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RESEARCH PROJECTS
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C O N T E N T S
Quantum-chemical study of the transition metal complexes
Structure of simple liquids
X-Ray Spectroscopy of Covalent Crystals
NMR Detection (Imaging) of underground water
Spin Chemistry, Magnetic Effects in Chemical Reactions, CIDNP
Reactions, Kinetics, Thermodynamics
Recombination of Charges, Electrochemistry
Air Pollution control, Plant transpiration
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Quantum-chemical study of the transition metal complexes
Semi-empirical and ab initio Electronic structure, Energy, Spin density, Reactions
REFERENCES
1. N.P.Gritsan, O.M.Usov, N.V.Shokhirev, I.V.Khmelinsky,
V.F.Pljusnin, N.M.Bazhin. ESR, spectroscopic, and quantum chemical
studies of electronic structure of complexes formed by Cu(I) with radicals.
Theor.Eksper.Chem., v.22, p.27-33, 1986.
2. N.V.Shokhirev, P.V.Schastnev. Model
study of ligand-substitution reactions in octahedral complexes of transition
metals by the CNDO method. Sov.J.Coord.Chem.,
v.6, p.580-584, 1980.
3. N.V.Shokhirev, P.V.Schastnev. Ligand interaction
in octahedral complexes. Model MO study. Sov.J.Coord.Chem.,
v.5, p.898-903, 1979.
4. N.V.Shokhirev, P.V.Schastnev. Study of the influence
of the choice of transition metal parameters in CNDO method on the calculated
physicochemical properties of their hydrate complexes.
J.Struct.Chem., v.19, p.186-190, 1978.
5. N.V.Shokhirev, P.V.Schastnev. Study
by the CNDO method of the structure of the contributions to the s-bond
energy for the case of the hydrate complexes of the metals of the first
transition series. J.Struct.Chem., v.19, p.191-198,
1978.
6. N.V.Shokhirev, P.V.Schastnev. Model
CNDO study of the influence of the electronegativity of ligands on the
delocalization of spin density in Ni(II) complexes.
J.Struct.Chem., v.17, p.530-533, 1976.
7. N.V.Shokhirev, V.S.Bashurova. KOMETA: The
program for semi-empirical quantum- chemical calculations of transition-metal
complexes. Institute of Chemical Kinetics and Combustion,
Academy of Sciences of the USSR, Novosibirsk, 1976.
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Structure of simple liquids
REFERENCES
1. A.I.Burshtein, N.V.Shokhirev. The change
of density and pressure tensor at the liquid-vapor interface. Russ.J.Phys.Chem.,
v.53, p.1389-1394, 1979.
2. A.I.Burshtein, L.S.Veksler, N.V.Shokhirev.
Origin and position of the extremal values of the intermolecular interaction
in simple liquids. J.Struct.Chem., v.18, p.384-398,
1978.
3. N.V. Shokhirev and A.I.Burshtein. The Change
in Density and Pressure Tensor at the Liquid-Vapor Interface.
Prog.Colloid Polim. Sci., v.84,p.285-287, 1991.
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X-Ray spectroscopy of Covalent Crystal
REFERENCES
1. Yu.A.Rozenberg and N.V.Shokhirev. Forbidden
Bragg reflections and the spatial electron distribution in crystals of
diamond. Sov.Phys.Crystallog., v.34, p.936-937,
1989.
2. N.V.Shokhirev, Yu.A.Rozenberg, L.I.Kleschinsky,
L.G.Andrievskaya. The use of bond functions for calculating the
structure factors of diamond-like crystals.
Zh.Strukt.Khim.,v.28, p.131-133, 1987.
3. A.Yu.Rozenberg, L.I.Kleschinsky, N.V.Shokhirev,
A.I.Kolosovskii, V.I.Sizykh, Yu.M.Rotner. Temperature dependence
of the forbidden Bragg 222 reflection in diamond and Debye-Waller factor
of valence electrons. Sov.Phys. Solid State,
v.29, p.710-711, 1987.
4. A.Yu.Rozenberg, L.I.Kleschinsky, N.V.Shokhirev,
L.G.Andrievska. Use of forbidden Bragg reflections in determination
of the spatial distribution of electrons in V3Si below
Tc . Sov.Phys.Solid State,
v.28, p.172-173, 1986.
