Teorinės fizikos ir astronomijos institutas Teorinės fizikos ir astronomijos institutas

Šaltųjų atomų ir kondensuotų molekulinių darinių grupė » Darbuotojai

habil. dr. Viktorija Gineitytė

afilijuota vyresnioji mokslo darbuotoja

Kab. A434
Tel. 
El. p. 
 
  1. A.B. Bolotin, D.B. Shatkovskaya, and V.L. Gineitytė, The predictive abilities of the semi-empirical methods CNDO/2, indo and MINDO/3: An investigation of the catalytic dehydrochlorination of 1,1,2-trichloroethane, Chemical Physics Letters 107 (4-5), p. 431-433 (1984); doi:10.1016/S0009-2614(84)80249-3.
  2. V. Gineitytė and D. Shatkovskaya, The investigation of density-matrix properties for saturated molecules, J. Mol. Struct.: THEOCHEM 201, p. 49-57 (1989); doi:10.1016/0166-1280(89)87061-7.
  3. V. Gineitytė, On the relation between localized molecular orbitals and one-electron density matrices of alkanes, J. Mol. Struct.: THEOCHEM 288 (1-2), p. 111-118 (1993); doi:10.1016/0166-1280(93)90100-P.
  4. V. Gineitytė, The common quantum-mechanical problem for the whole class of alkanes as a matrix generalization of the definite two-level probl, J. Mol. Struct.: THEOCHEM 333 (3), p. 297-306 (1995); doi:10.1016/0166-1280(94)03934-D; PDF.
  5. V. Gineitytė, Substantiation of the basis set orthogonality assumption for saturated molecules and crystals on account of their common topological structure, J. Mol. Struct.: THEOCHEM 342 (1-3), p. 219-229 (1995); doi:10.1016/0166-1280(95)90125-6; PDF.
  6. V. Gineitytė, Towards a unified localized description of the electronic structure of saturated organic molecules, J. Mol. Struct.: THEOCHEM 343 (1-3), p. 183-194 (1995); doi:10.1016/0166-1280(95)90555-3; PDF.
  7. V. Gineitytė, Interpretation of the inductive effect of heteroatoms in substituted alkanes on the basis of both the one-electron density matrix and localized molecular orbitals, J. Mol. Struct.: THEOCHEM 364 (1), p. 85-96 (1996); doi:10.1016/0166-1280(95)04462-0; PDF.
  8. V. Gineitytė, Total energies of alkanes in terms of through-space and through-bond interactions. Analysis of the one-electron density matrix, J. Mol. Struct.: THEOCHEM 430 (1-3), p. 97-104 (1998); doi:10.1016/S0166-1280(98)90223-8; PDF.
  9. V. Gineitytė, Additive components of heteroatom influence in substituted alkanes. Polarization and depolarization of bonds, J. Mol. Struct.: THEOCHEM 434 (1-3), p. 43-51 (1998); doi:10.1016/S0166-1280(98)00071-2; PDF.
  10. V. Gineitytė, Block Diagonalization Problem for a Fockian Matrix of Molecule and Its Solution by Means of Noncommutative Rayleigh-Schrodinger Perturbation Theory, International Journal of Quantum Chemistry 68, p. 119-127 (1998); PDF.
  11. V. Gineitytė, The Matrix Form of the Noncanonical Theory of Molecular Orbitals, International Journal of Quantum Chemistry 72, p. 559-570 (1999); PDF.
  12. V. Gineitytė, A local point of view to intermolecular bonding of saturated organic molecules, J. Mol. Struct.: THEOCHEM 465 (2-3), p. 183-192 (1999); doi:10.1016/S0166-1280(98)00327-3; PDF.
  13. V. Gineitytė, Application of the non-canonical method of molecular orbitals for investigation of electronic structures of conjugated hydrocarbons, J. Mol. Struct.: THEOCHEM 487 (3), p. 231-240 (1999); doi:10.1016/S0166-1280(98)00600-9; PDF.
  14. V. Gineitytė, On the future of the Hückel model, J. Mol. Struct.: THEOCHEM 491 (1-3), p. 205-209 (1999); doi:10.1016/S0166-1280(99)00116-5; PDF.
  15. I. Gutman, V. Gineitytė, M. Lepovic and M. Petrovic, The high-energy band in the photoelectron spectrum of alkanes and its dependence on molecular structure, J. Serb. Chem. Soc. 64 (11), p. 673-680 (1999); PDF.
