List of Publications

• Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors. Pabitra Narayan Samanta, Supratik Kar, Jerzy Leszczynski. Current Pharmaceutical Design, (2019), 25, 750-773. https://doi.org/10.2174/1381612825666190304123545

• Theoretical Study of Formate, Tartrate, Tartronate and Glycolate Production from 6-Carbon Trioxylate Intermediate in the Citric Acid Cycle. Mehedi Khan, Supratik Kar, Jing Wang, Jerzy Leszczynski.  Journal of Molecular Modeling, (2019), 25, 347. https://doi.org/10.1007/s00894-019-4240-z

• Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques. Natalia Sizochenko, Michael Syzochenko, Natalja Fjodorova, Bakhtiyor Rasulev, Jerzy Leszczynski. Ecotox. Environ. Safe., (2019), 185, 109733. https://doi.org/10.1016/j.ecoenv.2019.109733

• Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces. Juganta K. Roy, Erick S. Vasquez,  Henry P. Pinto, Swati Kumari, Keisha B. Walters, and Jerzy Leszczynski. Phys. Chem. Chem. Phys., (2019), Advance article. https://doi.org/10.1039/c9cp03613j

• Chemical activation of biochar for energy and environmental applications: a comprehensive review. Baharak Sajjadi, Tetiana Zubatiuk, Danuta Leszczynska, Jerzy Leszczynski and Wei Yin Chen. Rev. Chem. Eng. (2019), 35(7), 777–815. https://doi.org/10.1515/revce-2018-0003

• Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network. Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev. Sci. Adv., (2019), 5(8), eaav6490. https://doi.org/10.1126/sciadv.aav6490

• Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation. Liudmyla K. Sviatenko, Leonid Gorb, Danuta Leszczynska, Sergiy I. Okovytyy, Manoj K. Shukla, and Jerzy Leszczynski. J. Phys. Chem. A, (2019), 123, 35, 7597–7608. https://doi.org/10.1021/acs.jpca.9b01772

• Phase diagrams and mechanical properties of TiC-SiC solid solutions from first-principles. N.R.Mediukha, V.I. Ivashchenko, P.E.A. Turchi, V.I.Shevchenko, Jerzy Leszczynski, Leonid Gorb. Calphad, (2019), 66, 101643. https://doi.org/10.1016/j.calphad.2019.101643

• Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells. Roy, J. K., Kar, S., Leszczynski, J. Materials (Basel),  (2019), 12(14), E2282. https://doi.org/10.3390/ma12142282

• A first-principles study of the stability and mechanicalproperties of ternary transition metal carbide alloys, V. I. Ivashchenko,P. E. A. Turchi,N. R. Medukh, V. I. Shevchenko, Leonid Gorb, and Jerzy Leszczynski. J. Appl. Phys, (2019), 125, https://doi.org/10.1063/1.5096646

• In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line, Gary Hoover, Supratik Kar, Samuel Guffey, Jerzy Leszczynski, and Maria S. Sepúlveda. Chemosphere, (2019), 233, 25-33. https://doi.org/10.1016/j.chemosphere.2019.05.065

• Ideal correlations” for biological activity of peptides, Andrey A. Toropova, Alla P. Toropova, Danuta Leszczynska, and Jerzy Leszczynski. BioSystems (2019), 181, 51-57.  https://doi.org/10.1016/j.biosystems.2019.04.008

• Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures,  Supratik Kar and Jerzy Leszczynski. Toxins, (2019), 7, 15. https://doi.org/10.3390/toxics7010015

• Electronic Structure and Optical Properties of Designed PhotoEfficient Indoline-Based Dye-Sensitizers with D-A-π-A Framework. Juganta K. Roy, Supratik Kar, and Jerzy Leszczynski. J. Phys. Chem. C, (2019), 123, 3309-3320. https://doi.org/10.1080/07391102.2018.1462731

• Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential. Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinović, Jovana B. Veselinović, Danuta Leszczynska, Jerzy Leszczynski. Molecular and Cellular Biochemistry (2019). 452, 133–140. https://doi.org/10.1007/s11010-018-3419-4

• Is clay-polycation adsorbent future of the greener society? In silico modeling approach with comprehensive virtual screening. Supratik Kar, Shinjita Ghosh, Jerzy Leszczynski. Chemosphere, (2019). 220, 1108-1117. https://doi.org/10.1016/j.chemosphere.2018.12.215

• Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique. Alla P. Toropova1, Andrey A. Toropov, Emilio Benfenati, Danuta Leszczynska, and Jerzy Leszczynski. Anti-Cancer Agent in Medicinal Chemistry, (2019), 19, 148-153. https://doi.org/10.2174/1871520618666181025122318

