| Chemical activation of biochar for energy and environmental applications: a comprehensive review B Sajjadi, T Zubatiuk, D Leszczynska, J Leszczynski, WY Chen Reviews in Chemical Engineering 35 (7), 777-815, 2019 | 223 | 2019 |
| Development of multimodal machine learning potentials: toward a physics-aware artificial intelligence T Zubatiuk, O Isayev Accounts of Chemical Research 54 (7), 1575-1585, 2021 | 136 | 2021 |
| Ultrasound cavitation intensified amine functionalization: a feasible strategy for enhancing CO2 capture capacity of biochar R Chatterjee, B Sajjadi, DL Mattern, WY Chen, T Zubatiuk, D Leszczynska, ... Fuel 225, 287-298, 2018 | 111 | 2018 |
| Machine learned Hückel theory: Interfacing physics and deep neural networks T Zubatiuk, B Nebgen, N Lubbers, JS Smith, R Zubatyuk, G Zhou, C Koh, ... The Journal of Chemical Physics 154 (24), 2021 | 41 | 2021 |
| B-DNA characteristics are preserved in double stranded d (A) 3· d (T) 3 and d (G) 3· d (C) 3 mini-helixes: conclusions from DFT/M06-2X study TA Zubatiuk, OV Shishkin, L Gorb, DM Hovorun, J Leszczynski Physical Chemistry Chemical Physics 15 (41), 18155-18166, 2013 | 38 | 2013 |
| Auto3d: Automatic generation of the low-energy 3d structures with ANI neural network potentials Z Liu, T Zubatiuk, A Roitberg, O Isayev Journal of Chemical Information and Modeling 62 (22), 5373-5382, 2022 | 35 | 2022 |
| Dipole polarizabilities and hyperpolarizabilities of the small conjugated systems in the π-electron coupled cluster theory TA Klimenko, VV Ivanov, L Adamowicz Molecular Physics 107 (17), 1729-1737, 2009 | 13 | 2009 |
| Structural Waters in the Minor and Major Grooves of DNA A Major Factor Governing Structural Adjustments of the A–T Mini-Helix T Zubatiuk, O Shishkin, L Gorb, D Hovorun, J Leszczynski The Journal of Physical Chemistry B 119 (2), 381-391, 2015 | 12 | 2015 |
| Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study T Zubatiuk, MA Kukuev, AS Korolyova, L Gorb, A Nyporko, D Hovorun, ... The Journal of Physical Chemistry B 119 (40), 12741-12749, 2015 | 11 | 2015 |
| Insight into mechanism of iron-oxides reduction in atmospheres of CH4 and CO T Zubatiuk, G Hill, D Leszczynska, M Fan, AH Rony, J Leszczynski Chemical Physics Letters 706, 708-714, 2018 | 10 | 2018 |
| Learning from multiple quantum chemical methods: Δ-learning, transfer learning, co-kriging, and beyond PO Dral, T Zubatiuk, BX Xue Quantum Chemistry in the Age of Machine Learning, 491-507, 2023 | 9 | 2023 |
| A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method TA Klimenko, VV Ivanov, DI Lyakh, L Adamowicz Chemical Physics Letters 493 (1-3), 173-178, 2010 | 9 | 2010 |
| Effect of Microenvironment on the Geometrical Structure of d(A)5 d(T)5 and d(G)5 d(C)5 DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional … L Gorb, A Pekh, A Nyporko, M Ilchenko, A Golius, T Zubatiuk, R Zubatyuk, ... The Journal of Physical Chemistry B 124 (42), 9343-9353, 2020 | 8 | 2020 |
| d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics L Gorb, TA Zubatiuk, R Zubatyuk, D Hovorun, J Leszczynski Journal of Molecular Modeling 23, 1-9, 2017 | 8 | 2017 |
| Improving semiempirical quantum mechanical methods with machine learning PO Dral, T Zubatiuk Quantum Chemistry in the Age of Machine Learning, 559-575, 2023 | 2 | 2023 |
| Modeling radical edge-site reactions of biochar in CO2/water solution under ultrasonic treatment T Zubatiuk, B Sajjadi, G Hill, D Leszczynska, WY Chen, J Leszczynski Chemical Physics Letters 689, 48-55, 2017 | 2 | 2017 |
| The structure of DNA fragments: quantum-chemical modelling L Gorb, OV Shishkin, T Zubatiuk BBA advances 3, 100082, 2023 | 1 | 2023 |
| How water affects mercury–halogen interaction in the atmosphere T Zubatiuk, G Hill, J Leszczynski Journal of molecular modeling 25, 1-9, 2019 | 1 | 2019 |
| Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings TA Zubatiuk, GV Palamarchuk, OV Shishkin, L Gorb, J Leszczynski Application of Computational Techniques in Pharmacy and Medicine, 137-180, 2014 | 1 | 2014 |
| Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference VV Ivanov, DI Lyakh, TA Klimenko, L Adamowicz Practical Aspects of Computational Chemistry I: An Overview of the Last Two …, 2012 | 1 | 2012 |
Jerzy LeszczynskiProfessor of Chemistry and President's Distinguished Fellow, Jackson State UniversityVerified email at icnanotox.org
