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Magnetic Spectroscopy, Spin Chemistry

1D-, 2D- and pulse- NMR and EPR, Line shape, 2D-maps, Temperature dependence of Chemical shifts, Magnetic Effects in chemical reactions, CIDNP, CEDEP

Quantum Chemistry and Molecular Modeling

Semi-empirical and ab initio Electronic structure, Energy, Spin density, Monte Carlo simulations, Recombination, Solvation

Structure and properties of bio-inorganic complexes

Model hemes, heme proteins, cytochromes, Interpretation of NMR and EPR measurements

Optical and Mössbauer Spectroscopy

Reactions, Kinetics, Thermodynamics

Radical recombination, Electron transfer, Diffusion-controlled processes, Photochemistry, Electrochemistry

Inverse problems, Data Processing, Imaging

Processing of indirect measurements, Accuracy and Resolution analysis

Structure of simple liquids and crystals, X-Ray spectroscopy

Interface structure, Quasithermodynamics, Internal and Thermal pressure, Forbidden Bragg reflections, Electronic structure

Environmental Science

Atmospheric aerosol size distribution, Pollution control, Plant transpiration and aerosol absorption

All Abstracts of recent papers

Publications by Projects

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Magnetic Spectroscopy, Spin Chemistry

  1. N.V.Shokhirev, F.A.Walker. Magnetic properties of transition-metal complexes. I. Many electron crystal field theory. In preparation.
  2. T. Kh. Shokhireva, N. V. Shokhirev,  F. A. Walker,  Assignment of Heme Resonances and Determination of the Electronic Structures of High- and Low-Spin Nitrophorin 2 by 1H and 13C NMR Spectroscopy: An Explanation of the Order of Heme Methyl Resonances in High-Spin Ferriheme Proteins. Biochemistry. 2003, 42, 679-693.
  3. N.V.Shokhirev, F.A.Walker. The effect of axial ligand plane orientation on the contact and pseudocontact shifts of low-spin ferriheme proteins. J.Biol.Inorg.Chem., v.3, p.581-594, 1998. ABSTRACT
  4. L.Banci, I.Bertini, C.Luchiant, R.Pierattelli, N.V.Shokhirev, F.A.Walker. Analysis of the temperature dependence of the 1H and 13C isotropic shifts of horse heart ferricytochrome c: Explanation of Curie and anti-Curie temperature dependence and nonlinear pseudocontact shifts in a common two-level framework. J.Am.Chem.Soc., v. 120, p. 8472-8479, 1998. ABSTRACT
  5. N.V.Shokhirev, F.A.Walker. Co- and counter-rotation of magnetic axes and axial ligands in low- spin Ferriheme Systems. J.Am.Chem.Soc. v.120, p. 981-990, 1998. ABSTRACT
  6. J.H.Bowen, N.V.Shokhirev, A.M.Raitsimring, D.H.Buttlaire, and F.A.Walker. EPR Studies of the Dynamics of Rotation of Dioxigen in Model Cobalt(II) Hemes and Cobalt-Containing Hybrid Hemoglobins. J.Phys.Chem.B., v.101, p.8683-8691, 1997. ABSTRACT
  7. N.V.Shokhirev, T.Kh.Shokhireva, J.R.Polam, C.T.Watson, K.Raffii, U.Simonis, and F.A.Walker. 2-D NMR Investigations of axial ligands in six-coordinate low-spin Iron(III) a nd Cobalt (III) tetraphenylporphyrinates having 2,6-phenyl substituents: Measurement of rate constant from 1H EXSY cross-peak intensities. J.Phys.Chem. A, v.101, p.2778-2786, 1997. ABSTRACT
  8. F.A.Walker, H.Nasri, I.Turowska-Tyrk, K.Mohanrao, C.T.Watson, N.V.Shokhirev, P.G.Debrunner and W.R.Scheidt. p-Acid Ligands in Iron(III) Porphyrinates. Characterezation of Low-Spin Bis(t-Butylisocyanide)(porphyrinato)iron(III) Complexes Having (dxzdyz)4(dxy)1 Ground State. J.Am.Chem.Soc., v. 118, p. 12109-12118, 1996. ABSTRACT
  9. 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. ABSTRACT
  10. 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.
  11. N.V.Shokhirev and F.A.Walker. Analysis of the temperature dependence of the 1H contact shifts in low-spin Fe(III) model hemes and heme proteins: explanation of"Curie" and "anti-Curie" behavior within the same molecule. J.Phys.Chem., v.99, p.17795-17804, 1995. ABSTRACT
  12. P.Basu, N.V.Shokhirev, J.H.Enemark, and F.A.Walker.NMR studies of Electron spin relaxation, Magnetic anisotropy, hindered ligand rotation, Curie behavior and ligand exchange in some novel oxomolybdemum(V)/iron(III) porphyrinate complexes. J.Am.Chem.Soc., v.117,p.9042-9055, 1995. ABSTRACT
  13. A.M.Raitsimring, P.Basu, N.V.Shokhirev, J.H.Enemark. EPR studies of weakly coupled oxomolybdenum (V) and low-spin iron (III) porphyrin centers. Appl.Magn.Reson., v.9, p.173-192, 1995. ABSTRACT
  14. 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. ABSTRACT