• Combining Features of Metal Oxide Nanoparticles: Nano-QSAR for Cytotoxicity. Victor E. Kuz’min, Liudmila N Ognichenko, Natalia Sizochenko, Valery A. Chapkin, Sergii I. Stelmakh, Angela O. Shyrykalova, Jerzy Leszczynski. International Journal of Quantitative Structure-Property Relationships, (2019), 4(1), 28–40. https://doi.org/10.4018/IJQSPR.2019010103

• Predicting Thermal Conductivity Enhancement of Al2O3/Water and CuO/Water Nanofluids Using Quantitative Structure-Property Relationship Approach. Natalia Sizochenko, Supratik Kar, Michael Syzochenko, Jerzy Leszczynski. International Journal of Quantitative Structure-Property Relationships (IJQSPR), (2019). 4(1), 18–27. https://doi.org/10.4018/IJQSPR.2019010102

• QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach. Jephthe Jean, Supratik Kar, Jerzy Leszczynski. Environ. Int., (2018), 121(2), 1193-1203. https://doi.org/10.1016/j.envint.2018.10.037

• Second generation periodic table-based descriptors to encode toxicity of metal oxide nanoparticles to multiple species: QSTR modeling for exploration of toxicity mechanisms. Priyanka De, Supratik Kar,  Kunal Roy,  and Jerzy Leszczynski. Environ. Sci.: Nano, (2018), 5, 2742.  https://doi.org/10.1039/c8en00809d

• The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers. Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski. Journal of Polymer Research, (2018), 25, 221. https://doi.org/10.1007/s10965-018-1618-z

• Reply to the comment on “Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models” by D. A. Tasi, J. Csontos, B. Nagy, Z. Kónya and G. Tasi, Nanoscale, 2018, 10, C8NR02377H. Natalia Sizochenko, Agnieszka Gajewicz,  Jerzy Leszczynski, Tomasz Puzyn. Nanoscale, (2018), 10(44). 20867-20868. https://doi.org/10.1039/c8nr07975g

• Light-dependent isomeric effects of polycyclic aromatic hydrocarbons on the predication of DNA cleavage factor efficiency. Shawnta D. Woods,Wojciech Kolodziejczyk, Karina Kapusta, Jerzy Leszczynski, Glake A. Hill. Structural Chemistry, (2018), 29, 1697–1707. https://doi.org/10.1007/s11224-018-1196-z

• Catalytic abiotic synthesis of uracil from cysteine and urea: Theoretical studies. Ali Mirchi, Natalia Sizochenko, Jing Wang, Jerzy Leszczynski. Chemical Physics Letters, (2018), 710, 16–25. https://doi.org/10.1016/j.cplett.2018.08.057

• Insight into mechanism of iron-oxides reduction in atmospheres of CH4 and CO. Tetiana Zubatiuk, Glake Hill, Danuta Leszczynska, Maohong Fan, Asif H. Rony,  Jerzy Leszczynski. Chemical Physics Letters, (2018), 706, 708-714. https://doi.org/10.1016/j.cplett.2018.07.027

• Insight into the optoelectronic properties of designed solar cells efcient tetrahydroquinoline dyesensitizers on TiO2(101) surface: first principles approach. Juganta K. Roy , Supratik Kar & Jerzy Leszczynski. Scientific Reports, (2018), 8. 10997. https://doi.org/10.1038/s41598-018-29368-9

• Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach. Supratik Kar, Shinjita Ghosh, Jerzy Leszczynski. Chemosphere, (2018), 210, 588-596. https://doi.org/10.1016/j.chemosphere.2018.07.051

• Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski. BioSystems, (2018), 169–170,  5–12. https://doi.org/10.1016/j.biosystems.2018.05.003

• Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties. Golbamaki A, Golbamaki N, Sizochenko N, Rasulev B, Leszczynski J, Benfenati E. Nanotoxicology, (2018), 1--17. https://doi.org/10.1080/17435390.2018.1478999.

• High-temperature thermoelectric transport behavior of the Al/c-Al2O3 interface: impact of electron and phonon scattering at nanoscale metal–ceramic contacts. Pabitra Narayan Samanta and Jerzy Leszczynski. Phys.Chem.Chem.Phys., (2018), 20, 14513. https://doi.org/10.1039/c8cp01374h

• Ultrasound Cavitation Intensified Amine Functionalization: A Feasible Strategy for Enhancing CO2 Capture Capacity of Biochar. Riya  Chatterjee, Baharak Sajjadi, Daniell  L. Mattern, Wei Yin  Chen, Tetiana  Zubatiuk, Danuta  Leszczynska, Jerzy  Leszczynski, Nosa O. Egiebor, Nathan  Hammer. Fuel (2018), 225, 287–298. https://doi.org/10.1016/j.fuel.2018.03.145

• Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition. Anju C.P., Sunitha Subhramanian, Natalia Sizochenko, Anu R. Melge, Jerzy Leszczynski, C. Gopi Mohan. Journal of Biomolecular Structure and Dynamics, (2018). https://doi.org/10.1080/07391102.2018.1462731

