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1

Monte Carlo method in the theory of solutions

I.I. Sheykhet, B.Ya. Simkin

Journal:

Computer Physics Reports

Year:

1990

Language:

english

File:

PDF, 5.78 MB

english, 1990

2

[Advances in Heterocyclic Chemistry] Advances in Heterocyclic Chemistry Volume 56 Volume 56 || The Concept of Aromaticity in Heterocyclic Chemistry

Year:

1993

Language:

english

File:

PDF, 5.61 MB

english, 1993

3

Research on the chemistry of 2-hetarylbenzimidazoles. 4. Oxidation of 1-methyl-2-(5′-methyl-2′-hetaryl)benzimidazoles

M. M. El'chaninov, A. M. Simonov, B. Ya. Simkin

Journal:

Chemistry of Heterocyclic Compounds

Year:

1982

Language:

english

File:

PDF, 271 KB

english, 1982

4

Calculation of the electronic spectra of tautomers and conjugated anions of hydroxyazomethines by the SCF MO method in the CNDO and PPP approximations

V. I. Minkin, B. Ya. Simkin, I. I. Zakharov

Journal:

Theoretical and Experimental Chemistry

Year:

1975

Language:

english

File:

PDF, 473 KB

english, 1975

5

Quantum Chemistry of Organic Compounds ||

Minkin, Vladimir I., Simkin, Boris Ya., Minyaev, Ruslan M.

Year:

1990

Language:

english

File:

PDF, 26.19 MB

english, 1990

6

Transmission of electronic effects in certain ployenes

L.A. Yanovskaya, G.V. Kryshtal, I.P. Yakovlev, V.F. Kucherov, B.Ya. Simkin, V.A. Bren, V.I. Minkin, O.A. Osipov, I.A. Tumakova

Journal:

Year:

1973

Language:

english

File:

PDF, 844 KB

english, 1973

7

Theoretical methods of calculating solvation effects

Boris Ya. Simkin, Igor I. Sheikhet

Journal:

Journal of Molecular Liquids

Year:

1983

Language:

english

File:

PDF, 2.28 MB

english, 1983

8

Effect of the boundary conditions in the Monte Carlo method on energy and structure characteristics of liquids. A calculation on aqueous solutions of methanol and benzene.

I.I. Sheykhet, B.Ya. Simkin, V.N. Levchuk

Journal:

Journal of Molecular Liquids

Year:

1989

Language:

english

File:

PDF, 733 KB

english, 1989

9

Theoretical investigation of the factors which determine the high rate of metal dissolution in the mixture of Tetrahydofuran with HCl

Igor T. Sheykhet, Leonid L. Edelstein, Naum.M. Gontmacher, Victor N .Levchuk, Olga I. Barteneva, Valentin P .Grigoriev, Boris Ya. Simkin

Journal:

Journal of Molecular Liquids

Year:

1990

Language:

english

File:

PDF, 782 KB

english, 1990

10

Theoretical investigation of changes in the thermodynamical properties of water in electrode-liquid interface during hydroxonium discharge

Igor I. Sheykhet, Leonid L. Edelstein, Boris Ya. Simkin, Vladimir V. Ekilik

Journal:

Journal of Molecular Liquids

Year:

1990

Language:

english

File:

PDF, 452 KB

english, 1990

11

A microscopic simulation of solvent reorganization in heterogeneous hydroxonium discharge dependening on the interface polarizability and the distance to interface

Leonid L. Edelstein, Igor I. Sheykhet, Boris Ya. Simkin

Journal:

Journal of Molecular Liquids

Year:

1992

Language:

english

File:

PDF, 418 KB

english, 1992

12

Theoretical aspects of the homogeneous electron transfer reaction kinetics in electrolytes containing chlorohydrogen

Leonid L. Edelstein, Igor I. Sheykhet, Victor N. Levchuk, Boris Ya. Simkin, Naum M. Gontmacher, Olga I. Bartoneva

Journal:

Journal of Molecular Liquids

Year:

1992

Language:

english

File:

PDF, 920 KB

english, 1992

13

Some aspects of the homogeneous (chemical) electron exchange near an interface

Boris Ya. Simkin, Igor I. Sheykhet, Leonid L. Edelstein

Journal:

Journal of Molecular Liquids

Year:

1992

Language:

english

File:

PDF, 986 KB

english, 1992

14

Application of the Langevin dipoles and virtual charges to study of the effects of equilibrium and non-equilibrium solvation

Leonid L. Edelstein, Igor V. Dorogan, Boris Ya. Simkin, Igor I. Sheykhet

Journal:

Journal of Molecular Liquids

Year:

1992

Language:

english

File:

PDF, 1.06 MB

english, 1992

15

Calculation of the hydration energy of ethanol by the Monte Carlo method

Victor N. Levchuk, Igor I. Sheykhet, Boris Ya. Simkin

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 462 KB

english, 1991

16

Condensed derivatives of benzazoles. 1. Synthesis of 6- and 5-substituted benzimidazo[2,1-b]quinazolin-12-ones