  16. V. Gineitytė, Generalization of the Dewar formula for total energies of molecules, Int. J. Quant. Chem. 77 (2), p. 534-543 (2000); PDF.
  17. V. Gineitytė, The rebonding effect in hydrocarbons as a quantum-chemical analogue of the classical concept of conjugation, J. Mol. Struct.: THEOCHEM 497 (1-3), p. 83-90 (2000); doi:10.1016/S0166-1280(99)00199-2; PDF.
  18. V. Gineitytė, Heteroatom influence in substituted benzenes and pyridine-like heterocycles in terms of direct and indirect intramolecular interactions, J. Mol. Struct.: THEOCHEM 507 (1-3), p. 253-263 (2000); doi:10.1016/S0166-1280(99)00397-8; PDF.
  19. V. Gineitytė, The trans-effect of heteroatom in terms of through-space and through-bond interactions. Comparison to the inductive effect, J. Mol. Struct.: THEOCHEM 532 (1-3), p. 257-267 (2000); doi:10.1016/S0166-1280(00)00557-1; PDF.
  20. V. Gineitytė, An extended model of the SN2 reaction between a substituted alkane and nucleophile, J. Mol. Struct.: THEOCHEM 541 (1-3), p. 1-10 (2001); doi:10.1016/S0166-1280(00)00628-X; PDF.
  21. V. Gineitytė, Non-additive effects of two substituents in disubstituted benzenes in terms of indirect interorbital interactions, J. Mol. Struct.: THEOCHEM 546 (1-3), p. 107-117 (2001); doi:10.1016/S0166-1280(01)00433-X; PDF.
  22. V. Gineitytė, Interpretation of energy bands of regular quasi-one- dimensional systems in terms of local structure, Int. J. Quant. Chem. 81 (5), p.321-331 (2001); PDF.
  23. V. Gineitytė, On the relation between the stabilization energy of a molecular system and the respective charge redistribution, J. Mol. Struct.: THEOCHEM 585 (1-3), p. 15-25 (2002); doi:10.1016/S0166-1280(02)00028-3; PDF.
  24. V. Gineitytė, Direct and indirect interactions of orbitals as an efficient tool for investigation of chemical reactivity. The AdE2 reaction of substituted ethenes, J. Mol. Struct.: THEOCHEM 588 (1-3), p. 99-112 (2002); doi:10.1016/S0166-1280(02)00146-X; PDF.
  25. V. Gineitytė A new perturbative approach for investigation of the bridge-assisted interactions in molecules and molecular systems, Lith. J. Phys. 42 (6), p. 397-407 (2002).
  26. V. Gineitytė, Semilocalized approach to investigation of chemical reactivity, Int. J. Quant. Chem. 94 (6), p. 302-316 (2003); PDF.
  27. V. Gineitytė, On the origin of the enhanced reactivity of α-halocarbonyl compounds in SN2 processes, J. Mol. Struct.: THEOCHEM 663 (1-3), p. 47-58 (2003); doi:10.1016/j.theochem.2003.08.063; PDF.
  28. V. Gineitytė, Application of the semilocalized approach to chemical reactivity of butadiene, J. Mol. Struct.: THEOCHEM 680 (1-3), p. 199-210 (2004); doi:10.1016/j.theochem.2004.03.036; PDF.
  29. V. Gineitytė, Non-commutative Rayleigh-Schrodinger perturbation theory and its applications in quantum chemistry (Review), Lith. J. Phys. 44 (3), p. 219-236 (2004); PDF.
  30. V. Gineitytė, Intrabond effects caused by interbond interaction in saturated organic molecules, Lith. J. Phys. 45 (1), p. 7-17 (2005); PDF.
  31. V. Gineitytė, Block-diagonalization problem for the common Huckel-type Hamiltonian matrix of alternant hydrocarbons and its nonperturbative solution, Int. J. Quant. Chem. 101 (3), p. 274-282 (2005); PDF.
  32. V. Gineitytė, On the direction of the additional dipole of a heteroatom-containing bond due to an external electron-donating effect, J. Mol. Struct.: THEOCHEM 713 (1-3), p. 93-99 (2005); doi:10.1016/j.theochem.2004.09.037; PDF.
  33. V. Gineitytė, An analogue of the Woodward–Hoffmann rule in terms of bond orders, J. Mol. Struct.: THEOCHEM 714 (2-3), p. 157-164 (2005); doi:10.1016/j.theochem.2004.08.049; PDF.