• Towards the Development of Global Nano-Quantitative Structure–Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles. Andrey A. Toropov, Natalia Sizochenko, Alla P. Toropova, and Jerzy Leszczynski. Nanomaterials, (2018), 8, 243. https://doi.org/10.3390/nano8040243

• Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach. Ali Mirchi, Natalia Sizochenko, Jerzy Leszczynski. J. Struct. Chem., (2018). https://doi.org/10.1007/s11224-018-1100-x

• Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies. Mehedi H. Khan, Danuta Leszczynska, D. Majumdar, Szczepan Roszak, and Jerzy Leszczynski. ACS Omega, (2018), 3, 2773−2785. https://doi.org/10.1021/acsomega.7b01912

• Structure and Energetics of (111) Surface of γ Al2O3: Insights from DFT Including Periodic Boundary Approach. Jiande Gu, Jing Wang, and Jerzy Leszczynski. ACS Omega, (2018), 3, 1881−1888. https://doi.org/10.1021/acsomega.7b01921

• QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors. Karina Kapusta, Natalia Sizochenko, Sedat Karabulut, Sergiy Okovytyy, Eugene Voronkov, and Jerzy Leszczynski. Journal of Molecular Modeling, (2018), 24, 59. https://doi.org/10.1007/s00894-018-3593-z

• Electronic, thermodynamics and mechanical properties of LaB6 from first-principles. V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko, N.R. Medukh, Jerzy Leszczynski, Leonid Gorb. Physica B: Condensed Matter (2018), 531, 216–222. https://doi.org/10.1016/j.physb.2017.12.044

• Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations. Anastasiia Golius, Leonid Gorb, Olexander Isayev & Jerzy Leszczynski. Journal of Biomolecular Structure and Dynamics, (2018). https://doi.org/10.1080/07391102.2018.1424037

• How the Toxicity of Nanomaterials Towards Different Species Could be Simultaneously Evaluated: A Novel Multi-Nano-Read-Across Approach. Natalia Sizochenko, Alicja Mikolajczyk, Karolina Jagiello, Tomasz Puzyn, Jerzy Leszczynski and Bakhtiyor Rasulev. Nanoscale, (2018), 10(2), 582-591. https://doi.org/10.1039/c7nr05618d

• Structure and Redox Properties Of Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) Adsorbed on a Silica Surface. A DFT M05 Computational Study. Liudmyla K. Sviatenko, Leonid Gorb, Sergiy I. Okovytyy,  Jerzy Leszczynski.  Bulletin of Dnipropetrovsk University. Series Chemistry (2017), 25(1), 1–8. https://doi.org/10.15421/081701

• Exploiting a Single Intramolecular Conformational Switching Ni-TPP Molecule to Probe Charge Transfer Dynamics at the Nanoscale on Bare Si(100)-2x1. Hatem Labidi, Henry P. Pinto, Jerzy Leszczynski and Damien Riedel.  Phys.Chem.Chem.Phys., (2017), 19, 28982–28992.  https://doi.org/10.1039/c7cp05906j

• Modeling Radical Edge-Site Reactions of Biochar in CO2/water Solution Under Ultrasonic Treatment. Tetiana Zubatiuk, Baharak Sajjadi, Glake Hill, Danuta Leszczynska, Wei-Yin Chen, Jerzy Leszczynski. Chemical Physics Letters, (2017), 689, 48–55. https://doi.org/10.1016/j.cplett.2017.09.058

• Binding of Alkali Metal Ions with 1,3,5-Tri(phenyl)benzene and 1,3,5-Tri(naphthyl)benzene:  The Effect of Phenyl and Naphthyl Ring Substitution on Cation- π Ring Interactions Revealed by DFT Study, Ali Mirchi, Natalia Sizochenko, Tandabany Dinadayalane, and Jerzy Leszczynski. J. Phys. Chem. A, (2017), 121 (46), 8927–8938. https://doi.org/10.1021/acs.jpca.7b08725

• Evaluating the Toxicity of TiO2-based Nanoparticles to Chinese Hamster Ovary Cells and Escherichia Coli: A Complementary Experimental and Computational Approach. Alicja Mikolajczyk, Natalia Sizochenko, Ewa Mulkiewicz, Anna Malankowska, Michal Nischk, Przemyslaw Jurczak, Seishiro Hirano, Grzegorz Nowaczyk, Adriana Zaleska-Medynska, Jerzy Leszczynski, Agnieszka Gajewicz, and Tomasz Puzyn. Beilstein J. Nanotechnol., (2017), 8, 2171–2180. https://doi.org/10.3762/bjnano.8.216

• Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms. Natalia Sizochenko, Danuta Leszczynska, and Jerzy Leszczynski. Nanomaterials, (2017), 7, 330-340. https://doi.org/10.3390/nano7100330

