K. Bozhenko

发表

Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands

S. Aldoshin, N. Emel'yanova, A. Krivenko, 2013, Theoretical Chemistry Accounts.

Redox properties of [Fe2(SC6H5)2(NO)4]: an experimental study and quantum chemical modeling

S. Aldoshin, N. Emel'yanova, A. Krivenko, 2012, Russian Chemical Bulletin.

Molecular wheel to monocyclic ring transition in boron-carbon mixed clusters C2B6⁻ and C3B5⁻.

Lai‐Sheng Wang, A. Ivanov, Wei-li Li, 2011, Physical chemistry chemical physics : PCCP.

Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligands

S. Aldoshin, N. Emel'yanova, N. Sanina, 2020, Journal of Molecular Modeling.

Magnetic exchange coupling in transition metal complexes with bidentate bridging ligands: a quantum chemical study

S. Aldoshin, D. Korchagin, N. Sanina, 2011 .

Ab initio study of the ground state and conformational stability of peroxyacetyl nitrate in internal rotation about the peroxide bond

K. Bozhenko, V. L. Antonovsky, 1998 .

Dependence of Properties and Exchange Coupling Constants on the Charge in the Mn2O n and Fe2O n Series.

G. Gutsev, S. Aldoshin, L. Gutsev, 2018, The journal of physical chemistry. A.

Quantum chemical approaches to the explanation of differences in NO-donor activity of iron-sulfur nitrosyl complexes

S. Aldoshin, N. Emel'yanova, O. Poleshchuk, 2014, Russian Chemical Bulletin.

Quantum-chemical modeling of exchange coupling in the magnetic sublattice of bifunctional compounds containing heterometallic complexes of 3d and 4d metals with oxalate and dithiooxamide ligands

S. Aldoshin, K. Bozhenko, A. N. Utenyshev, 2017, Structural Chemistry.

An unusual coordination of a 4-azopyrazol-5-one heterocyclic derivative with metals. Synthesis, X-ray studies, spectroscopic characteristics, and theoretical modeling

P. Dorovatovskii, V. Khrustalev, Y. Zubavichus, 2017 .

Catalytic Alkylation of Adamantane with Propylene: Quantum-Chemical Calculations and Experimental Data

E. I. Bagrii, R. Safir, K. Bozhenko, 2020, Petroleum Chemistry.

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

N. M. Klimenko, O. P. Charkin, K. Bozhenko, 1977 .

Ab initio calculations of potential energy surface for reaction of nucleophilic addition of H− ion to methylacetylene

O. Temkin, V. Geskin, N. M. Klimenko, 1985 .

A quantum-chemical study of the oxidation of ethylene by peroxyacetic acid derivatives

A. Gekhman, I. Moiseev, N. Moiseeva, 2010 .

Computational Insight into Spatial and Electronic Structure of Bis-Diketonate Cobalt Complexes with Triphenodioxazine Ligands

A. Starikova, V. Minkin, S. Aldoshin, 2022, Chemical Physics Letters.

A quantum-chemical study on the selectivity of photolysis of azido groups in 2,4,6-triazido-3,5-dichloropyridine

S. Aldoshin, S. Chapyshev, D. Korchagin, 2009 .

A density functional theory study of the zero-field splitting in high-spin nitrenes.

S. Aldoshin, S. Chapyshev, D. Korchagin, 2010, The Journal of chemical physics.

Copper complexes with N-aminotriazolethione azomethines: Structures and magnetochemical properties

A. A. Khrulev, V. Minkin, I. Uflyand, 2010 .

Quantum chemical interpretation of different types of exchange magnetic interactions in dinuclear copper azomethine chelates

A. A. Khrulev, V. Minkin, S. Aldoshin, 2010 .

Experimental and theoretical study of the influence of peripheral environment on magnetic properties of tetranuclear manganese skeleton in new representatives of calix[4]arene-containing [MnII2 MnIII2] clusters

S. Aldoshin, D. Korchagin, F. Mushenok, 2015 .

Hydrated Sulfate Clusters SO42-(H2O) n ( n = 1-40): Charge Distribution Through Solvation Shells and Stabilization.

A. Boldyrev, M. Kulichenko, N. Fedik, 2019, The journal of physical chemistry. B.

Thiacalix[4]arene-containing M2Ln2 complexes (M = MnII, CoII; Ln = EuIII, PrIII): synthesis, structure, and magnetic properties

S. Aldoshin, R. Morgunov, D. Korchagin, 2014, Russian Chemical Bulletin.

Nonempirical calculations of the potential-energy fields of the nucleophilic addition of H− and F− to acetylene and methylacetylene molecules

O. Temkin, V. Geskin, N. M. Klimenko, 1992 .

Nonempirical calculations of potential-energy surfaces for nucleophilic addition of H− and F− to an acetylene molecule

O. Temkin, N. M. Klimenko, K. Bozhenko, 1989 .

Peculiar Transformations in the CxHxP4-x (x = 0-4) Series.

A. Boldyrev, K. Bozhenko, A. S. Ivanov, 2012, Journal of chemical theory and computation.

Structural changes in the series of boron-carbon mixed clusters C(x)B(10-x)- (x = 3-10) upon substitution of boron by carbon.

