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

• A. V. Panteleimonov, D. O. Anokhin, A. B. Zakharov, I. V. Khristenko, A. I. Korobov, V. V. Ivanov. Linear regression models and adequacy parameters for scattered data with outliers. Methods and objects of chemical analysis. 19(3) (2024) 123-131. http://doi.org/10.17721/moca.2024.123-131

• A. B. Zakharov, M. Kyrpa, A. V. Kyrychenko, S. M. Kovalenko, O. N. Kalugin, V. V. Ivanov, L. Adamowicz. Towards the computational design of organic molecules with specified properties. Structural Chemistry. (2024) https://doi.org/10.1007/s11224-024-02441-y

• 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. https://doi.org/10.1002/qua.26260

• 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. 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 Crystals. 9 (2019) 644. https://doi.org/10.3390/cryst9120644

• 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. https://doi.org/10.26565/2220-637X-2019-32-02

• 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. https://doi.org/10.17721/moca.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. https://doi.org/10.1002/cem.3169

• 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. https://doi.org/10.1134/S0022476618020026

• 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. https://doi.org/10.26565/2220-637X-2018-30-04

• 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. https://doi.org/10.1016/j.colsurfa.2017.11.018

• 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. https://doi.org/10.17721/moca.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. https://doi.org/10.26565/2220-637X-2017-28-04

• V. V. Ivanov, M. I. Berdnik, L. Adamowicz, L₁ – regularisation of the Сoupled Сluster solutions. Molecular Physics. 115, № 21-22 (2017) 2892-2902. https://doi.org/10.1080/00268976.2017.1359345

• 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. https://doi.org/10.1007/978-1-4899-7699-4_3

• 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. https://doi.org/10.1021/acs.jpcc.5b09496

• 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). https://doi.org/10.1063/1.4926392

• 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. https://doi.org/10.1021/jp5002176

• 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. https://doi.org/10.1080/00268976.2013.788742

• 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. https://doi.org/10.1007/978-94-007-0919-5_3

• 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. https://doi.org/10.1134/S0022476611040019

• 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. https://doi.org/10.1039/C1PC90007B

• 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. https://doi.org/10.1007/978-90-481-2885-3_9

• 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. https://doi.org/10.1016/j.cplett.2010.04.075

• 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. https://doi.org/10.1039/B818590P

• 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). https://doi.org/10.1063/1.1824897