List of Publications

• Role of Hydroxyl Radical in the Degradation of ATO: DFT Study, Liudmyla Sviatenko, Leonid Gorb, Jerzy Leszczynski, J. Phys. Chem. A (2024). https://doi.org/10.1021/acs.jpca.4c05144

• Benchmark Investigation of SARS-CoV-2 Mutants’ Immune Escape with 2B04 Murine Antibody: A Step Towards Unraveling a Larger Picture, K. Kapusta, A. McGowan, S. Banerjee, J. Wang, W. Kolodziejczyk,  and J. Leszczynski, Curr. Issues Mol. Biol., 46(11), 12550-12573, (2024). https://doi.org/10.3390/cimb46110745 

• Effects of graphene reinforcement on morphology, thermophysical, and mechanical properties of polyvinyl alcohol and polyacrylamide in condensed phases, P. N. Samanta, D. Majumdar, J. Leszczynski, Comput. Theor. Chem. 1241, 114875, (2024). https://doi.org/10.1016/j.comptc.2024.114875 

• 5-Amino-1,2,4-triazol-3-one Degradation by Indirect Photolysis: A Density Functional Theory Study. Liudmyla K. Sviatenko, Leonid Gorb, Jerzy Leszczynski. J. Phys. Chem. A, 128, 6825–6833, (2024). https://doi.org/10.1021/acs.jpca.4c02298 

• Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations. Pabitra Narayan Samanta, Devashis Majumdar, Jerzy Leszczynski. Struct Chem 35, 1059–1073, (2024). https://doi.org/10.1007/s11224-024-02330-4

• Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study. Taylor A. Dorlus, Juganta K. Roy, and Jerzy Leszczynski. Molecules, 29, 1580 (2024). https://doi.org/10.3390/molecules29071580

• Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of trans-3,4-Dimethyl-1,2-dioxetane. Jian-Ge Zhou, Yinan Shu, Yuchen Wang, Jerzy Leszczynski, and Oleg Prezhdo. J. Phys. Chem. Lett., 15, 1846−1855, (2024). https://doi.org/10.1021/acs.jpclett.3c03578

• Degradation of NTO induced by superoxide and hydroperoxyl radicals: a comprehensive  DFT study. Liudmyla K. Sviatenko, Leonid Gorb, Jerzy Leszczynski. Phys. Chem. Chem. Phys., 26, 493, (2024). https://doi.org/10.1039/d3cp05603a

• Recent advances in chitosan‑based nanocomposites for dye removal: a review. M. Manubolu, K. Pathakoti, J. Leszczynski. Int. J. Environ. Sci. Technol. 21, 4685–4704 (2024). https://doi.org/10.1007/s13762-023-05337-2

• The System of Self-Consistent Models: The Case of Henry’s Law Constants. Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni , Emilio Benfenati , Danuta Leszczynska and Jerzy Leszczynski. Molecules, 28, 7231, (2023). https://doi.org/10.3390/molecules28207231

• Understanding the Formation of Complex Phases: The Case of FeSi2. Patrice E. A. Turchi, Volodymyr I. Ivashchenko, V. I. Shevchenko, Leonid Gorb, Jerzy Leszczynski and Aurélien Perron. Appl. Sci., 13, 12669, (2023). https://doi.org/10.3390/app132312669

• Stability and mechanical, thermodynamic and optical properties of WC polytypes and the TiC-WC solid solutions: A first-principles study. V.I. Ivashchenko, Ľubomír Čaplovič, V.I. Shevchenko, Leonid Gorb, Jerzy Leszczynski. Journal of Physics and Chemistry of Solids, 183, 111652, (2023). https://doi.org/10.1016/j.jpcs.2023.111652

• Ultrahigh Capacitive Energy Density in Stratified 2D Nanofiller-Based Polymer Dielectric Films. Maninderjeet Singh, Priyanka Das, Pabitra Narayan Samanta, Sumit Bera, Rukshan Thantirige, Brian Shook, Roushanak Nejat, Banarji Behera, Qiqi Zhang, Qilin Dai, Avijit Pramanik, Paresh Ray, Dharmaraj Raghavan, Jerzy Leszczynski, Alamgir Karim, Nihar R. Pradhan. ACS Nano, 17, 20, 20262–20272, (2023). https://doi.org/10.1021/acsnano.3c06249