I. I. Popov, S. L. Boroshko, B. A. Tertov, S. P. Makarov, A. M. Simonov, B. Ya. Simkin

Journal:

Chemistry of Heterocyclic Compounds

Year:

1987

Language:

english

File:

PDF, 490 KB

english, 1987

17

Quantum-chemical investigation of the factors which determine stability of the 3,5-dimethyl-1H-pyrazole-4-diazonium ion

M. N. Glukhovtsev, I. A. Yudilevich, B. Ya. Simkin

Journal:

Chemistry of Heterocyclic Compounds

Year:

1990

Language:

english

File:

PDF, 199 KB

english, 1990

18

Stabilization of polyheteroatomic aza and phospha analogs of cyclobutadiene and benzene

M. N. Glukhovtsev, B. Ya. Simkin, V. I. Minkin

Journal:

Chemistry of Heterocyclic Compounds

Year:

1988

Language:

english

File:

PDF, 472 KB

english, 1988

19

Photo- and thermochromic spirans

S. P. Makarov, B. Ya. Simkin, V. I. Minkin

Journal:

Chemistry of Heterocyclic Compounds

Year:

1988

Language:

english

File:

PDF, 474 KB

english, 1988

20

Comparative evaluation of quantum-chemical methods for calculating aromatic and antiaromatic nitrogen heterocycles (review)

B. Ya. Simkin, M. N. Glukhovtsev

Journal:

Chemistry of Heterocyclic Compounds

Year:

1989

Language:

english

File:

PDF, 1.31 MB

english, 1989

21

Photo- and thermochromic spirans. 18. Theoretical study of the mechanisms of the photocolorization and photodecolorization of 2H-pyrans and their structural analogs. Triplet state

B. Ya. Simkin, S. P. Makarov, V. I. Minkin, V. A. Pichko

Journal:

Chemistry of Heterocyclic Compounds

Year:

1991

Language:

english

File:

PDF, 465 KB

english, 1991

22

Structure and energetics of aqueous solutions of 4-pyridone and 4-hydroxypyridine

B. Ya. Simkin, I. I. Sheikhet

Journal:

Journal of Structural Chemistry

Year:

1983

Language:

english

File:

PDF, 596 KB

english, 1983

23

Characteristic features of calculations of the structure of solutions by the Monte Carlo method

B. Ya. Simkin, I. I. Sheikhet

Journal:

Journal of Structural Chemistry

Year:

1983

Language:

english

File:

PDF, 485 KB

english, 1983

24

Study of ergodicity of monte carlo calculations in example of modeling methanol in water

B. Ya. Simkin, V. N. Levchuk, I. I. Sheikhet

Journal:

Journal of Structural Chemistry

Year:

1990

Language:

english

File:

PDF, 478 KB

english, 1990

25

Boundary-condition effects in calculations on benzene dissolved in water

I. I. Sheikhet, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1988

Language:

english

File:

PDF, 311 KB

english, 1988

26

A theoretical study of the relative stability of prototropic and acylotropic tautomers

B. Ya. Simkin, M. Ts. Zelenyi

Journal:

Journal of Structural Chemistry

Year:

1981

Language:

english

File:

PDF, 226 KB

english, 1981

27

Structure and valence isomerization of antiaromatic molecules XI. Theoretical investigation of the valence isomerizations of cyclobutadiyne

M. N. Glukhovtsev, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1987

Language:

english

File:

PDF, 536 KB

english, 1987

28

Numerical methods in solution theory

I. I. Sheikhet, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1987

Language:

english

File:

PDF, 2.10 MB

english, 1987

29

Program for calculating molecular integrals in grouped Cartesian Gaussian functions

V. I. Pupyshev, V. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1979

Language:

english

File:

PDF, 143 KB

english, 1979

30

A theoretical study of the molecule of boric oxide B2O3

N. G. Rambidi, N. F. Stepanov, Yu. G. Abashkin, A. I. Dement'ev, B. I. Zhilinskii, V. K. Mikhalko, V. I. Pupyshev, V. Ya. Simkin, I. A. Topol'

Journal:

Journal of Structural Chemistry

Year:

1981

Language:

english

File:

PDF, 717 KB

english, 1981

31

Instability of the Hartree-Fock solutions for various conjugated heterocyclic systems

M. N. Glukhovtsev, B. Ya. Simkin, V. I. Minkin

Journal:

Journal of Structural Chemistry

Year:

1980

Language:

english

File:

PDF, 489 KB

english, 1980

32

Electronic structure of α,ω-substituted polyenes

B. Ya. Simkin, V. I. Minkin, O. A. Osipov, Zh. A. Tumakova, L. A. Yanovskaya, G. V. Kryshtal', V. F. Kucherov

Journal:

Journal of Structural Chemistry

Year:

1975

Language:

english

File:

PDF, 371 KB

english, 1975

33

The structure of anti-aromatic molecules. VII. The multiplicity of solutions and the problem of artefact structures. Conjugated heterocyclic rings

M. N. Glukhovtsev, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1983

Language:

english

File:

PDF, 608 KB

english, 1983

34

Structure of methylformamide and its enolic form in aqueous solutions

B. Ya. Simkin, I. I. Sheikhet, V. N. Levchuk

Journal:

Journal of Structural Chemistry

Year:

1984

Language:

english

File:

PDF, 493 KB

english, 1984

35

Structure of anti-aromatic molecules. VI. The multipicity of solutions and the problem of artefact structures. Annuleno-annulenes

B. Ya. Simkin, M. N. Glukhovtsev

Journal:

Journal of Structural Chemistry

Year:

1983

Language:

english

File:

PDF, 544 KB

english, 1983

36

Monte Carlo calculations on the structure and energetics of aqueous methylformamide, including the enolic form

I. I. Sheikhet, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1984

Language:

english

File:

PDF, 470 KB

english, 1984

37

Solvate-shell effects on solute-molecule electronic structure

I. I. Sheikhet, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1988

Language:

english

File:

PDF, 325 KB

english, 1988

38

Multiconfiguration-approximation x-ray emission spectrum description

M. I. Petrova, V. Ya. Simkin, A. I. Dement'ev

Journal:

Journal of Structural Chemistry

Year:

1989

Language:

english

File:

PDF, 485 KB

english, 1989

39

Stability of Hartree-Fock solutions and potential-energy surfaces in a reaction involving inversion of the filled and vacant MO of reagent and product

M. N. Glukhovtsev, B. Ya. Simkin, V. I. Minkin

Journal:

Journal of Structural Chemistry

Year:

1986

Language:

english

File:

PDF, 686 KB

english, 1986

40

Boundary-condition effects in monte carlo calculations on aqueous methanol solution structure and energy

I. I. Sheikhet, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1988

Language:

english

File:

PDF, 568 KB

english, 1988

41

Structure and valence isomerizations of antiaromatic molecules. XIII. Relative stability of cyclobutadiene and its aza-substituted derivatives

M. N. Glukhovtsev, B. Ya. Simkin, V. I. Minkin

Journal:

Journal of Structural Chemistry

Year:

1987

Language:

english

File:

PDF, 612 KB

english, 1987

42

Study of ergodicity of Monte Carlo calculations for simulation of the hydroxonium ion in water

I. I. Sheikhet, V. N. Levchuk, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1989

Language:

english

File:

PDF, 601 KB

english, 1989

43

Effects of boundary conditions on structure and energy calculations for aqueous methane solutions

I. I. Sheikhet, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1987

Language:

english

File:

PDF, 480 KB

english, 1987

44

New boundary conditions in monte carlo methods: Calculations on pure water

I. I. Sheikhet, V. N. Levchuk, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1987

Language:

english

File:

PDF, 479 KB

english, 1987

45

Thermodynamic properties of infinitely dilute solutions as functions of the electrostatic interactions between molecules. Modeling conformational rotation in a polar solvent by the Monte Carlo method

V. N. Levchuk, I. I. Sheikhet, B. Ya. Simkin, I. V. Dorogan

Journal:

Journal of Structural Chemistry

Year:

1990

Language:

english

File:

PDF, 681 KB

english, 1990

46

Quantum chemical study of the structure of tetrasilacyclobutadiene, its dication, and dianion

M. N. Glukhovtsev, B. Ya. Simkin, V. I. Minkin

Journal:

Journal of Structural Chemistry

Year:

1989

Language:

english

File:

PDF, 548 KB

english, 1989

47

Crystal and molecular structure of 1-(2-hydroxystyryl)-3, 3-dimethyl-3H-isobenzofurylium perchlorate

N. G. Bokii, Yu. T. Struchkov, B. Ya. Simkin, N. E. Shelepin, N. A. Voloshin, V. I. Minkin

Journal:

Journal of Structural Chemistry

Year:

1978

Language:

english

File:

PDF, 426 KB

english, 1978

48

Simulation of organic nonelectrolytes in water and tetrachloromethane by the monte carlo method. New data on the thermodynamics of dissolution

V. N. Levchuk, I. I. Sheikhet, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1991

Language:

english

File:

PDF, 866 KB

english, 1991

49

Characteristics of the calculations for molecules with a partially filled pair of degenerate molecular orbitals in the restricted hartree-fock approximation using the mindo/3 method. Monocyclic antiaromatic polymethynes (CH)n

M. N. Glukhovtsev, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1985

Language:

english

File:

PDF, 200 KB

english, 1985

50

Stability of Hartree-Fock solutions and structure of MONO-, DI-, and triazacyclobutadienes

M. N. Glukhovtsev, M. M. Mestechkin, V. I. Minkin, B. Ya. Simkin

Journal:

Journal of Structural Chemistry

Year:

1982

Language:

english

File:

PDF, 709 KB

english, 1982

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