Molecular nonlinear optical parameters of π-conjugated nonalternant hydrocarbons obtained in semiempirical local coupled-cluster theory AB Zakharov, VV Ivanov, L Adamowicz The Journal of Physical Chemistry C 118 (15), 8111-8121, 2014 | 14 | 2014 |

Topological characteristics of iterated line graphs in QSAR problem: Octane numbers of saturated hydrocarbons AB Zakharov, AV Dyachenko, VV Ivanov Journal of Chemometrics 33 (9), e3169, 2019 | 13 | 2019 |

Molecular dipole static polarisabilities and hyperpolarisabilities of conjugated oligomer chains calculated with the local π-electron coupled cluster theory VV Ivanov, AB Zakharov, L Adamowicz Molecular Physics 111 (24), 3779-3792, 2013 | 10 | 2013 |

Topological characteristics of iterated line graphs in the QSAR problem: A multigraph in the description of properties of unsaturated hydrocarbons AB Zakharov, DK Tsarenko, VV Ivanov Structural Chemistry 32 (4), 1629-1639, 2021 | 9 | 2021 |

A simple orbital basis set for π electron calculations of the polarizabilities and hyperpolarizabilities of conjugated systems AB Zakharov, VV Ivanov Journal of Structural Chemistry 52 (4), 645-651, 2011 | 6 | 2011 |

A new approach in topological descriptors usage. Iterated line graphs in the theoretical prediction of physico-chemical properties of saturated hydrocarbons AB Zakharov, VV Ivanov Kharkiv University Bulletin. Chemical Series, 38-45, 2019 | 5 | 2019 |

Optical Parameters of -Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory AB Zakharov, VV Ivanov, L Adamowicz Practical Aspects of Computational Chemistry IV, 57-102, 2016 | 5 | 2016 |

π-Electron Calculations Using the Local Linear-Response Coupled-Cluster Singles and Doubles Theory AB Zakharov, VV Ivanov, L Adamowicz The Journal of Physical Chemistry C 119 (52), 28737-28748, 2015 | 2 | 2015 |

Recent advances in computational drug discovery for therapy against coronavirus SARS-CoV-2 V Ivanov, K Lohachova, Y Kolesnik, A Zakharov, L Yevsieieva, ... ScienceRise: Pharmaceutical Science, 2023 | 1 | 2023 |

Electronic perturbation effects in the presence of electric field for π‐conjugated systems: An electron‐correlation study AB Zakharov, VV Ivanov, L Adamowicz International Journal of Quantum Chemistry 120 (16), e26260, 2020 | 1 | 2020 |

Application of L MI Berdnyk, AB Zakharov, VV Ivanov Methods 14 (2), 79-90, 2019 | 1 | 2019 |

On accurate high-order numerical derivatives computations for quantum chemistry purposes AB Zakharov, VV Ivanov Â³ñíèê Õàðê³âñüêîãî íàö³îíàëüíîãî óí³âåðñèòåòó ³ìåí³ ÂÍ Êàðàç³íà. Ñåð³ÿ …, 2018 | 1 | 2018 |

VALIDATION OF PHARMACOPHORE MODELS IN VIRTUAL SCREEN-ING OF BIOLOGICALLY ACTIVE MOLECULES SM Kovalenko, LV Yevsieieva, KO Lohachova, YV Kolesnik, AB Zakharov, ... Ðåºñòðàö³éíå ïîñâ³ä÷åííÿ â Óêð ²ÍÒÅ² ¹ 555 â³ä 19 ãðóäíÿ 2022 ð., 198, 2023 | | 2023 |

Peculiarities of solvatochromism of 4-[[(2, 4-dinitrophenyl) methylene] imino-2, 6-diphenyl] phenol and Reichardt’s dye. DFT calculations Y Serhieieva, A Zakharov, S Kiyko Kharkiv University Bulletin. Chemical Series, 23-30, 2022 | | 2022 |

ELECTRON CORRELATIONS AND π-ELECTRON RESPONSE PROPERTIES FOR LARGE CONJUGATED SYSTEMS AB Zakharov, VV Ivanov, AV Luzanov | | |