• Role of Hydroxyl Radical in Degradation of NTO: DFT Study. Liudmyla K. Sviatenko, Leonid Gorb, Jerzy Leszczynski. J. Phys. Chem. A, 127, 41, 8584–8594, (2023). https://doi.org/10.1021/acs.jpca.3c04981

• Systemic approach in the study of the properties and pressure-induced structural transformations in TaN: First-principles molecular dynamics simulations. V.I. Ivashchenko, V.I. Shevchenko, Leonid Gorb, Jerzy Leszczynski. Computational Materials Science, 229, 112377, (2023). https://doi.org/10.1016/j.commatsci.2023.112377

• Serpentinization-Associated Mineral Catalysis of the Protometabolic Formose System. Arthur Omran, Asbell Gonzalez, Cesar Menor-Salvan, Michael Gaylor, Jing Wang, Jerzy Leszczynski and Tian Feng. Life, 13, 1297 (2023). https://doi.org/10.3390/life13061297

• Temperature- and pressure-induced structural transformations in NbN: A first-principles study. V.I. Ivashchenko, P.E.A. Turchi, N. Yu Pavlova, Leonid Gorb, Jerzy Leszczynski. Physica B: Condensed Matter, 663, 414998, (2023). https://doi.org/10.1016/j.physb.2023.414998

• Role of Molecular Singlet Oxygen in Photochemical Degradation of NTO: DFT Study. Liudmyla K. Sviatenko, Leonid Gorb, and Jerzy Leszczynski. J. Phys. Chem. A, 127 (12), 2688-2696 (2023). https://doi.org10.1021/acs.jpca.2c08225

• Co and Ni single sites on the (111)n surface of γ-Al2O3 – a periodic boundary DFT study. Jiande Gu, Jing Wang and Jerzy Leszczynski. Ind. Chem. Mater., 1, 117 (2023). https://doi.org/10.1039/d2im00039c

• Fused Double Donor Design With a Cross-Conjugated Dibenzosilin For Dye-Sensitized Solar Cells. Qing Yun Li, Ravinder Kaur, William E. Meador, Juganta K. Roy, Jerzy Leszczynski, and Jared H. Delcamp. ACS Omega, 8(32), 29234–29246, (2023). https://doi.org/10.1021/acsomega.3c02571

• The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds. Toropova, A.P., Toropov, A.A., Roncaglioni, A., Benfenati, E., Leszczynska , D., Leszczynski, J. J. Mol .Model., 29, 218 (2023). https://doi.org/10.1007/s00894-023-05632-2

• Synthesis and Characterization of Novel Thienothiadiazole-Based D-π-A-π-D Fluorophores as Potential NIR Imaging Agents. Sparks, N. E., Vijayan, S. M., Roy, J. K., Dorris, A., Lambert, E., Karunathilaka, D., Hammer, N. I., Leszczynski, J., Watkins, D. L. ACS Omega, 8(27), 24513-24523, (2023). https://doi.org/10.1021/acsomega.3c02602

• Investigating the Effects of Donors and Alkyne Spacer on the Properties of Donor-Acceptor-Donor Xanthene-Based Dyes Ishanka N. Rajapaksha, Jing Wang, Jerzy Leszczynski, Colleen N. Scott. Molecules, 28(13), 4929, (2023). https://doi.org/10.3390/molecules28134929

• Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach Andrey A. Toropov, Alla P. Toropova, Danuta Leszczynska, Jerzy Leszczynski. Nanomaterials, 13(12), 1852, (2023). https://doi.org/10.3390/nano13121852

• Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism. Samanta, P.N., Majumdar, D., Leszczynski, J.  J. Chem. Inf. Model., 63(11), 3404-3422, (2023). https://doi.org/10.1021/acs.jcim.3c00105

• CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida). Alla P. Toropova, Andrey A. Toropov, Alessandra Roncaglioni, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski. Arch. Environ. Contam. Toxicol., 84, 504–515, (2023). https://doi.org/10.1007/s00244-023-01001-5