  15. H.Tan, U.Simonis, N.V.Shokhirev, F.A.Walker. Substituent effects on the orbital preferred for electron spin delocalization in two paramagnetic low-spin iron(III) porphyrins: mapping the spin density distribution at the pyrrole positions by 1H COSY and NOESY techniques. J.Am.Chem.Soc. v.116, p.5784, 1994. ABSTRACT
  16. 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. ABSTRACT
  17. 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. ABSTRACT
  18. E.C.Korolenko and N.V.Shokhirev. Spin-controlled reactions on the micellar surface. Prog.Colloid Polim. Sci., v.84,p.112-114, 1991.
  19. 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.
  20. 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. ABSTRACT
  21. 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.
  22. 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. ABSTRACT
  23. 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. ABSTRACT
  24. 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.
  25. 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.
  26. 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.
  27. 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.
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Quantum Chemistry and Molecular Modeling
  1. N.V.Shokhirev, F.A.Walker. Magnetic properties of transition-metal complexes. I. Many electron crystal field theory. In preparation. 
  2. N.V.Shokhirev, F.A.Walker. The effect of axial ligand plane orientation on the contact and pseudocontact shifts of low-spin ferriheme proteins. J.Biol.Inorg.Chem., v.3, p.581-594, 1998. ABSTRACT
  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. ABSTRACT
  4. P.Basu, N.V.Shokhirev, J.H.Enemark, and F.A.Walker.NMR studies of Electron spin relaxation, Magnetic anisotropy, hindered ligand rotation, Curie behavior and ligand exchange in some novel oxomolybdemum(V)/iron(III) porphyrinate complexes. J.Am.Chem.Soc., v.117,p.9042-9055, 1995. ABSTRACT
  5. H.Tan, U.Simonis, N.V.Shokhirev, F.A.Walker. Substituent effects on the orbital preferred for electron spin delocalization in two paramagnetic low-spin iron(III) porphyrins: mapping the spin density distribution at the pyrrole positions by 1H COSY and NOESY techniques. J.Am.Chem.Soc. v.116, p.5784, 1994. ABSTRACT
  6. 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. ABSTRACT
  7. 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.
  8. 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.
  9. N.V.Shokhirev, Yu.A.Rozenberg, L.I.Kleschinsky, L.G.Andrievska. The use of bond functions for calculating the structure factors of diamond-like crystals. Zh.Strukt.Khim., v.28, p.131-133, 1987.
  10. 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.
  11. 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.
  12. N.V.Shokhirev, P.V.Schastnev. Ligand interaction in octahedral complexes. Model MO study. Sov.J.Coord.Chem.,v.5, p.898-903, 1979.
  13. 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.
  14. 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.
  15. 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.
  16. N.V.Shokhirev, V.I.Avdeev. On the use of Pi-Tau -succession for calculation of quantum chemical integrals. in: Mathematical problems of chemistry. V.D.Kudrin, Ed., Computing center SB AS USSR, Novosibirsk, part 1, p.124-132, 1973.
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Structure and properties of bio-inorganic complexes
  1. T.K.Shokhireva, N.V.Shokhirev, F.A.Walker. Assignment of heme resonances and determination of the electronic structures of high- and low-spin nitrophorin 2 by H-1 and C-13 NMR spectroscopy: An explanation of the order of heme methyl resonances in high-spin ferriheme proteins. Biochemistry, v. 42, p. 679-693, 2003.
  2. N.V.Shokhirev, F.A.Walker. Magnetic properties of transition-metal complexes. I. Many electron crystal field theory. In preparation.
  3. M.J.M.Nesset, S.Cai, T.K.Shokhireva, N.V.Shokhirev,S.E.Jacobson, K.Jayaraj, A.Gold, F.A.Walker. Electronic effects in transition metal porphyrins. 10. Effect of ortho substituents on the temperature dependence of the NMR spectra of a series of spin-admixed perchloratoiron(III) tetrakis(2,6-or 2,4,6-phenyl substituted)porphyrinates, Inorg.Chem., v.39. p.532-540, 2000
  4. N.V.Shokhirev, F.A.Walker. The effect of axial ligand plane orientation on the contact and pseudocontact shifts of low-spin ferriheme proteins. J.Biol.Inorg.Chem., v.3, p.581-594, 1998. ABSTRACT