• CompNanoTox2015: Novel Perspectives from a European Conference on Computational Nanotoxicology on Predictive Nanotoxicology. Miguel A. Bañares, Andrea Haase, Lang Tran, Vladimir Lobaskin, Günter Oberdörster, Robert Rallo, Jerzy Leszczynski, Peter Hoet, Rafi Korenstein, Barry Hardy, Tomasz Puzyn. Nanotoxicology, (2017), 11(7), 839-845. https://doi.org/10.1080/17435390.2017.1371351

• Copper Crystallization from Aqueous Solution: Initiation and Evolution of the Polynuclear Clusters. Viktor Vargaljuk, Sergiy Okovytyy, Volodymyr Polonskyy, Olga Kramska, Anatoly Shchukin, Jerzy Leszczynski. J. Clust. Sci., (2017), 28(5), 2517-2528.   https://doi.org/ 10.1007/s10876-017-1239-4

• A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds. A. Gooch, N. Sizochenko, L. Sviatenko, L. Gorb, J. Leszczynski. SAR and QSAR in Environmental Research, (2017), 28(2), 133-150. https://doi.org/10.1080/1062936X.2017.1286687

• Drug-Nanoparticle Composites: A Predictive Model for Mass Loading. Natalia Sizochenko and Jerzy Leszczynski. Journal of Nanotoxicology and Nanomedicine, (2017), 2(1), 1-10. https://doi.org/10.4018/JNN.2017010101

• 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. Leonid Gorb, Tatiana A. Zubatiuk, Roman Zubatyuk, Dmytro Hovorun, and Jerzy Leszczynski. J. Mol. Model., (2017), 23, 289. https://doi.org/ 10.1007/s00894-017-3449-y

• An Ideal C3 Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by m Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors. Bobby Portis, Ali Mirchi, Maryam Emami Khansari, Avijit Pramanik, Corey R. Johnson, Douglas R. Powell, Jerzy Leszczynski, and Md. Alamgir Hossain. ACS Omega, (2017), 2, 5840−5849. https://doi.org/10.1021/acsomega.7b01115

• Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents. Lyudvig S. Petrosyan, Supratik Kar, Jerzy Leszczynski, Bakhtiyor Rasulev. Journal of Nanotoxicology and Nanomedicine, (2017), 2(1), 28-43. https://doi.org/10.4018/JNN.2017010103

• Understanding the Influence of Low-Frequency Vibrations on the Hydrogen Bonds of Acetic Acid and Acetamide Dimers. Christopher Copeland, Omkaran Menon, D. Majumdar, Szczepan Roszak and Jerzy Leszczynski. Phys.Chem.Chem.Phys., (2017), 19, 24866-24878. https://doi.org/10.1039/c7cp04224h

• A comprehensive test of computational approaches for evaluation of cyclodextrin complexes. Self-inclusion in Monosubstituted β-cyclodextrins-A Case Study. Oleg Lukin, Grygoriy Dolgonos, Jerzy Leszczynski. Tetrahedron, (2017), 73, 5302—5306. http://dx.doi.org/10.1016/j.tet.2017.07.030

• Another Look at Structure of Gold Clusters Aun from Perspective of Phenomenological Shell Model. Pham Vu Nhat, Nguyen Thanh Si, Jerzy Leszczynski,  Minh Tho Nguyen. Chemical Physics, (2017), 493, 140–148. https://doi.org/10.1016/j.chemphys.2017.06.009

• Inhibitors or Toxins? Large Library Target-Specific Screening of Fullerene-Based Nanoparticles for Drug Design Purpose. Lucky Ahmed,  Bakhtiyor Rasulev, Supratik Kar,  Paweł Krupa, Magdalena A. Mozolewska, and Jerzy Leszczynski. Nanoscale (2017), 9, 10263–10276. https://doi.org/10.1039/c7nr00770a

• In silico Designing of Power Conversion Efficient Organic Lead Dyes for Solar Cells using Today’s Innovative Approaches to Assure Renewable Energy for Future. S. Kar, J. K. Roy, J Leszczynski, npj Computational Materials, (2017), 3(1), 22. https://doi.org/ 10.1038/s41524-017-0025-z

• In silico Modeling of Functionalized Graphene Oxide-Metal Cluster Conjugates as Raman Probe: Raman Activity of Pyridine. Dewei Chen, Christopher Copeland, D. Majumdar, Szczepan Roszak, Jerzy Leszczynski. Struct. Chem. (2017), 28, 379–389. https://doi.org/ 10.1007/s11224-016-0904-9

• Endocrine-disrupting Activity of Per- and Polyfluoroalkyl Substances: Exploring Combined Approaches of Ligand and Structure Based Modeling. Supratik Kar, Maria S. Sepúlveda, Kunal Roy, Jerzy Leszczynski. Chemosphere, (2017), 184, 514-523. https://doi.org/10.1016/j.chemosphere.2017.06.024