I. Černušák, A. Boldyrev, K. Bozhenko, 2013, The Journal of chemical physics.

Calibration of angular functions of theβ-fluorine isotropic hyperfine interaction based on theab initio LCAO-MO UHF SCF calculations ofβ-fluorinated ethyl radicals

K. Bozhenko, E. A. Polenov, V. L. Bugaenko, 1994 .

The Role of Singlet and Triplet Dioxygen Molecules in the EPR and 1H NMR Spectrum Line Broadening

A. Gekhman, Yury A. Ustynyuk, N. Moiseeva, 2003 .

Designing Molecular Electrides from Defective Unit Cells of Cubic Alkaline Earth Oxides

M. Kulichenko, K. Bozhenko, A. N. Utenyshev, 2021 .

Ferromagnetism, paramagnetism, and thermally induced magnetism in photomagnetic CrIII/MnII and CrIII oxalates with the 7-methyl-3,3-diphenyl-3H-pyrano[3,2-f]quinolinium cation

O. Fedorova, S. Aldoshin, R. Morgunov, 2010 .

Special features of ethylene epoxidation by peroxyacetic acid

A. Gekhman, N. Moiseeva, I. I. Moiseev, 2010 .

Advances in the Chemistry of Unsaturated Adamantane Derivatives (A Review)

A. Maximov, E. I. Bagrii, R. Safir, 2022, Petroleum Chemistry.

Mononuclear mononitrosyl iron complex with 8-mercaptoquinoline. Synthesis, structure and properties

S. Aldoshin, D. Korchagin, A. Dmitriev, 2023, Journal of Molecular Structure.

Inorganic double-helix structures of unusually simple lithium-phosphorus species.

A. J. Morris, C. Pickard, A. Boldyrev, 2012, Angewandte Chemie.

Al and Ti location in the MFI orthorhombic HZSM-5 framework. DFT calculation and neutron diffraction experiment

K. Bozhenko, R. Svetogorov, G. Kuz'micheva, 2023, Journal of Materials Science.

Hydrogenation of 3d‐metal oxide clusters: Effects on the structure and magnetic properties

Gennady L. Gutsev, K. V. Bozhenko, Lavrenty G. Gutsev, 2018, J. Comput. Chem..

On the suppression mechanism of the pseudo-Jahn-Teller effect in middle E6 (E = P, As, Sb) rings of triple-decker sandwich complexes.

A. Boldyrev, K. Bozhenko, A. S. Ivanov, 2012, Inorganic chemistry.

Several aspects of intermolecular interactions between the carbonyl and imine groups in the crystals of compounds containing six-membered heterocycles

N. I. Golovina, I. Zyuzin, D. Lempert, 2008 .

Is graphene aromatic?

A. Boldyrev, K. Bozhenko, I. Popov, 2012, Nano Research.

Ab initio quantum chemical calculations of a cluster C8H12

A. Ovchinnikov, K. Bozhenko, Helen N. Timokhina, 2002 .

The molecular model of the valence states of atoms

O. P. Charkin, K. Bozhenko, 1977 .

Comparative Quantum-Chemical Analysis of the Structure and Relative Stability of Oxyanions of Main-Group Elements of the Second and Third Periods

K. Bozhenko, N. N. Breslavskaya, S. P. Dolin, 2019, Russian Journal of Inorganic Chemistry.

Quantum chemical study of the Cspiro-O bond dissociation in spiropyran molecules

S. Aldoshin, K. Bozhenko, A. N. Utenyshev, 2013, Russian Chemical Bulletin.

Ab initio molecular orbital studies on a singlet-triplet splitting of C3H6 and C4H8 molecules

A. Ovchinnikov, I. Shamovsky, K. Bozhenko, 1991 .

Ab initio quantum-chemical calculations of interactions of ions and hydrides of alkali metals with C3H6 and C4H8 molecules

A. Ovchinnikov, K. Bozhenko, 1996 .

Non-empirical molecular orbital studies of the possibility of ferromagnetic ordering in isoelectron-substituted ferrocarbon modifications

A. Ovchinnikov, K. Bozhenko, 1995 .

The dehydrogenation of isopropanol on a nickel-manganese catalyst subjected to treatment in glow-discharge oxygen, argon, and hydrogen plasmas

T. V. Yagodovskaya, I. Malyshkina, V. D. Yagodovskii, 2008 .

The energy parameters of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane polymorphs and their phase transitions

N. Chukanov, V. Zakharov, B. L. Korsounskii, 2009 .

Ab initio calculations of minimum-energy pathways of the nucleophilic addition of the H− anion, LiH molecule and Li+/H− ion pair to acetylene and methylacetylene

O. Temkin, E. Rykova, K. Bozhenko, 1999 .

Conformational stability of peroxynitric acid molecule and the barriers to internal rotation about the O−O and N−O bonds

K. Bozhenko, V. L. Antonovsky, 1997 .

Tautomerism of peroxyacetic acid derivatives: a quantum chemical study

D. Zubarev, A. Gekhman, N. Moiseeva, 2005 .