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1

The nature of the chemical bond and the properties of compounds of the halogens and inert gases from the results of MO LCAO SCF calculations

O. P. Charkin, A. E. Smolyar, N. M. Klimenko

Journal:

Journal of Structural Chemistry

Year:

1978

Language:

english

File:

PDF, 2.98 MB

english, 1978

2

A program for the solution of the Hartree-Fock-Roothaan equations for systems with open and closed shells by Roothaan's method using the versions with a combined Hamiltonian and with separate Hamiltonians

K. V. Bozhenko, N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1976

Language:

english

File:

PDF, 207 KB

english, 1976

3

Theoretical Study of Isomers of Doped Clusters M2Al42 with Light Element Dopants M inside and on the Surface of the Aluminum Cage

Charkin, O. P., Klimenko, N. M.

Journal:

Russian Journal of Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 4.27 MB

english, 2018

4

Theoretical Study of Isomers of Doped Clusters L2Al42 with Transition Metal Dopants L Inside and on the Surface of the Aluminum Cage

Charkin, O. P., Klimenko, N. M.

Journal:

Russian Journal of Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 1.71 MB

english, 2019

5

Theoretical Study of Isomers of Doped Clusters L2Al42 with Transition Metal Dopants L Inside and on the Surface of the Aluminum Cage

Charkin, O. P., Klimenko, N. M.

Journal:

Russian Journal of Inorganic Chemistry

Year:

2019

File:

PDF, 1.71 MB

2019

6

ChemInform Abstract: Ab initio Study of Structurally Nonrigid MPX6 Salt Molecules and MSX6+ Ion—Molecular Complexes (M: Li, Na; X: F, H).

O. P. Charkin, M. L. McKee, N. M. Klimenko, Paul von Rague Schleyer

Journal:

Year:

1999

File:

PDF, 28 KB

1999

7

ChemInform Abstract: Theoretical Study of Icosahedral closo-Borane, -Alane, and -Gallane Dianions (A12H122-; A: B, Al, Ga) with Endohedral Noble Gas Atoms (Ng: He, Ne, Ar, and Kr) and Their Lithium Salts (Li[Ng@A12H12]- and Li2[Ng@A12H12]).

O. P. Charkin, N. M. Klimenko, D. Moran, A. M. Mebel, D. O. Charkin, P. von Rague Schleyer

Journal:

Year:

2002

File:

PDF, 33 KB

2002

8

Theoretical Study of Complexes of Closo-Borane, Alane, and Gallane Anions with Cations of Light Metals Inside and Outside of Icosahedral Clusters [A12H122-] (A: B, Al, and Ga).

Oleg P. Charkin, Nina M. Klimenko, Damian Moran, Alexander M. Mebel, Dmitry O. Charkin, Paul v. R. Schleyer

Journal:

Year:

2003

File:

PDF, 55 KB

2003

9

Fragmentation of heme and hemin+ with sequential loss of carboxymethyl groups: A DFT and mass-spectrometry study

O.P. Charkin, N.M. Klimenko, P.T. Nguyen, D.O. Charkin, A.M. Mebel, S.H. Lin, Y.-S. Wang, S.-C. Wei, H.-C. Chang

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 315 KB

english, 2005

10

A theoretical study of isomerism in doped aluminum XAl12 clusters (X=B, Al, Ga, C, Si, Ge) with 40 valence electrons

O.P Charkin, D.O Charkin, N.M Klimenko, A.M Mebel

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 688 KB

english, 2002

11

Anab initiocalculation of the structure and stability of the complex hydrides MgBeH4and Mg2H4

Yu. B. Kirillov, A. I. Boldyrev, N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1983

Language:

english

File:

PDF, 217 KB

english, 1983

12

Effect of approximation upon the accuracy of the calculation of dipole moments of small molecules using Roothaan's nonempirical SCF MO lCAO method

O. P. Charkin, N. M. Klimenko, A. S. Zyubin, M. E. Dyatkina

Journal:

Journal of Structural Chemistry

Year:

1972

Language:

english

File:

PDF, 202 KB

english, 1972

13

Determination of the orbital populations and effective atomic charges in series of diatomic molecules

O. P. Charkin, A. S. Zyubin, P. G. Bodashko, N. M. Klimenko

Journal:

Journal of Structural Chemistry

Year:

1973

Language:

english

File:

PDF, 284 KB

english, 1973

14

Nonempirical electron-correlation calculations on ALikand ALik+1+clusters formed with elements from the second and third periods

A. M. Mebel', N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1988

Language:

english

File:

PDF, 675 KB

english, 1988

15

Features of electronic structure of hypovalent lithides ALikand ALik+1+

N. M. Klimenko, A. M. Mebel', O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1988

Language:

english

File:

PDF, 546 KB

english, 1988

16

Critical analysis of the nonempirical NDDO scheme for the case of calculations for the CO and CO2molecules

A. S. Zyubin, N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1978

Language:

english

File:

PDF, 665 KB

english, 1978

17

Localized molecular orbitals and the nature of the bonding in the compounds of halogen fluorides and the inert gases

V. G. Zakzhevskii, O. P. Charkin, A. E. Smolyar, T. S. Zyubina, N. M. Klimenko

Journal:

Journal of Structural Chemistry

Year:

1976

Language:

english

File:

PDF, 942 KB

english, 1976

18

A program for the transformation of canonical MO to localized MO by Boys' method

V. G. Zakzhevskii, N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1976

Language:

english

File:

PDF, 136 KB

english, 1976

19

A version of the "frozen core AO" approximation in nonempirical calculations of molecules by Roothaan's MO LCAO SCF method

M. A. Ryabov, N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1975

Language:

english

File:

PDF, 293 KB

english, 1975

20

Quantum-chemical calculations of electronic structures and molecular properties within the framework of approximate schemes of zero differential overlap. II. Results of specific calculations of molecular properties within the framework of semiempirical ZDO schemes

N. M. Klimenko, A. S. Zyubin, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1979

Language:

english

File:

PDF, 1.90 MB

english, 1979

21

Localized MO and the nature of the Cl−O bond in the molecules of chlorine oxides from the results ofab initiocalculations

M. B. Zuev, A. E. Smolyar, N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1979

Language:

english

File:

PDF, 734 KB

english, 1979

22

Comparative calculations on MXkmolecules using different schemes of the zero differential overlap approximation

A. S. Zyubin, O. P. Charkin, N. M. Klimenko

Journal:

Journal of Structural Chemistry

Year:

1974

Language:

english

File:

PDF, 406 KB

english, 1974

23

Concerning the critical domains of the values of the parameter β in zero differential overlap calculations of the geometry of MXkmolecules

N. M. Klimenko, A. S. Zyubin, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1974

Language:

english

File:

PDF, 367 KB

english, 1974

24

Calculations of electronic structure for compounds of halogens and inert gases by the nonempirical method

A. E. Stolyar, O. P. Charkin, N. M. Klimenko

Journal:

Journal of Structural Chemistry

Year:

1974

Language:

english

File:

PDF, 746 KB

english, 1974

25

Localized MO in molecules of chlorine fluorides from the results ofab initiocalculations

A. E. Smolyar, M. B. Zuev, N. M. Klimenko, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1978

Language:

english

File:

PDF, 407 KB

english, 1978

26

Program for the graphical construction of the total and difference electron density distribution maps for molecules by means of wave functions calculated by the MO LCAO method

T. S. Zyubina, N. M. Klimenko, G. I. Pasechnik, A. S. Zyubin, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1976

Language:

english

File:

PDF, 68 KB

english, 1976

27

Calculations of electronic structure for compounds of inert gases and halogens by nonempirical MO LCAO SCF method

O. P. Charkin, A. E. Smolyar, N. M. Klimenko

Journal:

Journal of Structural Chemistry

Year:

1974

Language:

english

File:

PDF, 345 KB

english, 1974

28

Quantum-chemical calculations of electronic structures and molecular properties within the framework of approximate schemes of zero differential overlap

N. M. Klimenko, A. S. Zyubin, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1977

Language:

english

File:

PDF, 2.42 MB

english, 1977

29

Koopman's theorem and allowance for the relaxation of MO's in ab initi calculations of polyhalogenides

A. E. Smolyar, A. I. Boldyrev, O. P. Charkin, N. M. Klimenko, V. I. Avdeev

Journal:

Journal of Structural Chemistry

Year:

1976

Language:

english

File:

PDF, 490 KB

english, 1976

30

Ab initiostudies of simple compounds of 3d metals

N. M. Klimenko, D. G. Musaev, O. P. Charkin

Journal:

Journal of Structural Chemistry

Year:

1985

Language:

english

File:

PDF, 613 KB

english, 1985

31

Ab initio calculations of the structure and stability of the LiBe2H5 complex molecule

Yu.B. Kirillov, A.I. Boldyrev, N.M. Klimenko, O.P. Charkin

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 483 KB

english, 1981

32

Theoretical study of the structure and stability of the ferriporphyrin dimer (Fe(III)C34H31N4O4)2