• Enhanced perovskite solar cell performance via 2-amino-5-iodobenzoic acid passivation. Jian Xiong, Pabitra Narayan Samanta, Yifang Qi, Teresa Demeritte, Kira Williams, Jerzy Leszczynski, Qilin Dai. ACS Appl. Mater. Interfaces, (2022), 14, 4, 5414–5424. https://doi.org/10.1021/acsami.1c22454

• Comparative first-principles study of the (TiZrHfNbTa)B2 high entropy  solid solution and its constituent binary diborides. V.I. Ivashchenko, V.I. Shevchenko, L.A. Ivashchenko, Leonid Gorb, Jerzy Leszczynski. Computational Condensed Matter, 33, e00762, (2022). https://doi.org/10.1016/j.cocom.2022.e00762

• An effect of nitrogen incorporation on the structure and properties of amorphous SiC: First-principles molecular dynamics simulations. V.I. Ivashchenko, P.E.A. Turchi, R.V. Shevchenko, Leonid Gorb, Jerzy Leszczynski, A.O. Kozak. Thin Solid Films, 756, 139349 (2022). https://doi.org/10.1016/j.tsf.2022.139349

• Decomposition of 2,4,6-trinitrotoluene (TNT) and 5-nitro-2,4- dihydro-3H-1,2,4-triazol-3-one (NTO) by Fe13O13 nanoparticle: density functional theory study. Leonid Gorb, Mykola Ilchenko, Jerzy Leszczynski. Environmental Science and Pollution Research, 29, 68522–68531, (2022). https://doi.org/10.1007/s11356-022-20547-w

• Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study. V. Kumar, S. Kar, P. De, K. Roy & J. Leszczynski.  SAR and QSAR in Environmental Research, 33(5), 357-386, (2022). https://doi.org/10.1080/1062936X.2022.2055140

• A density functional theory study of the simplest adsorption forms of perfluorooctanoic and perfluorooctanesulphonic acids by graphene oxide and fluorinated graphene oxide. Leonid Gorb, Mykola Ilchenko & Jerzy Leszczynski. Molecular Physics, 120, e2053218, (2022), https://doi.org/10.1080/00268976.2022.2053218

• First-principles modeling of complexation of anticancer antibiotics with fullerene (C60) nanocage: Probing non-covalent interactions by vibrational and electronic spectroscopy. Richard Neal, Pabitra Narayan Samanta, Jerzy Leszczynski. Journal of Molecular Structure, 1255,  132449, (2022). https://doi.org/10.1016/j.molstruc.2022.132449

• Computational approaches in assessments of mixture toxicity. Supratik Kar and Jerzy Leszczynski. Current Opinion in Toxicology, 29, 31–35, (2022). https://doi.org/10.1016/j.cotox.2022.01.004

• Green Chemistry in the Synthesis of Pharmaceuticals. Supratik Kar, Hans Sanderson, Kunal Roy, Emilio Benfenati, and Jerzy Leszczynski. Chemical Reviews, 122(3), 3637-3710, (2022). https://doi.org/10.1021/acs.chemrev.1c00631

• SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model. Andrey A. Toropov, Alla P. Toropova, Aleksandar M. Veselinović, Danuta Leszczynska & Jerzy Leszczynski.  Journal of Biomolecular Structure and Dynamics, 40(2), 780-786, (2022). https://doi.org/10.1080/07391102.2020.1818627

• Amorphous AlB2, AlBC, and AlBN alloys: A first-principles study.V.I. Ivashchenko, P.E.A. Turchi, R.V. Shevchenko, Leonid Gorb, Jerzy Leszczynski. Journal of Non-Crystalline Solids, 577, 121315, (2022). https://doi.org/10.1016/j.jnoncrysol.2021.121315

• Stability and mechanical properties of molybdenum carbides and the Ti–Mo–C solid solutions: A first-principles study. V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko, L.A. Ivashchenko, Leonid Gorb, Jerzy Leszczynski. Materials Chemistry and Physics, 275, 125178, (2022). https://doi.org/10.1016/j.matchemphys.2021.125178

• NTO Degradation by Nitroreductase: A DFT Study. Liudmyla K. Sviatenko, Leonid Gorb, and Jerzy Leszczynski. J. Phys. Chem. B, 126, 32, 5991–6006, (2022). https://doi.org/10.1021/acs.jpcb.2c04153