5. Yu.A.Rozenberg, I.L.Lunev, V.M.Kiselev, L.I.Kleshchinskii,
N.V.Shokhirev, L.G.Bochkareva, T.I.Pron'kina. X-ray diffraction
monitoring of the stoichiometry of tin dioxide. Sov.Phys.Crystallog.,
v.30, p.691-692, 1985.
6. Yu.A.Rozenberg, A.I.Kolosocsky, L.I.Kleshchinsky,
I.L.Feldman, V.M.Kiselev, N.V.Shokhirev. On the structural factor
value of the forbidden 222 reflections in diamond. Communicated abstracts
of XIII International Congress of International Union of Crystallography.
Acta Crystallogr. A, v.40, Suppl. C-161, 1984.
7. N.V.Shokhirev, Yu.A.Rozenberg, L.G.Andrievskaya,
L.I.Kleshinsky. On the structural of Bragg reflections in diamond
and silicon calculated by the method of bonding functions. Communicated
abstracts of XIII International Congress of International Union of Crystallography.
Acta Crystallogr. A, v.40, Suppl. C-173, 1984.
8. Yu.A.Rozenberg, I.L.Lunev, V.M.Kiselev, L.G.Andrievskaya,
N.V.Shokhirev, L.I.Kleshinsky. On the control of stoichiometry in
SnO2 by means of anionic reflections. Communicated abstracts of XIII International
Congress of International Union of Crystallography.
Acta Crystallogr.A, v.40, Suppl. C-205, 1984.
9. Yu.A.Rozenberg, A.I.Kolosovsky, V.M.Kiselev,
I.L.Feldman, N.V.Shokhirev, L.I.Kleshinsky. The spectral dependence
of integrated reflecting powers of Bragg reflections in diamond structure
crystals of different perfection. Communicated abstracts of XIII International
Congress of International Union of Crystallography.
Acta Crystallogr.A, v.40, Suppl. C-333, 1984.
10. N.V.Shokhirev, Yu.A.Rozenberg, I.L.Lunev, L.G.Andrievskaya,
L.I.Kleshinsky. On the singular expansion method applied to the
analysis of a diffraction line shape. Communicated abstracts of XIII International
Congress of International Union of Crystallography. Acta
Crystallogr. A, v.40, Suppl. C-436, 1984.
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NMR Imaging of underground water
REFERENCES
1. A.Yu.Pusep, V.S.Bashurova, N.V.Shokhirev A.I.Burshtein.
The development of the software for NMR-tomography of underground water.
Tech. Report of the Institute of Chemical Kinetics and Combustion. Academy
of Sciences of the USSR, Novosibirsk, 1991.
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Magnetic Spectroscopy, Spin Chemistry
REFERENCES
1. A.I.Kruppa, M.B.Taraban, N.V.Shokhirev, S.A.Svarovsky,
T.V.Leshina. CIDNP: Calculation and experiment. Chem.Phys.Lett.,
v.258, p.316-322, 1996.
2. N.V.Shokhirev and E.B.Krissinel. Simple
analytical approach to the description of flash-CIDNP formation for Ion-Radicals.
Chem.Phys.Lett.v.236, p.247-252, 1995.
3. N.V.Shokhirev, A.A.Zharikov and E.B.Krissinel'.
Analytical treatment of magnetic field effects in contact geminate recombination
of radical ion pairs in solutions of arbitrary polarity.
J.Chem.Phys.v.99, p.2643-2653, 1993.
4. A.A.Zharikov and N.V.Shokhirev. The influence
of solvent polarity and viscosity on magnetic effects in geminate recombination.
Balance approximation. Z.Phys.Chem. v.177,
p.37-61, 1992.
5. E.C.Korolenko and N.V.Shokhirev.
Spin-controlled reactions on the micellar surface.
Prog.Colloid Polim. Sci., v.84,p.112-114, 1991.
6. N.V.Shokhirev, E.C.Korolenko, M.B.Taraban,
T.V.Leshina. Anomalous magnetic effects. The role of association
in the recombination of singlet radical pairs in liquids.
Chem.Phys., v.154, p.237-244, 1991.
7. E.B.Krissinel', N.V.Shokhirev.
The influence of Coulomb and exchange interactions and of reactivity on
recombination kinetics and CIDEP of geminate radical pairs.
Chem.Phys., v.143, p.67-74, 1990.
8. E.C.Korolenko, N.V.Shokhirev, K.M.Salikhov, R.Z.Sagdeev.
Low-field CIDNP manifestation of the minor recombination channel via the
triplet state of radical pairs. Chem.Phys.,
v.131, p.315-324, 1989.
