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1

Non-Commutative Rayleigh—Schrodinger Perturbation Theory and Its Applications in Quantum Chemistry

Journal:

Year:

2005

File:

PDF, 8 KB

2005

2

Highly efficient direct electron transfer bioanode containing glucose dehydrogenase operating in human blood

Gineitytė, Justina, Meškys, Rolandas, Dagys, Marius, Ratautas, Dalius

Journal:

Journal of Power Sources

Year:

2019

Language:

english

File:

PDF, 870 KB

english, 2019

3

The application of the density matrix method for the investigation of the trans-effect of heteroatom in σ-electron systems

D. Šatkovskienė, V. Gineitytė

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 565 KB

english, 1996

4

Secular polynomials for chemical graphs of alkanes in terms of atoms and bonds and their spectral properties

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 892 KB

english, 1996

5

An alternative way of solving secular equations for the Hamiltonian matrices of regular quasi-one-dimensional systems

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 997 KB

english, 1996

6

Interpretation of energy bands of polyethylene in terms of effective interactions between first- and second-neighboring CH2 groups

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 253 KB

english, 1997

7

Block diagonalization problem for a Fockian matrix of molecule and its solution by means of noncommutative Rayleigh–Schrödinger perturbation theory

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 161 KB

english, 1998

8

The matrix form of the noncanonical theory of molecular orbitals

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 285 KB

english, 1999

9

Generalization of the Dewar formula for total energies of molecules

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 408 KB

english, 2000

10

Interpretation of energy bands of regular quasi-one-dimensional systems in terms of local structure

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 218 KB

english, 2001

11

On the origin of the enhanced reactivity of α-halocarbonyl compounds in SN2 processes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 208 KB

english, 2003

12

Application of the semilocalized approach to chemical reactivity of butadiene

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

13

An analogue of the Woodward–Hoffmann rule in terms of bond orders

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 141 KB

english, 2005

14

On the direction of the additional dipole of a heteroatom-containing bond due to an external electron-donating effect

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

15

Indirect electron-donating effects governing the concerted bimolecular elimination processes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 149 KB

english, 2005

16

The suppressed reactivity of pyridine towards electrophiles as a result of an interplay between intra- and intermolecular interactions

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

17

The deconjugation effect in allyle ions under influence of an approaching reagent

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 135 KB

english, 2006

18

On the role of localized molecular orbitals in the formation of bond dipoles

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 213 KB

english, 2007

19

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

A.B. Bolotin, D.B. Shatkovskaya, V.L. Gineityte

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 295 KB

english, 1984

20

The electron density distribution in tetrahedral systems and basic principles of organic chemistry

D. Šatkovskiene, V. Gineityte

Journal:

Journal of Molecular Structure

Year:

1994

Language:

english

File:

PDF, 252 KB

english, 1994

21

On the relation between the stabilization energy of a molecular system and the respective charge redistribution

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

22

Direct and indirect interactions of orbitals as an efficient tool for investigation of chemical reactivity. The AdE2 reaction of substituted ethenes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 219 KB

english, 2002

23

Interpretation of energy bands of regular quasi-one-dimensional systems in terms of local structure. Int J Quantum Chem 81, 321-331, 2001

Journal:

International Journal of Quantum Chemistry

Year:

2001

File:

PDF, 76 KB

2001

24

Semilocalized approach to investigation of chemical reactivity

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 168 KB

english, 2003

25

Block-diagonalization problem for the common Hückel-type Hamiltonian matrix of alternant hydrocarbons and its nonperturbative solution

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 107 KB

english, 2005

26

Localized molecular orbitals in the Hückel model of perturbed alternant hydrocarbons and their relation to the charge–bond order matrix

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 155 KB

english, 2005

27

Second-order effects in the Hückel model of perturbed alternant hydrocarbons and their coincidence for specific one- and two-center perturbations

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 198 KB

english, 2006

28

A simple topological factor determining the allowance of pericyclic reactions

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 181 KB

english, 2008

29

Terms representing the reorganization of bonding within charge-bond order matrices of reacting molecules

Viktorija Gineityte

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 188 KB

english, 2010

30

Torsional isomerization of biologically active bicyclic molecules

Adolph B. Bolotin, Victor A. Bolotin, Victoria L. Gineityte

Journal:

International Journal of Quantum Chemistry

Year:

1979

Language:

english

File:

PDF, 290 KB

english, 1979

31

Transferability of the electronic structure characteristics of saturated molecules

V. Gineitytė, D. Shatkovskaya

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 376 KB

english, 1991

32

Interpretation of the high-energy band within the photoelectro spectra of alkanes both in terms of appropriate orbitals and on the basis of chemical structure

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 769 KB

english, 1995

33

Electrophilic substitution in 4-substituted benzo-1,3-dioxoles

V. Daukšas, E. Udrenaite, V. Gineityte, G. G. Komovnikova

Journal:

Chemistry of Heterocyclic Compounds

Year:

1979

Language:

english

File:

PDF, 314 KB

english, 1979

34

The investigation of density-matrix properties for saturated molecules

V. Gineityté, D. Shatkovskaya

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 604 KB

english, 1989

35

On the relation between localized molecular orbitals and one-electron density matrices of alkanes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 691 KB

english, 1993

36

The common quantum-mechanical problem for the whole class of alkanes as a matrix generalization of the definite two-level problem

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 908 KB

english, 1995

37

Interpretation of the inductive effect of heteroatoms in substituted alkanes on the basis of both the one-electron density matrix and localized molecular orbitals

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.04 MB

english, 1996

38

Substantiation of the basis set orthogonality assumption for saturated molecules and crystals on account of their common topological structure

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 971 KB

english, 1995

39

Towards a unified localized description of the electronic structure of saturated organic molecules

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.12 MB

english, 1995

40

The trans-effect of heteroatom in terms of through-space and through-bond interactions. Comparison to the inductive effect

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 159 KB

english, 2000

41

An extended model of the SN2 reaction between a substituted alkane and nucleophile

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

42

Non-additive effects of two substituents in disubstituted benzenes in terms of indirect interorbital interactions

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 140 KB

english, 2001

43

The electron density distribution in tetrahedral systems and basic principles of organic chemistry

D. Šatkovskiene, V. Gineityte

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 264 KB

english, 1994

44

Additive components of heteroatom influence in substituted alkanes. Polarization and depolarization of bonds

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 140 KB

english, 1998

45

A local point of view to intermolecular bonding of saturated organic molecules

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 158 KB

english, 1999

46

Application of the non-canonical method of molecular orbitals for investigation of electronic structures of conjugated hydrocarbons

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 116 KB

english, 1999

47

Total energies of alkanes in terms of through-space and through-bond interactions. Analysis of the one-electron density matrix

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 732 KB

english, 1998

48

On the future of the Hückel model

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 57 KB

english, 1999

49

The rebonding effect in hydrocarbons as a quantum-chemical analogue of the classical concept of conjugation

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 93 KB

english, 2000

50

Heteroatom influence in substituted benzenes and pyridine-like heterocycles in terms of direct and indirect intramolecular interactions

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 177 KB

english, 2000