List of selected publications. (prof. V. V. Ivanov)

• A. B. Zakharov, D. K. Tsarenko, V. V. Ivanov. Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons. Structural Chemistry. 32 (2021) 1629–1639. https://doi.org/10.1007/s11224-021-01737-7

• A. V. Ivachtchenko, S. M. Kovalenko, D. V. Kravchenko, O. D. Mitkin, V. V. Ivanov and T. Langer. Crystal structure, Hirshfeld analysis and a molecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo- 2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}- 2H-1,2,6-thiadiazine-4-carboxylate. Acta Cryst. E76 (2020) 12-17. https://doi.org/10.1107/S2056989019015986

• S.M. Kovalenko, O.G. Drushlyak, S.V. Shishkina, I.S. Konovalova, I.O. Mariutsa, N.D. Bunyatyan, D.V. Kravchenko, V.V. Ivanov, A.V. Ivachtchenko and T. Langer Methylation of Methyl 4-Hydroxy-2-thioxo-1,2-dihydroquinoline-3-carboxylate: Synthetic, Crystallographic, and Molecular Docking Studies. Molecules. 25 (2020) 4238 (17 pages) https://doi.org/10.3390/molecules25184238

• V. Karpina, S. Kovalenko, S. Kovalenko, O. Drushlyak, N. Bunyatyan, V. Georgiyants, V. Ivanov, T. Langer, L. Maes A Novel Series of [1,2,4]Triazolo[4,3-a]pyridine Sulfonamides as Potential Antimalarial Agents: In Silico Studies, Synthesis and In Vitro Evaluation. Molecules. 25 (2020) 4485 (33 pages). https://doi.org/10.3390/molecules25194485

• M. M. Blazhynska, A.V. Kyrychenko D. S. Stepaniuk O. M. Korsun, S. M. Kovalenko, V. V. Ivanov, F.-A. Miannay, A. Idrissi, O. N. Kalugin Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review. Kharkiv University Bulletin. Chemical Series. Issue 34 (57) (2020) 6-57. https://doi.org/10.26565/2220-637X-2020-34-01

• A. B. Zakharov, V. V. Ivanov, L. Adamowicz. Electronic perturbation effects in the presence of electric field for π-conjugated systems: An electron-correlation study. International Journal of Quantum Chemistry. 16 (2020) e26260.

• Synthesis, Single Crystal X-ray Analysis, Prediction and Study of Pharmacological Activity of 4-(1H-Benzo[d]imidazol-2-yl)-1-phenyl-1H-1,2,3-triazol-5-amine and Its Solvates A.V.Ivachtchenko, O.Mitkin, D.V.Kravchenko, S.M.Kovalenko, S.V.Shishkina, N.D.Bunyatyan, I.S.Konovalova, V.V.Ivanov, O.D.Konovalova, T.Langer. Crystals. 9 (2019) 644.

• A. B. Zakharov and V. V. Ivanov, A new Approach in Topological Descriptors Usage. Iterated Line Graphs in the problem of Physico-Chemical properties of Saturated Hydrocarbons. Kharkov University Bulletin. Chemical Series. 32 (55) (2019) 38-45.

• M.I.Berdnyk, A.B.Zakharov, V.V.Ivanov, Application of L1-regularization approach in QSAR problem. Linear regression and artificial neural networks. Methods and Objects of Chemical Analysis. 14 , № 2 (2019) 79-90.

• A. B. Zakharov, A. V. Dyachenko, V. V. Ivanov, Topological characteristics of iterated line graphs in QSAR problem: Octane numbers of saturated hydrocarbons. Journal of Chemometrics. 33, № 9 (2019) e3169.

• M.O. Onizhuk, A.V. Panteleimonov, Yu.V. Kholin, V.V. Ivanov, Dissociation constants of silanol groups of silic acids: Quantum Chemical Estimations. Journal of Structural Chemistry. 59, № 2 (2018) 261-271.

• A.B. Zakharov, V.V. Ivanov, On accurate high-order numerical derivatives computations for quantum chemistry purposes. Kharkov University Bulletin. Chemical Series. 30 (53) (2018) 36-49.

• I. V. Khristenko, A. V. Panteleimonov, R. Yu. Iliashenko, A. O. Doroshenko, V. V. Ivanov, O. S. Tkachenko, E. V. Benvenutti, Yu. V. Kholin, Heterogeneous polarity and surface acidity of silica-organic materials with fixed 1-n-propyl-3-methylimidazolium chloride as probed by solvatochromic and fluorescent dyes. Colloids and Surfaces A: Physicochemical and Engineering Aspects. 538 (2018) 280-286.

• M. O. Onizhuk, V. V. Ivanov, A. V. Panteleimonov, Yu. V. Kholin, Alternative Methods for Constructing of Linear Regressions. Methods and Objects of Chemical Analysis. 12, № 3 (2017) 105-111.

• V.V. Ivanov, L₁-regularized solutions of coupled cluster theory equations. Test system F₂. Kharkov University Bulletin. Chemical Series. 28(51) (2017) 30-34.

• V. V. Ivanov, M. I. Berdnik, L. Adamowicz, L₁ – regularisation of the Сoupled Сluster solutions. Molecular Physics. 115, № 21-22 (2017) 2892-2902.

• A. B. Zakharov, V. V. Ivanov, L. Adamowicz, Optical Parameters of π-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory. in book: "Practical Aspects of Computational Chemistry IV" J. Leszczynski, M. K. Shukla (Eds.). Springer Science+Business Media, New York, 2016. Chapter 3, P. 57-102.