• Photophysical Properties of Donor-Acceptor-π Bridge-Acceptor Sensitizers with a Naphthobisthiadiazole Auxiliary Acceptor: Toward Longer-Wavelength Access in Dye-Sensitized Solar Cells.  Juganta K. Roy, Ravinder Kaur, Andrew Daniel, Alexandra Baumann, Qing Li, Jared H. Delcamp, and Jerzy Leszczynski. J. Phys. Chem. C, 126, 29, 11875–11888, (2022). https://doi.org/10.1021/acs.jpcc.2c02117

• Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2. Borysenko, I.O., Okovytyy, S.I., Leszczynski, J. Struct. Chem., 33, 2115–2125, (2022). https://doi.org/10.1007/s11224-022-01979-z

• Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection. Priyanka De, Vinay Kumar, Supratik Kar, Kunal Roy, Jerzy Leszczynski. Struct. Chem.,  33, 1741–1753, (2022). https://doi.org/10.1007/s11224-022-01975-3

• In vitro and in silico study of mixtures cytotoxicity of metal oxide nanoparticles to Escherichia coli: a mechanistic approach. Supratik Kar, Kavitha Pathakoti, Danuta Leszczynska, Paul B. Tchounwou & Jerzy Leszczynski. Nanotoxicology, 16(5), 566–579, (2022). https://doi.org/10.1080/17435390.2022.2123750

• Enhanced Perovskite Solar Cell Performance via 2-Amino-5-iodobenzoic Acid Passivation. Jian Xiong, Pabitra Narayan Samanta, Yifang Qi, Teresa Demeritte, Kira Williams, Jerzy Leszczynski, Qilin Dai. ACS Appl. Mater. Interfaces, 14(4), 5414–5424, (2022). https://doi.org/10.1021/acsami.1c22454

• Metal halide perovskites for photocatalysis applications. Kuankuan Ren, Shizhong Yue,  Chunhe Li,  Zebo Fang, Khaled A. M. Gasem, Jerzy Leszczynski, Shengchun Qu, Zhijie Wang, Maohong Fan. J. Mater. Chem. A, 10, 407-429, (2022). https://doi.org/10.1039/D1TA09148D

• In Silico Tools and Software to Predict ADMET of New Drug Candidates. Kar S, Roy K, Leszczynski J. Methods Mol. Biol., 2425, 85-115, (2022). https://doi.org/10.1007/978-1-0716-1960-5_4

• Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction. Iryna O. Borysenko, Liudmyla K. Sviatenko, Sergiy I. Okovytyy, Jerzy Leszczynski. Structural Chemistry, (2021), 32, 581–589. https://doi.org/10.1007/s11224-020-01663-0

• Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling. Karina Kapusta, Supratik Kar, Jasmine T. Collins, Latasha M. Franklin, Wojciech Kolodziejczyk, Jerzy Leszczynski & Glake A. Hill. J. Biomol. Struct. Dyn., (2021), 39, 6810-6827. https://doi.org/10.1080/07391102.2020.1806930

• Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions. Alla P. Toropova, Andrey A. Toropov, Jerzy Leszczynski, Natalia Sizochenko. Environmental Toxicology and Pharmacology, (2021), 86, 103665. https://doi.org/10.1016/j.etap.2021.103665

• Preliminary Screening of COVID-19 Infection Employing Machine Learning Techniques From Simple Blood Profile. Anirudh Reddy Cingireddy, Robin Ghosh, Supratik Kar, Venkata Melapu, Sravanthi Joginipeli, Jerzy Leszczynski. International Journal of Quantitative Structure-Property Relationships, (2021). 6(3), 35-47. https://doi.org/10.4018/IJQSPR.2021070103

• Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study. Juganta K. Roy, Henry P. Pinto, Jerzy Leszczynski. Journal of Molecular Graphics and Modelling, (2021), 106, 107915. https://doi.org/10.1016/j.jmgm.2021.107915

• Z,E-Isomerism in a Series of Substituted Iminophosphonates: Quantum Chemical Research. Alexander B. Rozhenko, Andrey A. Kyrylchuk, Yuliia O. Lapinska, Yuliya V. Rassukana, Vladimir V. Trachevsky, Volodymyr V. Pirozhenko, Jerzy Leszczynski and Petro P. Onysko. Organics, (2021), 2(2), 84-97. https://doi.org/10.3390/org2020008