• Addressing a Bottleneck for Regulation of Nanomaterials: Quantitative Read-Across (Nano-QRA) Algorithm for Cases when Only Limited Data is Available. Gajewicz A., Jagiello K., Cronin M., Leszczynski J., Puzyn T. Environ. Sci. Nano, (2017), 4, 346-358. https://doi.org/10.1039/C6EN00399K

• Novel Imprinted Polymer for the Preconcentration of Cadmium with Determination by Inductively Coupled Plasma Mass Spectrometry.” Vedat Yilmaz, Hayriye Yilmaz, Zikri Arslan & Jerzy Leszczynski. Anal. Lett., (2017), 50(3), 482-499. https://doi.org/10.1080/00032719.2016.1182544

• In vivo Toxicity of Nitroaromatics: A Comprehensive QSAR Study. Aminah Gooch, Natalia Sizochenko, Bakhtiyor Rasulev, Leonid Gorb, Jerzy Leszczynski. Environ. Toxicol. Chem., (2017), 36(8), 2227-2233. https://doi.org/10.1002/etc.3761

• On Structure and Stability of Pyrimidine Ylidenes and their Homologues, Andrey A. Kirilchuk, Alexander B. Rozhenko, Jerzy Leszczynski.  Comp. Theor. Chem., (2017), 1103, 83–91. https://doi.org/10.1016/j.comptc.2017.01.024

• Predicting Physical Properties of Nanofluids by Computational Modeling. Natalia Sizochenko, Michael Syzochenko, Agnieszka Gajewicz, Jerzy Leszczynski, and Tomasz Puzyn. J. Phys. Chem. C, (2017), 121(3), 1910−1917. https://doi.org/10.1021/acs.jpcc.6b08850

• Chlorophenol Sorption on Multi-Walled Carbon Nanotubes: DFT Modeling and Structure–Property Relationship Analysis. Marquita Watkins, Natalia Sizochenko, Quentarius Moore, Marek Golebiowski, Danuta Leszczynska, Jerzy Leszczynski. J. Mol. Model. (2017), 23, 39. https://doi.org/ 10.1007/s00894-016-3204-9

• Geometry Optimization of Steroid Sulfatase Inhibitors -the Influence on the Free Binding Energy with STS. Karolina Jagiello, Anita Sosnowska, Supratik Kar, Sebastian Demkowicz, Mateusz Daśko, Jerzy Leszczynski, Janusz Rachon, Tomasz Puzyn. Struct. Chem. (2017), 28(4), 1017-1032.  https://doi.org/ 10.1007/s11224-016-0903-x

• Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective. Supratik Kar and Jerzy Leszczynski. Current Drug Metabolism, (2017), 18(12), 1106 – 1122. https://doi.org/10.2174/1389200218666170607102104

• In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X Investigation. L. K. Sviatenko, L. Gorb, D. Leszczynska, S. I. Okovytyy, M. K. Shukla and J. Leszczynski. Environ. Sci.: Processes Impacts, (2017), 19, 388–394. https://doi.org/10.1039/C6EM00565A

• Quantitative Structure-Property Relationship Model Leading to Virtual Screening of Fullerene Derivatives: Exploring Structural Attributes Critical for Photoconversion Efficiency of Polymer Solar Cell Acceptors.  Supratik Kar, Natalia Sizochenko, Lucky Ahmed, Victor S. Batista, Jerzy Leszczynski.  Nano Energy, (2016), 26, 677–691. http://dx.doi.org/10.1016/j.nanoen.2016.06.011

• A Comprehensive Computational Analysis of Cathinone and its Metabolites using Quantum Mechanical Approaches and Docking Studies. Wojciech Kolodziejczyk, Supratik Kar,  Glake A. Hill, Jerzy Leszczynski. Struct. Chem., (2016), 27(4), 1291–1302. https://doi.org/10.1007/s11224-016-0779-9

• Monte Carlo–Based Quantitative Structure–Activity Relationship Models for Toxicity of Organic Chemicals To Daphnia Magna. Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinovic, Jovana B. Veselinovic, Danuta Leszczynska, And Jerzy Leszczynski. Environ. Toxicol. Chem., (2016), 35(11). 2691-2697.  https://doi.org/10.1002/etc.3466

• Causation or Only Correlation? Application of Causal Inference Graphs for Evaluating Causality in Nano-QSAR Models. Natalia Sizochenko, Agnieszka Gajewicz, Jerzy Leszczynski, and Tomasz Puzyn.  Nanoscale, (2016), 8, 7203. https://doi.org/10.1039/c5nr08279j

• Review of Current and Emerging Approaches for Quantitative Nanostructure-Activity Relationship Modeling: The Case of Inorganic Nanoparticles. N. Sizochenko, J. Leszczynski. J. Nanotox. Nanomed. (JNN), (2016), 1(1), 1-16. https://doi.org/10.4018/JNN.2016010101