9. N.V.Shokhirev, E.B.Krissinel', and K.M.Salikhov.
The influence of singlet-triplet transitions on non-stationary kinetics
of radical recombination in homogeneous solutions. 1.General theory and
analytical model treatment. Chem.Phys., v.137,
p.197-205, 1989.
10. E.B.Krissinel', N.V.Shokhirev, and K.M.Salikhov.
The influence of singlet-triplet transitions on non-stationary kinetics
of radical recombination in homogeneous solutions. 2.Numerical case studies.
Chem.Phys., v.137, p.207-219, 1989.
11. N.V.Shokhirev, E.C.Korolenko. The
influence of the extent of chemical transformation region on magnetic and
spin effects in ion-radical pair recombination. Khim.Fiz
., v.7, p.1629-1636, 1988.
12. A.I.Kruppa, T.V.Leshina, R.Z.Sagdeev, E.C.Korolenko,
N.V.Shokhirev. Low-field CIDNP study of photoinduced electron transfer
reactions. Chem.Phys., v.114, p.95-101, 1987.
13. N.V.Shokhirev and K.M.Salikhov. Analysis
of influence of spin relaxation on form of NMR spectra in liquids with
radiofrequency pumping. Theor.Exp.Chem., v.23,
p.407-414, 1987.
14. E.C.Korolenko, N.V.Shokhirev, T.V.Leshina.
CIDNP of radical ion pairs in arbitrary magnetic fields. Chem.Phys.,
v.116, p.45-52, 1987.
15. N.V.Shokhirev. CIDNP-Hi: calculation of
CIDNP of ion-radicals. Green-Function approach. University
of Arizona, Tucson, 1995.
16. E.C.Korolenko, E.B.Krissinel, N.V.Shokhirev.
CNP ( Package of programs) : Solution of stationary Stochastic Liouville
equation (Chemically Induced Nuclear/Electron Polarization). Institute
of Chemical Kinetics and Combustion, Novosibirsk State University, 1989-92.
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Reactions, Kinetics, Thermodynamics
REFERENCES
1. W.Naumann, N.V.Shokhirev, A.Szabo.
The exact asymptoyic relaxation of pseudo-first order reversible reactions.
Phys.Rev.Lett. v.79, p. 3074, 1997.
2. A.I.Burshtein and N.V.Shokhirev.
Viscosity and free energy dependence of photochemical charge separation.
J.Phys.Chem. A, v.101, p. 25-30, 1997.
3. T.H.Lay, L.N.Krasnoperov, C.A.Venanzi,
J.W.Bozzelli, and N.V.Shokhirev. Ab initio Study of a-Chlorinated
Ethyl Hydroperoxides, CH3CH2OOH, CH3CHClOOH and CH3CCl2OOH: Conformational
Analysis, Internal Rotation Barriers, Vibrational Frequencies, and Thermodynamic
Properties. J.Phys.Chem., v.100, p.8240-8249,
1996.
6. V.V.Korolev, V.V.Bolotsky, N.V.Shokhirev,
E.B.Krissinel', V.A.Bagryansky, N.M.Bazhin. Diffusion of molecular
oxigen in glassy matrices, studied by luminescence quenching.
Chem.Phys. v.196,317-325, 1995.
7. P.A.Frantsuzov, N.V.Shokhirev, A.A.Zharikov.
Nonstationary kinetics of noncontact electron transfer.
Chem.Phys.Lett.v.236, p.30-36, 1995.
8. A.I.Burshtein, A.A.Zharikov, N.V.Shokhirev.
Static and contact electron transfer within photoinduced geminate ion pairs.
J.Chem.Phys. v.96, p.1951-1956, 1992.
9. A.I.Burshtein, A.A.Zharikov, N.V.Shokhirev,
O.B.Spirina, E.B.Krissinel'. Kinetic and diffusional control of
geminate recombination. J.Chem.Phys. v.95,
p.8013-8021, 1991.
10. A.A.Zharikov and N.V.Shokhirev. Analytical
treatment of the contact geminate charge recombination in solution of arbitrary
polarity. Chem.Phys.Lett. v.186, p.253-263,
1991.
11. O.B.Spirina, N.V.Shokhirev. A semiempirical
method for the calculation of potential surface of reaction CH3
+ CH4 ®-> CH4 + CH3
via boundary orbitals. Teor.i Eksp.Khim.,
v.27, p.499-506, 1991.