  5. L.Banci, I.Bertini, C.Luchiant, R.Pierattelli, N.V.Shokhirev, F.A.Walker. Analysis of the temperature dependence of the 1H and 13C isotropic shifts of horse heart ferricytochrome c: Explanation of Curie and anti-Curie temperature dependence and nonlinear pseudocontact shifts in a common two-level framework. J.Am.Chem.Soc., v. 120, p. 8472-8479, 1998. ABSTRACT
  6. N.V.Shokhirev, F.A.Walker. Co- and counter-rotation of magnetic axes and axial ligands in low- spin Ferriheme Systems. J.Am.Chem.Soc. v.120, p. 981-990, 1998. ABSTRACT
  7. J.H.Bowen, N.V.Shokhirev, A.M.Raitsimring, D.H.Buttlaire, and F.A.Walker. EPR Studies of the Dynamics of Rotation of Dioxigen in Model Cobalt(II) Hemes and Cobalt-Containing Hybrid Hemoglobins. J.Phys.Chem.B, v.101, p.8683-8691,1997. ABSTRACT
  8. N.V.Shokhirev, T.Kh.Shokhireva, J.R.Polam, C.T.Watson, K.Raffii, U.Simonis, and F.A.Walker. 2-D NMR Investigations of axial ligands in six-coordinate low-spin Iron(III) a nd Cobalt (III) tetraphenylporphyrinates having 2,6-phenyl substituents: Measurement of rate constant from 1H EXSY cross-peak intensities. J.Phys.Chem.A, v.101, p.2778-2786, 1997. ABSTRACT
  9. F.A.Walker, H.Nasri, I.Turowska-Tyrk, K.Mohanrao, C.T.Watson, N.V.Shokhirev, P.G.Debrunner and W.R.Scheidt. p-Acid Ligands in Iron(III) Porphyrinates. Characterezation of Low-Spin Bis(t-Butylisocyanide)(porphyrinato)iron(III) Complexes Having (dxzdyz)4(dxy)1 Ground State. J.Am.Chem.Soc., v. 118, p. 12109-12118, 1996. ABSTRACT
  10. A.M.Raitsimring, P.Basu, N.V.Shokhirev, J.H.Enemark. EPR studies of weakly coupled oxomolybdenum (V) and low-spin iron (III) porphyrin centers. Appl.Magn.Reson., v.9, p.173-192, 1995.
  11. P.Basu, N.V.Shokhirev, J.H.Enemark, and F.A.Walker.NMR studies of Electron spin relaxation, Magnetic anisotropy, hindered ligand rotation, Curie behavior and ligand exchange in some novel oxomolybdemum(V)/iron(III) porphyrinate complexes. J.Am.Chem.Soc., v.117,p.9042-9055, 1995. ABSTRACT
  12. H.Tan, U.Simonis, N.V.Shokhirev, F.A.Walker. Substituent effects on the orbital preferred for electron spin delocalization in two paramagnetic low-spin iron(III) porphyrins: mapping the spin density distribution at the pyrrole positions by 1H COSY and NOESY techniques. J.Am.Chem.Soc. v.116, p.5784, 1994. ABSTRACT
  13. 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.
  14. 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.
  15. N.V.Shokhirev, P.V.Schastnev. Ligand interaction in octahedral complexes. Model MO study. Sov.J.Coord.Chem., v.5, p.898-903, 1979.
  16. 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.
  17. . 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.
  18. 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.
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Optical and Mössbauer Spectroscopy
  1. F.A.Walker, H.Nasri, I.Turowska-Tyrk, K.Mohanrao, C.T.Watson, N.V.Shokhirev, P.G.Debrunner and W.R.Scheidt. p-Acid Ligands in Iron(III) Porphyrinates. Characterezation of Low-Spin Bis(t-Butylisocyanide)(porphyrinato)iron(III) Complexes Having (dxzdyz)4(dxy)1 Ground State. J.Am.Chem.Soc., v. 118, p. 12109-12118, 1996. ABSTRACT
  2. 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.
  3. 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.
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Reactions, Kinetics, Thermodynamics
  1. W.Naumann, N.V.Shokhirev, A.Szabo. The exact asymptoyic relaxation of pseudo-first order reversible reactions. Phys.Rev.Lett. v.79, p. 3074-3077, 1997. ABSTRACT
  2. N.V.Shokhirev, T.Kh.Shokhireva, J.R.Polam, C.T.Watson, K.Raffii, U.Simonis, and F.A.Walker. 2-D NMR Investigations of axial ligands in six-coordinate low-spin Iron(III) a nd Cobalt (III) tetraphenylporphyrinates having 2,6-phenyl substituents: Measurement of rate constant from 1H EXSY cross-peak intensities.. J.Phys.Chem.A, v.101, p.2778-2786, 1997. ABSTRACT
  3. 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. ABSTRACT
  4. 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. ABSTRACT
  5. 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. ABSTRACT
  6. 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. ABSTRACT
  7. 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. ABSTRACT
  8. 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.