• Electron Interaction with a DNA Duplex: dCpdC:dGpdG†. Jiande Gu, Jing Wang, and Jerzy Leszczynski. Phys. Chem. Chem. Phys., (2016), 18, 13657. https://doi.org/10.1039/c6cp01408a

• Application of Ligand- and Receptor-Based Approaches for Prediction of the HIV-RT Inhibitory Activity of Fullerene Derivatives. Hayriye Yilmaz , Lucky Ahmed, Bakhtiyor Rasulev, Jerzy Leszczynski. J.  Nanopart.  Res., (2016), 18, 123. https://doi.org/ 10.1007/s11051-016-3429-7

• Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes. Toropova, A.P., Toropov, A.A., Rallo, R., Leszczynska, D., and Leszczynski, J. Int. J. Environ. Res., (2016), 10(1), 59-64. https://doi.org/10.22059/ijer.2016.56888

• Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor. Jing Wang, Jiande Gu, Md. Alamgir Hossain, and Jerzy Leszczynski. Crystals, (2016), 6, 31. https://doi.org/10.33901cryst6030031

• Introduction of Simplex-Informational Descriptors for QSPR Analysis of Fullerene Derivatives. Natalia Sizochenko, Victor Kuz’min, Liudmila Ognichenko, Jerzy Leszczynski.  J. Math. Chem., (2016), 54, 698–706. https://doi.org/10.1007/s10910-015-0581-8

• Can Toxicity for Different Species be Correlated?: The Concept and Emerging Applications of Interspecies Quantitative Structure-Toxicity Relationship (i-QSTR) Modeling. Supratik Kar, Rudra Narayan Das, Kunal Roy, and Jerzy Leszczynski. International Journal of Quantitative Structure-Property Relationships, (2016), 1(2), 23-51. https://doi.org/10.4018/IJQSPR.2016070102

• Extrapolating between Toxicity End Points of Metal Oxide Nanoparticles: Predicting Toxicity to Escherichia Coli and Human Keratinocytecellline (HaCaT) with Nano-QTTR. Supratik Kar, Agnieszka Gajewicz , Kunal Roy, Jerzy Leszczynski, Tomasz Puzyn. Ecotoxicology and Environmental Safety, (2016), 126, 238–244. https://doi.org/10.1016/j.ecoenv.2015.12.033

• Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a Soil Organic Matter. A DFT M05 Computational Study. Liudmyla K. Sviatenko, Leonid Gorb, Manoj K. Shukla, Jennifer M. Seiter, Danuta Leszczynska, Jerzy Leszczynski. Chemosphere, (2016), 148, 294–299. https://doi.org/10.1016/j.chemosphere.2016.01.011

• Experimental and Computational Study of Membrane Affinity for Selected Energetic Compounds. Anastasiia Golius , Leonid Gorb, Andrea Michalkova Scott, Frances C. Hill , Manoj Shukla , A. Benjamin Goins, David R. Johnson, Jerzy Leszczynski. Chemosphere, (2016), 148, 322–327. https://doi.org/10.1016/j.chemosphere.2016.01.010

• Estimation of Melting Points of Large Set of Persistent Organic Pollutants Utilizing QSPR Approach. Marquita Watkins,  Natalia Sizochenko, Bakhtiyor Rasulev, Jerzy Leszczynski.  Journal of Molecular Modeling, (2016), 22(3), 55. https://doi.org/10.1007/s00894-016-2917-0

• Aromaticity and Conformational Flexibility of Five-Membered Monoheterocycles: Pyrrole-like and Thiophene-like Structures.  Omelchenko, Irina V.;  Shishkin, Oleg V.; Gorb, Leonid;  Leszczynski, Jerzy. Structural Chemistry, (2016), 27(1), 101-109. https://doi.org/10.1007/s11224-015-0707-4

• Computational Assessment of Environmental Hazards of Nitroaromatic Compounds: Influence of the Type and Position of Aromatic Ring Substituents on Toxicity.  Tinkov, Oleg V.; Ognichenko, Luidmila N.; Kuz'min, Victor E.; Gorb, Leonid G.; Kosinskaya, Anna P.; Muratov, Nail N.; Muratov, Eugene N.; Hill, Frances C.; Leszczynski, Jerzy. Structural Chemistry, (2016), 27(1), 191-198. https://doi.org/10.1007/s11224-015-0715-4

• Erratum to: Conformations, Vibrational Spectra and Force Field of 1-methyl-2-(2 '-Pyridyl)benzimidazole: Experimental Data and Density Functional Theory Investigation in Comparison with 2-(2 '-pyridyl)benzimidazole (vol 27, pg 221, 2016). Kuramshina, G. M.; Vakula, O. A.; Vakula, N. I.; Majouga, A. G.;  Senyavin, V. M.; Gorb, Leonid G.; Leszczynski, Jerzy. Structural Chemistry, (2016), 27(1), 221-223. https://doi.org/10.1007/s11224-015-0728-z