• Zeta potentials (ζ) of metal oxide nanoparticles: A meta-analysis of experimental data and a predictive neural networks modeling. Natalia Sizochenko, Alicja Mikolajczyk, Michael Syzochenko, Tomasz Puzyn, Jerzy Leszczynski. Nanoimpact, (2021), 22, 100317. https://doi.org/10.1016/j.impact.2021.100317

• Phase diagram, electronic, mechanical and thermodynamic properties of TiB2–ZrB2 solid solutions: A first-principles study. V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko, N.R. Mediukh, Leonid Gorb, Jerzy Leszczynski. Materials Chemistry and Physics, (2021), 263, 124340. https://doi.org/10.1016/j.matchemphys.2021.124340

• Theoretical DFT Study on the Mechanisms of CO/CO2 Conversion in Chemical Looping Catalyzed by Calcium Ferrite. Jing Wang, Jiande Gu, Asif Rony, Maohong Fan, Jerzy Leszczynski. J. Phys. Chem. A, (2021), 125, 37, 8159–8167. https://doi.org/10.1021/acs.jpca.1c04431

• A techno-economic analysis of solar catalytic chemical looping biomass refinery for sustainable production of high purity hydrogen. Baharak Sajjadi, Wei-Yin Chen, Maohong Fan, Asif Rony, Jennie Saxe, Jerzy Leszczynski, Tara K. Righetti. Energy Conversion and Management, (2021), 243, 114341. https://doi.org/10.1016/j.enconman.2021.114341

• Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells. Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski. Computers in Biology and Medicine, (2021), 136, 104720. https://doi.org/10.1016/j.compbiomed.2021.104720

• The kernel weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models. Agnieszka Gajewicz Skretna, Supratik Kar, Magdalena Piotrowska, Jerzy Leszczynski. Journal of Cheminformatics, (2021), 13, 9. https://doi.org/10.1186/s13321-021-00484-5

• Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In Vitro and In Silico studies. Supratik Kar, Kavitha Pathakoti, Paul B. Tchounwou, Danuta Leszczynska, Jerzy Leszczynski. Chemosphere, (2021), 264,  128428. https://doi.org/10.1016/j.chemosphere.2020.128428

• Systematic and detailed examination of NaYF4-Er-Yb-TiO2 photocatalytic activity under Vis–NIR irradiation: Experimental and theoretical analyses. Paweł Mazierski, Juganta K. Roy, Alicja Mikolajczyk, Ewelina Wyrzykowska, Tomasz Grzyb, Pablo Nicolas Arellano Caicedo, Zhishun Wei, Ewa Kowalska, Adriana Zaleska-Medynska, Joanna Nadolna. Applied Surface Science, (2021), 536, 147805. https://doi.org/10.1016/j.apsusc.2020.147805

• N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies. Kapusta, K., Sizochenko, N., Anderson, M. L. , Kolodziejczyk, W., Voronkov, E.O., Saloni, J., Leszczynski, J., Hill, G.A. J. Biomol. Struct. Dyn., (2021), 39(3), 867-880. https://doi.org/10.1080/07391102.2020.1719203

• Combined Experimental And Computational Approach To The Structure Of A New Nickel(Ii) Complex With Tridentate Schiff Base Ligand. Thakurta, S., Maiti, M., Butcher, R.J., J. Wang, J. Leszczynski.  J. Struct. Chem., (2021), 62, 938–946. https://doi.org/10.1134/S0022476621060135

• Single site Fe on the (110) surface of γ-Al2O3: insights from a DFT study including the periodic boundary approach. Jiande Gu, Jing Wang, Jerzy Leszczynski. Phys. Chem. Chem. Phys., (2021), 23, 7164-7177. https://doi.org/10.1039/D0CP05718E

• Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation. Sviatenko, L.K., Gorb, L., Leszczynska, D., Sergiy I. Okovytyy, Manoj K. Shukla , Jerzy Leszczynski. Struct. Chem., (2021), 32, 521–527. https://doi.org/10.1007/s11224-020-01710-w

