| Bridging QTAIM with vibrational spectroscopy: The energy of intramolecular hydrogen bonds in DNA-related biomolecules TY Nikolaienko, LA Bulavin, DM Hovorun Physical Chemistry Chemical Physics 14 (20), 7441-7447, 2012 | 144 | 2012 |
| JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform TY Nikolaienko, LA Bulavin, DM Hovorun Computational and Theoretical Chemistry 1050, 15-22, 2014 | 138 | 2014 |
| How flexible are DNA constituents? The quantum-mechanical study TY Nikolaienko, LA Bulavin, DM Hovorun Journal of Biomolecular Structure and Dynamics 29 (3), 563-575, 2011 | 57 | 2011 |
| Localized orbitals for optimal decomposition of molecular properties TY Nikolaienko, LA Bulavin International Journal of Quantum Chemistry 119 (3), e25798, 2019 | 56 | 2019 |
| Research on two-phase heat removal devices for power electronics YE Nikolaenko, YS Alekseik, DV Kozak, TY Nikolaienko Thermal Science and Engineering Progress 8, 418-425, 2018 | 28 | 2018 |
| NEW CIRCUIT SOLUTIONS FOR THERMAL DESIGN OF CHANDELIERS WITH LIGHT EMITTING DIODES. TY Nikolaenko, YE Nikolaenko Light & Engineering 23 (3), 2015 | 23 | 2015 |
| Interaction between the plant alkaloid berberine and fullerene C70: Experimental and quantum-chemical study O Kyzyma, N Bashmakova, Y Gorshkova, O Ivankov, I Mikheev, ... Journal of Molecular Liquids 278, 452-459, 2019 | 21 | 2019 |
| On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60 T Yu. Nikolaienko, ES Kryachko, GA Dolgonos Journal of Computational Chemistry 39 (18), 1090-1102, 2018 | 21 | 2018 |
| Formation of dimers of light noble atoms under encapsulation within fullerene’s voids TY Nikolaienko, ES Kryachko Nanoscale Research Letters 10, 1-9, 2015 | 21 | 2015 |
| Can we treat ab initio atomic charges and bond orders as conformation-independent electronic structure descriptors? TY Nikolaienko, LA Bulavin, DM Hovorun RSC advances 6 (78), 74785-74796, 2016 | 20 | 2016 |
| Discrete properties of quasiliquid water film in the ice premelting range. 1. Temperature dependences of water nanofilm thickness and viscoelastic properties of polycrystalline ice ME Kornienko, NL Sheiko, OM Kornienko, TY Nikolaienko Ukrainian journal of physics, 151-162, 2013 | 18 | 2013 |
| Ensembling machine learning models to boost molecular affinity prediction M Druchok, D Yarish, S Garkot, T Nikolaienko, O Gurbych Computational Biology and Chemistry 93, 107529, 2021 | 17 | 2021 |
| Structural flexibility of DNA-like conformers of canonical 2′-deoxyribonucleosides TY Nikolaienko, LA Bulavin, DM Hovorun Physical Chemistry Chemical Physics 14 (44), 15554-15561, 2012 | 15 | 2012 |
| The 5?-deoxyadenylic acid molecule con formational capacity: Quantum-mechanical investigation using density functional theory (DFT) TY Nikolaienko, LA Bulavin, DM Hovorun Украïнський бiохiмiчний журнал 83 (4), 16-28, 2011 | 14 | 2011 |
| The complexation of the anticancer drug ThioTEPA with methylated DNA base guanine: combined ab initio and QTAIM investigation TY Nikolaienko, LA Bulavin, LF Sukhodub Molecular Informatics 33 (2), 104-114, 2014 | 13 | 2014 |
| Quantum-mechanical conformational analysis of 2'-deoxycytidilic acid molecule—the DNA structural unit TY Nikolaienko, DM Hovorun Rep. Nat. Acad. Sci. Ukraine 9, 173-184, 2010 | 13 | 2010 |
| Analysis of 2-deoxy-D-ribofuranose molecule conformational capacity with the quantum-mechanical density functional method. TY Nikolaienko, LA Bulavin, DM Hovorun Biopolymers & Cell 27 (1), 2011 | 12 | 2011 |
| Conformational capacity of 5\'-deoxyguanylic acid molecule investigated by quantum-mechanical methods TY Nikolaienko, LA Bulavin, DM Hovorun Biopolymers and Cell 27 (4), 291-299, 2011 | 12 | 2011 |
| He2@C60: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry ES Kryachko, TY Nikolaienko International Journal of Quantum Chemistry 115 (14), 859-867, 2015 | 11 | 2015 |
| The dataset of covalent bond lengths resulting from the first-principle calculations TY Nikolaienko, VS Chuiko, LA Bulavin Computational and Theoretical Chemistry 1163, 112508, 2019 | 10 | 2019 |