• A. B. Zakharov, V. V. Ivanov, L. Adamowicz, π-Electron Calculations Using the Local Linear-Response Coupled-Cluster Singles and Doubles Theory. Journal of Physical Chemistry. C 119 (2015) 28737-28748.

• I. A. Zaporozhets, V. V. Ivanov, D. I. Lyakh, L. Adamowicz, Discontinuities-free complete-active-space state-specific multi-reference coupled cluster theory for describing bond stretching and dissociation. Journal of Chemical Physics. 143, № 2 (2015) 024109 (10 pages).

• A. B. Zakharov, V. V. Ivanov, L. Adamowicz, Molecular Nonlinear Optical Parameters of π-Conjugated Non-Alternant Hydrocarbons Obtained in Semiempirical Local Coupled-Cluster Theory. Journal of Physical Chemistry. C 118 (2014) 8111–8121.

• V. V. Ivanov, A. B. Zakharov, L. Adamowicz, Molecular dipole static polarisabilities and hyperpolarisabilities of conjugated oligomer chains calculated with the local π-electron coupled cluster theory. Molecular Physics. 111, № 24 (2013) 3779–3792.

• Ya. N. Pushkarova, A. B. Sledzevskaya, A. V. Panteleimonov, N. P. Titova, O. I. Yurchenko, V. V. Ivanov, and Yu. V. Kholin, Identification of Water Samples from Different Springs and Rivers of Kharkiv: Comparison of Methods for Multivariate Data Analysis. Moscow University Chemistry Bulletin. 68, № 1 (2013) 60–66.

• V. V. Ivanov, T. A. Klimenko, D. I. Lyakh, L. Adamowicz, Multireference State-Specific Coupled Cluster Theory with a Complete Active Space Reference. in book: "Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends" Eds. J. Leszczynski, M. K. Shukla and H. de Rode. Springer, 2012. Chapter 3, P. 69-101.

• A. B. Zakharov, V. V. Ivanov, A simple orbital basis set for π-electron calculations of polarizabilities and hyperpolarizabilities of conjugated systems. Journal of Structural Chemistry. 52 , № 4 (2011) 645-651.

• V. V. Ivanov, D. I. Lyakh, L. Adamowicz, State-specific multireference theory of molecular electronic excited states. Annual Reports on the Progress of Chemistry, Sect. C. 107 (2011) 169-198.

• V. V. Ivanov, D. I. Lyakh, L. Adamowicz, Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference. in book: "Recent Progress in Coupled Cluster Methods: Theory and Applications" Series: Challenges and Advances in Computational Chemistry and Physics, V. 11, Carsky, Petr; Paldus, Josef; Pittner, Jiri (Eds.). Springer, 2010, P.219-249.

• T. A. Klimenko , V. V. Ivanov, D. I. Lyakh, L. Adamowicz, A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method. Chemical Physics Letters. 493 (2010) 173-178.

• V. V. Ivanov, D. I. Lyakh., L. Adamowicz, Multireference state-specific coupled cluster methods. State-of-the-art and perspectives. Physical Chemistry Chemical Physics. 11 (2009) 2355-2370.

• T. A. Klimenko, V. V. Ivanov, L. Adamowicz, Dipole polarizabilities and hyperpolarizabilities of the small conjugated systems in the π-electron coupled cluster theory. Molecular Physics. 107, № 17 (2009) 1729-1737.

• D. I. Lyakh, V. V. Ivanov, L. Adamowicz, A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states. Journal of Chemical Physics.128, № 7 (2008) 074101 (15 pages).

• D. I. Lyakh, V. V. Ivanov, L. Adamowicz, State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: dissociation of the N₂ molecule. Molecular Physics.105, № 10 (2007) 1335-1357.

• V. V. Ivanov, L. Adamowicz, D. I. Lyakh, Dissociation of the fluorine molecule. CASCCSD method and other many-particle models. International Journal of Quantum Chemistry. 106, № 14 (2006) 2875-2880.

• V. V. Ivanov, L. Adamowicz, D. I. Lyakh, Potential energy surface of the electron excited states in the state-specific multi-reference coupled cluster theory. Hydrogen fluoride dissociation. Journal of Molecular Structure: THEOCHEM. 768 (2006) 97-101.

• D. I. Lyakh, V. V. Ivanov, L. Adamowicz, Multireference State-Specific Coupled Cluster Approach with the CAS Reference. Inserting Be into H2 Theoretical Chemistry Accounts. 116 (2006) 427-433.

• V. V. Ivanov, L. Adamowicz, D. I. Lyakh, Excited states in the Multireference State-Specific Coupled Cluster theory with the complete active space reference. Journal of Chemical Physics. 124, № 18 (2006) 184302 (9 pages).

• V. V. Ivanov, D. I. Lyakh, L. Adamowicz, Multi-reference State-specific Coupled Cluster Theory and Multi-Configurationality Index. BH Dissociation. Collection of Czechoslovak Chemical Communications. 70 (2005) 1017-1033.

• V. V. Ivanov, D. I. Lyakh, L. Adamowicz, New indices for describing the Multi-configurational nature of the Coupled Cluster wave function. Molecular Physics.103, № 15-16 (2005) 2131-2139.

• D. I. Lyakh, V. V. Ivanov, L. Adamowicz, Automated Generation of Coupled Cluster Diagrams. Implementation in the Multireference State-Specific Coupled Cluster Approach with the CAS Reference. Journal of Chemical Physics. 122, № 2 (2005) 024108 (13 pages).