• Another look at the structure of the (H2O)n•־ system: water anion vs. hydrated electron. Le Huyen, T., Van Duong, L., Majumdar, D., Jerzy Leszczynski, Minh Tho Nguyen. Struct. Chem., (2021), 32, 655–665. https://doi.org/10.1007/s11224-021-01749-3

• Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to. Probir Kumar Ojha, Supratik Kar, Jillella Gopala Krishna, Kunal Roy, Jerzy Leszczynski. Mol. Divers.,  (2021), 25, 625–659. https://doi.org/10.1007/s11030-020-10134-x

• First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination. Pabitra Narayan Samanta, D. Majumdar, Szczepan Roszak, and Jerzy Leszczynski. J. Phys. Chem. C, (2020), 124, 2817-2836. https://doi.org/10.1021/acs.jpcc.9b10616

• Negative thermal quenching of photoluminescence in a copper–organic framework emitter. Ting Wu, Shenlong Jiang, Pabitra Narayan Samanta,  Yangbin Xie, Jipeng Li, Xiaoling Wang,  Majumdar Devashis, Xiangwei Gu,  Yusong Wang, Wei Huang, Qun Zhang, Jerzy Leszczynski, and Dayu Wu. Chem. Commun., (2020), 56, 12057-12060. https://doi.org/10.1039/d0cc04788k

• Evaluating Donor Effects in Isoindigo-Based Small Molecular Fluorophores. Sajith M. Vijayan, Nicholas Sparks, Juganta K. Roy, Cameron Smith, Christopher Tate, Nathan I. Hammer, Jerzy Leszczynski, and Davita L. Watkins. The Journal of Physical Chemistry A, (2020), 124(51). 10777-10786. https://doi.org/10.1021/acs.jpca.0c07796

• 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 Theory Study. Leonid Gorb, Anatolii Pekh, Alexey Nyporko, Mykola Ilchenko, Anastasiia Golius, Tetiana Zubatiuk,Roman Zubatyuk, Igor Dubey, Dmytro M. Hovorun, and Jerzy Leszczynski. J. Phys. Chem. B, (2020), 124(42), 9343-9353. https://doi.org/10.1021/acs.jpcb.0c06154

• Revealing the Photophysical Mechanism of N,N′-Diphenyl-aniline Based Sensitizers with the D–D−π–A Framework: Theoretical Insights. Juganta K. Roy, Supratik Kar, and Jerzy Leszczynski. ACS Sustainable Chem. Eng., (2020), 8(35), 13328–13341. https://doi.org/10.1021/acssuschemeng.0c04061

• A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum. Leonid Gorb, Mykola Ilchenko, Jerzy Leszczynski. Journal of Molecular Modeling, (2020), 26, 183. https://doi.org/10.1007/s00894-020-04447-9

• First-principles investigations of the pressure-induced phase transformations and properties of crystalline and amorphous AlN. V. I. Ivashchenko, P. E. A. Turchi, R. V. Shevchenko, Leonid Gorb, and Jerzy Leszczynski. Phys. Rev. Materials, (2020), 4, 113605. https://doi.org/10.1103/PhysRevMaterials.4.113605

• Single Fe Site on the Surface of γ-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach. J. Gu, Jing Wang, J. Leszczynski. J. Phys. Chem. C, (2020), 124, 20931-20941. https://doi.org/10.1021/acs.jpcc.0c05401

• How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases? Alla P.Toropova, Andrey A.Toropov, Danuta Leszczynska, Jerzy Leszczynski. Toxicology and Applied Pharmacology, (2020), 408, 115276. https://doi.org/10.1016/j.taap.2020.115276

• Unveiling the critical role of p-d hybridization interaction in M13-nGan clusters on CO2 adsorption. Qingli Tang, Feng Shi, Kan Li, Wenchao Ji, Jerzy Leszczynski, Armistead G. Russell, Eric G. Eddings, Zhemin Shen, Maohong Fan. Fuel, (2020), 280, 118446. https://doi.org/10.1016/j.fuel.2020.118446

• Open access in silico tools to predict the ADMET profiling of drug candidates, Expert Opinion on Drug Discovery. Supratik Kar & Jerzy Leszczynski. Expert Opin. Drug Discov., (2020), 15, 1473-1487. https://doi.org/10.1080/17460441.2020.1798926

