
Reprinted from the journal
1 3
9. Tokmachev AM, Tchougréeff AL, Dronskowski R (2010)
Hydrogen-bond networks in water clusters ( H 2 O) 20 : an exhaustive quantum-chemical analysis. ChemPhysChem 11:384–388
10. Kuo J-L, Coe JV, Singer SJ, Band YB, Ojamäe L (2001) On the
use of graph invariants for effi ciently generating hydrogen bond
topologies and predicting physical properties of water clusters
and ice. J Chem Phys 114:2527–2540
11. Kuo J-L, Singer SJ (2003) Graph invariants for periodic systems:
towards predicting physical properties from the hydrogen bond
topology of ice. Phys Rev E 67:016114
12. Singer SJ, Kuo J-L, Hirsch TK, Knight C, Ojamäe L, Klein ML
(2005) Hydrogen-bond topology and the ice VII/VIII and ice Ih/
XI proton-ordering phase transitions. Phys Rev Lett 94:135701
13. Knight C, Singer SJ, Kuo J-L, Hirsch TK, Ojamäe L, Klein ML
(2006) Hydrogen bond topology and the ice VII/VIII and ice Ih/
XI proton ordering phase transitions. Phys Rev E 73:056113
14. Knight C, Singer SJ (2006) A reexamination of the ice III/
IX hydrogen bond ordering phase transition. J Chem Phys
125:064506
15. Knight C, Singer SJ (2008) Hydrogen bond ordering in ice V and
the transition to ice XIII. J Chem Phys 129:164513
16. Knight C, Singer SJ (2009) Site disorder in ice VII arising from
hydrogen bond fl uctuations. J Phys Chem A 113:12433–12438
17. Tokmachev AM, Dronskowski R (2011) Hydrogen-bond networks in fi nite ice nanotubes. J Comp Chem 32:99–105
18. Tokmachev AM, Tchougréeff AL (2001) Semiempirical implementation of strictly localized geminals for analysis of molecular
electronic structure. J Comp Chem 22:752–764
19. Tokmachev AM, Tchougréeff AL (2003) Fast NDDO method for
molecular structure calculations based on strictly localized geminals. J Phys Chem A 107:358–365
20. Tokmachev AM, Tchougréeff AL (2005) Effi cient multipole
model and linear scaling of NDDO-based methods. J Phys Chem
A 109:7613–7620
21. Tchougréeff AL, Tokmachev AM, Dronskowski R (2009)
Multipole model for the electron group function method. J Phys
Chem A 113:11406–11415
22. Surján PR (1999) An introduction to the theory of geminals. Top
Curr Chem 203:63–88
23. Tokmachev AM (2015) Perspectives of geminal methods for
large molecular systems. Int J Quantum Chem. doi: 10.1002/
qua.24963
24. Jeszenszki P, Nagy PR, Zoboki T, Szabados Á, Surján PR (2014)
Perspectives of APSG-based multireference perturbation theories. Int J Quantum Chem 114:1048–1052
25. Tokmachev AM, Tchougréeff AL (2006) Group functions
approach based on the combination of strictly local geminals and
molecular orbitals. Int J Quantum Chem 106:571–587
26. Luo C, Fa W, Zhou J, Dong J, Zeng XC (2008) Ferroelectric
ordering in ice nanotubes confi ned in carbon nanotubes. Nano
Lett 8:2607–2612
27. Mikami F, Matsuda K, Kataura H, Maniwa Y (2009) Dielectric
properties of water inside single-walled carbon nanotubes. ACS
Nano 3:1279–1287
164
Reprinted from the journal