  9. P.A.Frantsuzov, N.V.Shokhirev, A.A.Zharikov. Nonstationary kinetics of noncontact electron transfer. Chem.Phys.Lett.v.236, p.30-36, 1995. ABSTRACT
  10. 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. ABSTRACT
  11. A.A.Zharikov and N.V.Shokhirev. Upper and lower bounds for the rate constant of bimolecular reactions: Integral approximation method. Chem.Phys.Lett. v.190, p.423-429, 1992.
  12. 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. ABSTRACT
  13. 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. ABSTRACT
  14. 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.
  15. 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. ABSTRACT
  16. 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. ABSTRACT
  17. 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. ABSTRACT
  18. 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.
  19. 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.
  20. 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.
  21. N.V.Shokhirev, E.B.Krissinel', and K.M.Salikhovv. 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.
  22. 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.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
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Inverse problems, Processing of Data, Imaging.
  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. ABSTRACT
  2. F.A.Walker, H.Nasri, I.Turowska-Tyrk, K.Mohanrao, C.T.Watson, N.V.Shokhirev, P.G.Debrunner and W.R.Scheidt. p-Acid Ligands in Iron(III) Porphyrinates. Characterezation of Low-Spin Bis(t-Butylisocyanide)(porphyrinato)iron(III) Complexes Having (dxzdyz)4(dxy)1 Ground State. J.Am.Chem.Soc., v. 118, p. 12109-12118, 1996. ABSTRACT
  3. N.V.Shokhirev, T.Kh.Shokhireva, J.R.Polam, C.T.Watson, K.Raffii, U.Simonis, and F.A.Walker. 2-D NMR Investigations of axial ligands in six-coordinate low-spin Iron(III) a nd Cobalt (III) tetraphenylporphyrinates having 2,6-phenyl substituents: Measurement of rate constant from 1H EXSY cross peak intensities. J.Phys.Chem.A, v.101, p.2778-2786, 1997. ABSTRACT
  4. A.I.Kruppa, M.B.Taraban, N.V.Shokhirev, S.A.Svarovsky, T.V.Leshina. 119Sn CIDNP: calculations and experiment. Chem.Phys.Lett., v.258, p.316-322, 1996. ABSTRACT
  5. A.M.Raitsimring, P.Basu, N.V.Shokhirev, J.H.Enemark. EPR studies of weakly coupled oxomolybdenum (V) and low-spin iron (III) porphyrin centers. Appl.Magn.Reson., v.9, p.173-192, 1995. ABSTRACT
  6. 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. ABSTRACT
  7. 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.
  8. N.V.Shokhirev and F.A.Walker. Analysis of the temperature dependence of the 1H contact shifts in low-spin Fe(III) model hemes and heme proteins: explanation of"Curie" and "anti-Curie" behavior within the same molecule. J.Phys.Chem., v.99, p.17795-17804, 1995. ABSTRACT
  9. 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. ABSTRACT
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. Yu.A.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.
  17. Yu.A.Rozenberg, L.I.Kleschinsky, N.V.Shokhirev, L.G.Andrievskaya. 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.
  18. 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.
  19. N.V.Shokhirev, V.V.Konovalov, A.Yu.Pusep, and A.M.Raitsimring. Recovering the e-aq distribution in Photoemission. Theor.Exper.Chem., v.20, p.316-321, 1984.
  20. A.Yu.Pusep, N.V.Shokhirev. Application of a singular expansion for analyzing spectroscopic inverse problems. Opt.Spectrosc., v.57, p.482-486, 1984.
  21. 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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Structure of simple liquids and crystals, X-Ray spectroscopy
  1. F.A.Walker, H.Nasri, I.Turowska-Tyrk, K.Mohanrao, C.T.Watson, N.V.Shokhirev, P.G.Debrunner and W.R.Scheidt. p-Acid Ligands in Iron(III) Porphyrinates. Characterezation of Low-Spin Bis(t-Butylisocyanide)(porphyrinato)iron(III) Complexes Having (dxzdyz)4(dxy)1 Ground State. J.Am.Chem.Soc., v. 118, p. 12109-12118, 1996.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
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Environmental Science
  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. ABSTRACT
  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. ABSTRACT
  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. ABSTRACT
  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.
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