  34. V. Gineitytė, Indirect electron-donating effects governing the concerted bimolecular elimination processes, J. Mol. Struct.: THEOCHEM 726 (1-3), p. 205-212 (2005); doi:10.1016/j.theochem.2005.02.057; PDF.
  35. V. Gineitytė, Localized molecular orbitals in the Hückel model of perturbed alternant hydrocarbons and their relation to the charge-bond order matrix, Int. J. Quant. Chem. 105 (3) p. 232-245 (2005); doi:10.1002/qua.20689; PDF.
  36. V. Gineitytė, The suppressed reactivity of pyridine towards electrophiles as a result of an interplay between intra- and intermolecular interactions, J. Mol. Struct.: THEOCHEM 760 (1-3), p. 229-234 (2006); doi:10.1016/j.theochem.2005.12.018; PDF.
  37. V. Gineitytė, Second-order effects in the Hückel model of perturbed alternant hydrocarbons and their coincidence for specific one- and two-center perturbations, Int. J. Quant. Chem. 106 (9), p. 2145 - 2160 (2006); doi:10.1002/qua.20978; PDF.
  38. V. Gineitytė, The deconjugation effect in allyle ions under influence of an approaching reagent, J. Mol. Struct.: THEOCHEM 766 (1), p. 19-24 (2006); doi:10.1016/j.theochem.2006.03.030.
  39. V. Gineitytė, On the role of localized molecular orbitals in the formation of bond dipoles, J. Mol. Struct.: THEOCHEM 810 (1), p. 91 (2007); doi:10.1016/j.theochem.2007.02.002; PDF.
  40. V. Gineitytė, A simple topological factor determining the allowance of pericyclic reactions, Int. J. Quant. Chem. 108 (6), p. 1141 (2008); doi:10.1002/qua.21601; PDF.
  41. V. Gineitytė, Rules Governing the Effects of Substituents upon Alternant Conjugated Hydrocarbons, Croat. Chem. Acta 81 (3), pp. 487 – 499 (2008); PDF.
  42. V. Gineitytė, A Common Selection Rule for Organic Reactions in Terms of Signs of Direct and Indirect Interorbital Interactions, Z. Naturforsch 64a, pp. 132 – 148 (2009); PDF.
  43. V. Gineitytė, Terms representing the reorganization of bonding within charge-bond order matrices of reacting molecules, Int. J. Quant. Chem. 110 (7), p. 1327 (2010); doi:10.1002/qua.22237; PDF.
  44. V. Gineitytė, Parallelism between charge redistribution and delocalization. Applications to organic reactions, Lith. J. Phys. 51 (2), pp. 107-126 (2011); doi:10.3952/physics.v51i2.2012; PDF.
  45. V. Gineitytė, Overlap topologies determining the predominant routes of electrophilic and nucleophilic reactions, Int. J. Chem. Model. 4, 189–211 (2012).
  46. V. Gineitytė, The Rule of Suppressed Charge Transfer between Heteroaromatic Compounds and Electrophiles, Croatica Chemica Acta 86 171-185 (2013); doi:10.5562/cca1794; PDF.
  47. V. Gineitytė, Common Elementary Fragments for Alternant Hydrocarbons, MATCH Commun. Math. Comput. Chem. 70 119-142 (2013); PDF.
  48. V. Gineitytė, An alternative to the standard PMO theory of conjugated hydrocarbons in terms of overlap topologies, Int. J. Chem. Model. 5 99-118 (2013).
  49. V. Gineitytė, Quasi-classical alternatives in quantum chemistry, arXiv (2014); PDF.
  50. V. Gineitytė, Perturbative Analogue for the Concept of Conjugated Circuits in Benzenoid Hydrocarbons, MATCH Commun. Math. Comput. Chem. 72 39-73 (2014); PDF.
  51. V. Gineitytė, Electron Transfer Properties of Alternant Hydrocarbons in Terms of Inverse Adjacency Matrices of Molecular Graphs, Croat. Chem. Acta 87 (2), 171–183 (2014); doi:10.5562/cca2275; PDF.
  52.  V. Gineityte, A simple rationale for lowered stabilities of branched and cross-conjugated polyenes, Monast. Chem. 147 (7), 1303–1313 (2016); doi:10.1007/s00706-016-1730-x; PDF.
Apie TFAI svetainę
Teorinės fizikos ir astronomijos institutas, Saulėtekio al. 3, 10257 Vilnius, LIETUVA, tel. +370 5 2234636, faks. +370 5 2234637, tfai@tfai.vu.lt