12. W.Stiller, R.Schmidt, E.Müller, N.V.Shokhirev.
Some remarks on Arrhenius activation energies. Z.phys.Chem.Neue
Folge, v.162, p.119-123, 1989.
13. W.Naumann, N.V.Shokhirev, and A.B.Doktorov.
To the effect of time dependent kinematic and reactive properties of reactants
on their bimolecular reactions. Chem.Phys.,
v.119, p.223-240, 1988.
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Recombination of Charges, Electrochemistry
REFERENCES
1. M.J.M.Nesset, N.V.Shokhirev, P.D.Enemark,
S.E.Jacobson, and F.A.Walker. Models of the Cytochromes. Redox properties
and thermodynamic stabilities of Complexes of "Hindered" Iron(III)
and Iron(II) Tetraphenylporphyrinates with Substituted Pyridines and Imidazoles.
Inorg.Chem., v.35, p.5188-5200, 1996.
2. A.I.Kalugin, V.V.Konovalov, N.V.Shokhirev,
A.M.Raitsimring. Photoelectron injection into diluted electrolyte
solutions. I. Methodology. J.Electroanalytical
Chem. v.359, p.63-80, 1993.
3. A.I.Kalugin, V.V.Konovalov, E.B.Krissinel', A.M.Raitsimring,
N.V.Shokhirev. Photoinjection of electrons in diluted solutions
of electrolytes. Elektrokhimiya, v.26, p.635-642,
1990.
4. N.V.Shokhirev, S.F.Bychkov, A.M.Raitsimring.
The recombination of the charges in the many-particle clusters. High
Energy Chem., v.23, p.27-32,1989.
5. E.B.Krissinel, N.V.Shokhirev, A.M.Raitsimring.
The recombination of dry electrons in polar liquids.
High Energy Chem., v.23, p.316-321, 1989.
6. S.F.Bychkov, N.V.Shokhirev, A.M.Raitsimring.
Charge recombination in clusters. Latvijas Zinatnu
Akad.Vestis.Fiz.Teh.Ser., 1988, No 1, p.89-97.
7. N.V.Shokhirev, L.A.Rapatskii, A.M.Raitsimring.
Electron-ion pair distribution function reconstructed from radiation-chemical
and photochemical experiments. Chem.Phys.,
v.105, p.117-126, 1986.
8. E.B.Krissinel, N.V.Shokhirev. DCR : General
purpose program for the calculation of diffusion kinetics of interacting
particles ( recombination of interacting particles, quenching processes,
etc ) Institute of Chemical Kinetics and Combustion,
Academy of Sciences, Novosibirsk, 1990-92.
2. E.B.Krissinel, N.V.Shokhirev. MATDIF:
The program for calculations of diffusion- controlled chemical processes.
Institute of Chemical Kinetics and Combustion. Academy
of Sciences, Novosibirsk State University, 1989.
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Air Pollution control, Plant transpiration
REFERENCES
1. T.Vesala, T.Ahonen, P.Hari, E.B.Krissinel'
and N.V.Shokhirev. Analysis of stomatal CO2 uptake by three-dimensional
cylindrically symmetric model. New Phytol.,
v.132, p.235-245, 1996.
2. T.Vesala, K.Hameri, T.Ahonen, M.Kulmala,
P.Hari, T.Pohja, E.Krissinel', N.V.Shokhirev, and A.A.Luzhnikov.
Experimental and numerical analysis of stomatal absorption of sulfur dioxide
and transpiration by pine needles. Atmos.Env.v.29,
825-836, 1995.
3. V.S.Bashurova, K.P.Koutsenogii, A.Yu.Pusep,
N.V.Shokhirev. Determination of atmospheric aerosol size distribution
functions from screen diffusion battery data: Mathematical aspects.
J.Aerosol Sci., v.22, p.373-388, 1991.
4. A.Yu.Pusep, N.V.Shokhirev. Determination
of particle-size distribution functions in aerosols from measurements by
diffusion batteries. Colloid J., v.48, p.108-113,
1986.
5. E.B.Krissinel, N.V.Shokhirev, T.Vesala, M.Kulmala.
STOMA: The program for calculations of diffusion transport and reaction
in two-dimension systems. Institute of Chemical Kinetics
and Combustion, University of Helsinki, 1993-94.
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