O. P. Charkin, N. M. Klimenko, D. O. Charkin, Y. -S. Wang, S. -C. Wei, H. -C. Chang, S. H. Lin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 221 KB

english, 2006

33

Theoretical study of stepwise hydrogenatedcloso-alane clusters Al13Hm−(m= 1–12)

O. P. Charkin, N. M. Klimenko, D. O. Charkin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 380 KB

english, 2006

34

Theoretical study of isomerism, structure, and stability of dimers of C-doped aluminide clusters (C@Al12)2and (C@Al12)(L@Al12) (L = Si, Ge)

O. P. Charkin, N. M. Klimenko, D. O. Charkin, A. M. Mebel

Journal:

Russian Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 313 KB

english, 2006

35

Theoretical study of the isomerism of stepwise-hydrogenated b-doped aluminum clusters BAl12H−2n(n= 1-6) with the [B@Al12]t-framework

O. P. Charkin, N. M. Klimenko, D. O. Charkin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 374 KB

english, 2006

36

Theoretical study of “deep” fragmentation of hemin ion with successive loss of methyl and vinyl groups

O. P. Charkin, N. M. Klimenko, T. P. Nguyen, D. O. Charkin, Y. -S. Wang, H. -C. Chang, S. H. Lin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 292 KB

english, 2006

37

Theoretical study of aluminide clusters Al13X, Al13X−, and Al13X2−(X=H, Hal, OH, NH2, CH3, and C6H5)

O. P. Charkin, V. K. Kochnev, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 422 KB

english, 2006

38

Theoretical study of host-guest interaction and its manifestations in the properties of model endohedral fullerenes with small covalent molecules inside the Cnand CnHmcages

O. P. Charkin, N. M. Klimenko, D. O. Charkin, A. M. Mebel, S. H. Lin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 446 KB

english, 2006

39

Theoretical study of the structure and stability of the dimers of heme analogues (MC34H32N4O4)2and their ions (MC34H32N4O4)2+with 3d-metal atoms M

O. P. Charkin, N. M. Klimenko, D. O. Charkin, S. H. Lin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 492 KB

english, 2007

40

Theoretical study of the structure and stability of the heme dimer (FeC34H32N4O4)2and its ion (FeC34H32N4O4)2+

O. P. Charkin, N. M. Klimenko, D. O. Charkin, S. H. Lin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 409 KB

english, 2007

41

Theoretical study of polyoxide clusters B20O30, Al20O30, V20O50, Si20O30H20, and Si20O30F20

O. P. Charkin, N. M. Klimenko, D. O. Charkin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 690 KB

english, 2008

42

Theoretical study of first-row transition metal porphyrins and their carbonyl complexes

O. P. Charkin, A. V. Makarov, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 388 KB

english, 2008

43

Theoretical study of stepwise chlorinated aluminide clusters Al13Cln−(n= 1–9)

V. K. Kochnev, O. P. Charkin, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 492 KB

english, 2008

44

Theoretical study of polyoxide clusters Sc20O30, P20O50, Ti20O30F20, and V20O30F20

O. P. Charkin, N. M. Klimenko, D. O. Charkin

Journal:

Russian Journal of Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 467 KB

english, 2009

45

Theoretical study of the activation barriers of elementary reactions of hydrogenation of aluminide clusters X@Al12and X@Al12−with dopants X = Al, Si, and Ge

V. K. Kochnev, O. P. Charkin, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 717 KB

english, 2009

46

Theoretical study of the energies and activation barriers of elementary reactions of hydrogenation of the Ti-dopedcloso-aluminide cluster Al@TiAl11and its anion Al@TiAl11−

O. P. Charkin, V. K. Kochnev, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 367 KB

english, 2009

47

Theoretical study of the model reaction of oxidation of methane to methyl alcohol by Fe(P)O(NH2) and related oxoferryl porphyrin complexes (P = C20H12N4)

O. P. Charkin, A. V. Makarov, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 325 KB

english, 2009

48

Theoretical study of π-complexes Ti(P)L of titanium porphyrin with ligands containing multiple bonds C-C, C-N, and N-N

A. V. Makarov, O. P. Charkin, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 344 KB

english, 2010

49

Theoretical study of model elementary reactions of dissociative addition of light hydrocarbons to the Ti-doped aluminide cluster Al12Ti

V. K. Kochnev, O. P. Charkin, N. M. Klimenko

Journal:

Russian Journal of Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 488 KB

english, 2010

50

Theoretical and experimental study of the structure and stability of multiply Na-substituted glucose and 2,4,6-trihydroxyacetophenone derivatives

O. P. Charkin, N. M. Klimenko, B. -G. Chen, S. -H. Lin, C. -H. Chen

Journal:

Russian Journal of Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 714 KB

english, 2011