• Advancement of predictive modeling of zeta potentials (ζ) in metal oxide nanoparticles with correlation intensity index (CII). Andrey A. Toropov, Natalia Sizochenko, Alla P. Toropova, Danuta Leszczynska, Jerzy Leszczynski. J. Mol. Liq., (2020), 317, 113929. https://doi.org/10.1016/j.molliq.2020.113929

• From Animal to Human: Interspecies Analysis Provides a Novel Way of Ascertaining and Fighting COVID-19. Supratik Kar1 and Jerzy Leszczynski. The Innovation, (2020), 1(2),  100021. https://doi.org/10.1016/j.xinn.2020.100021

• Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species. Supratik Kar, Jerzy Leszczynski. Sci. Total Environ., (2020), 738, 139858. https://doi.org/10.1016/j.scitotenv.2020.139858

• Relative order of acidity among hydroxyl groups of oxyluciferin and emission light colors in aqueous solution. Jian-Ge Zhou, Shan Yang, Zhen-Yan Deng, Jerzy Leszczynski. J. Photoch. Photobio. A, (2020), 397, 112504. https://doi.org/10.1016/j.jphotochem.2020.112504

• Chemometric Modeling of the Ecotoxicity of Industrial Chemicals to an Avian Species Anas Platyrhynchos. Shinjita Ghosh, Supratik Kar, Jerzy Leszczynski. International Journal of Quantitative Structure-Property Relationships, (2020), 5(2), 1-16. https://doi.org/10.4018/IJQSPR.2020040101

• Chemometric modeling of power conversion efficiency of organic dyes in dye sensitized solar cells for the future renewable energy. Jillella Gopala Krishna, Probir Kumar Ojha, Supratik Kar, Kunal Roy, Jerzy Leszczynski. Nano Energy, (2020), 70,104537. https://doi.org/10.1016/j.nanoen.2020.104537

• The index of ideality of correlation: models of the flash points of ternary mixtures. Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynskab and Jerzy Leszczynski. New J. Chem., (2020), 44, 4858. https://doi.org/10.1039/d0nj00121j

• Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches. Supratik Kar, Hans Sanderson, Kunal Roy, Emilio Benfenati and Jerzy Leszczynski. Green Chem., (2020), 22, 1458. https://doi.org/10.1039/c9gc03265g

• NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment. Antreas Afantitis, Georgia Melagraki, Panagiotis Isigonis, Andreas Tsoumanis, Dimitra Danai Varsou, Eugenia Valsami-Jones, Anastasios Papadiamantis, Laura-Jayne A. Ellis, Haralambos Sarimveis, Philip Doganis, Pantelis Karatzas, Periklis Tsiros, Irene Liampa, Vladimir Lobaskin, Dario Greco, Angela Serra, Pia Anneli Sofia Kinaret, Laura Aliisa Saarimäki, Roland Grafström, Pekka Kohonen, Penny Nymark, Egon Willighagen, Tomasz Puzyn, Anna Rybinska-Fryca, Alexander Lyubartsev, Keld Alstrup Jensen, Jan Gerit Brandenburg, Stephen Lofts, Claus Svendsen, Samuel Harrison, Dieter Maier, Kaido Tamm, Jaak Jänes, Lauri Sikk, Maria Dusinska, Eleonora Longhin, Elise Rundén-Pran, Espen Mariussen, Naouale El Yamani, Wolfgang Unger, Jörg Radnik, Alexander Tropsha, Yoram Cohen, Jerzy Leszczynski, Christine Ogilvie Hendren, Mark Wiesner, David Winkler, Noriyuki Suzuki, Tae Hyun Yoon, Jang-Sik Choi, Natasha Sanabria, Mary Gulumian, Iseult Lynch. Computational and Structural Biotechnology Journal, (2020), 18, 583–602. https://doi.org/https://doi.org/10.1016/j.csbj.2020.02.023

• Cleft-Induced Ditopic Binding of Spherical Halides with a Hexaurea Receptor. Bobby Portis, Ali Mirchi, Mohammad H. Hasan, Maryam Emami Khansari, Corey R. Johnson, Jerzy Leszczynski, Ritesh Tandon, Md. Alamgir Hossain. Chemistry Select, (2020),  5(4), 1401-1409. https://doi.org/10.1002/slct.201903950