• pH-controlled Reaction Divergence of Decarboxylation Versus Fragmentation in Reactions of Dihydroxyfumarate with Glyoxylate and Formaldehyde: Parallels to Biological Pathways.  Christopher J. Butch, Jing Wang, Jiande Gu, Rebeca Vindas, Jacob Crowe, Pamela Pollet, Leslie Gelbaum, Jerzy Leszczynski, Ramanarayanan Krishnamurthy and Charles L. Liotta.  J. Phys. Org. Chem., (2016), 29, 352–360.  https://doi.org/10.1002/poc.3542

• Conformations, Vibrational Spectra and Force Field of 1-methyl-2-(2'-pyridyl)benzimidazole: Experimental Data and Density Functional Theory Investigation in Comparison with 2-(2'-pyridyl)benzimidazole.  Kuramshina, G. M.; Vakula, O. A.; Vakula, N. I.; Majouga, A. G.;  Senyavin, V. M.; Gorb, Leonid G.; Leszczynski, Jerzy. Structural Chemistry, (2016), 27(1), 209-219. https://doi.org/10.1007/s11224-015-0693-6

• Nano-QSAR:Model of Mutagenicity of Fullerene as a Mathematical Function of Different Conditions. Alla P.Toropova, Andrey A.Toropov, Aleksandar M.Veselinović, Jovana B.Veselinović, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski. Ecotoxicology and Environmental Safety, (2016), 124, 32–36. https://doi.org/10.1016/j.ecoenv.2015.09.038

• A new Hybrid (Experimental–Theoretical) Quantitative Method for Detection of Relative Anomer Concentrations in Water. Sedat Karabulut, Devran Uysal, Jerzy Leszczynski. Struct. Chem., (2016), 27, 449–455.   https://doi.org/10.1007/s11224-015-0722-5

• Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution. Anastasiia Golius, Leonid Gorb, Andrea Michalkova Scott, Frances C. Hill, Deborah Felt, Steven Larson, John Ballard, Jerzy Leszczynski. Struct. Chem., (2015), 26, 1273-1280. https://doi.org/10.1007/s11224-015-0684-7

• Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution. Anastasiia Golius, Leonid Gorb, Andrea Michalkova Scott, Frances C. Hill, Jerzy Leszczynski. Struct. Chem., (2015), 26, 1281–1286. https://doi.org/10.1007/s11224-014-0526-z

• How the "Liquid Drop" Approach Could Be Efficiently Applied for Quantitative Structure-Property Relationship Modeling of Nanofluids.  Sizochenko, Natalia; Jagiello, Karolina; Leszczynski, Jerzy; Puzyn, Tomasz. Journal of Physical Chemistry C, (2015), 119(45), 25542-25547. https://doi.org/10.1021/acs.jpcc.5b05759

• Structure and Binding Energy of Double-Stranded A DNA Minihelices: Quantum-Chemical Study. Tetiana Zubatiuk, Maxim A. Kukuev, Alexandra S. Korolyova, Leonid Gorb, Alexey Nyporko, Dmytro Hovorun, and Jerzy Leszczynski. J. Phys. Chem. B, (2015), 119, 12741−12749. https://doi.org/10.1021/acs.jpcb.5b04644

• Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation. Liudmyla K. Sviatenko, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, Sergiy I. Okovytyy, Jerzy Leszczynski. Chemosphere, (2015), 134, 31–38. https://doi.org/10.1016/j.chemosphere.2015.03.064

• Experimental and theoretical investigation of a novel mononuclear copper(II) azido compound with tridentate (NNO) Schiff base. Ahmet Karahan, Sedat Karabulut, Hakan Dal, Raif Kurtaran, Jerzy Leszczynski. Journal of Molecular Structure, (2015), 1093, 1–7. https://doi.org/10.1016/j.molstruc.2015.02.065

• Structure and Redox Properties of 5 Amino-3-nitro 1H 1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study. Liudmyla K. Sviatenko, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, and Jerzy Leszczynski. J. Phys. Chem. A, (2015), 119(29), 8139–8145. https://doi.org/10.1021/acs.jpca.5b03393

• Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach. Hayriye Yilmaz,  Bakhtiyor Rasulev, and Jerzy Leszczynski. Nanomaterials, (2015), 5, 778-791. https://doi.org/10.3390/nano5020778

• Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structureeactivity relationship approaches. Hayriye Yilmaz, Natalia Sizochenko, Bakhtiyor Rasulev, Andrey Toropov , Yahya Guzel, Viktor Kuz'min, Danuta Leszczynska , Jerzy Leszczynski. Journal of Food and Drug Analysis, (2015), 23, 168-175. https://doi.org/10.1016/j.jfda.2015.03.001

• Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study. Liudmyla K. Sviatenko, Olexandr Isayev, Leonid Gorb, Frances C. Hill, Danuta Leszczynska and Jerzy Leszczynski. J. Comp. Chem., (2015), 36(14), 1029–1035. https://doi.org/10.1002/jcc.23878

• Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: Hints from nano-QSAR studies. Agnieszka Gajewicz, Nicole Schaeublin, Bakhtiyor Rasulev, Saber Hussain, Danuta Leszczynska, Tomasz Puzyn, and Jerzy Leszczynski. Nanotoxicology, (2015), 9(3), 313-325. https://doi.org/10.3109/17435390.2014.930195

• Zeta Potential for Metal Oxide Nanoparticles: A Predictive Model Developed by a Nano-Quantitative Structure−Property Relationship Approach. Alicja Mikolajczyk, Agnieszka Gajewicz, Bakhtiyor Rasulev, Nicole Schaeublin, Elisabeth Maurer-Gardner, Saber Hussain, Jerzy Leszczynski, and Tomasz Puzyn. Chem. Mater., (2015), 27(7), 2400–2407. https://doi.org/10.1021/cm504406a

• Erratum: Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms (vol 7, pg 2154, 2015). Nazanin Golbamaki, Bakhtiyor Rasulev, Antonio Cassano, Richard L. Marchese Robinson, Emilio Benfenati, Jerzy Leszczynski, and Mark T. D. Cronin. Nanoscale, (2015), 7(14), 6388-6388. https://doi.org/10.1039/c5nr90036k

• Molecular structure of aurothioglucose: a comprehensive computational study. Sedat Karabulut, Jerzy Leszczynski. Tetrahedron, (2015), 71, 1815–1821. https://doi.org/10.1016/j.tet.2015.02.007

• QSAR model as a random event: A case of rat toxicity. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski. Bioorganic & Medicinal Chemistry, (2015), 23(6), 1223–1230. https://doi.org/10.1016/j.bmc.2015.01.055

• Hydrogen Release from Ammonia Alane-Based Materials: Formation of Cyclotrialazane and Alazine. Vinh Son Nguyen, D. Majumdar, Jerzy Leszczynski, and Minh Tho Nguyen. J. Phys. Chem. C, (2015), 119, 4524−4539. https://doi.org/10.1021/jp511668z

• First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites. V.I. Ivashchenko,  S. Veprek, A.S. Argon, P.E.A. Turchi, L. Gorb, F. Hill , J. Leszczynski. Thin Solid Films, (2015), 578, 83–92. https://doi.org/10.1016/j.tsf.2015.02.013

• Toward Selection of Efficient Density Functionals for van der Waals Molecular Complexes: Comparative Study of C−H···π and N−H···π Interactions. Guvanchmyrat Paytakov, Tandabany Dinadayalane, and Jerzy Leszczynski.  J. Phys. Chem. A, (2015), 119, 1190−1200. https://doi.org/10.1021/jp511450u

• Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. Nazanin Golbamaki, Bakhtiyor Rasulev, Antonio Cassano, Richard L. Marchese Robinson, Emilio Benfenati, Jerzy Leszczynski, and Mark T. D. Cronin. Nanoscale, (2015), 7, 2154. https://doi.org/10.1039/c4nr06670g

• Photoinduced Electron Detachment and Proton Transfer: The Proposal for Alternative Path of Formation of Triplet States of Guanine (G) and Cytosine (C) Pair Jiande Gu, Jing Wang, and Jerzy Leszczynski. J. Phys. Chem. B, (2015), 119(6), 2454−2458. https://doi.org/10.1021/jp507385r

• On the Reaction of Diaminocarbenes with Aroylimines. Igor V. Shevchenko, Kostiantyn V. Turcheniuk, Andrey A. Kirilchuk, Jerzy Leszczynski, and Alexander B. Rozhenko. J. Org. Chem., (2015), 80(3), 1387–1394. https://doi.org/10.1021/jo502155j

• Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface. Mayssa Yengui, Henry P Pinto, Jerzy Leszczynski and Damien Riedel. Journal of Physics: Condensed Matter, (2015), 27(4), 045001. https://doi.org/10.1088/0953-8984/27/4/04500

• Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. Alla P. Toropova, Andrey A. Toropov, Robert Rallo, Danuta Leszczynska, Jerzy Leszczynski. Ecotoxicology and Environmental Safety, (2015), 112, 39–45. https://doi.org/10.1016/j.ecoenv.2014.10.003

• Synthesis and anion binding properties of a urea-based molecular cleft. Ismet Basarana, Xi Wang, Azmain Alamgir, Jing Wang, Syed A. Haque, Yazhou Zhang,  Douglas R. Powell, Jerzy Leszczynski, Md. Alamgir Hossain. Tetrahedron Letters, (2015),  56(5), 657–661. https://doi.org/10.1016/j.tetlet.2014.12.015

• Borane and alane mediated hydrogen release from silane and methylsilane. Huyen Thi Nguyen, D. Majumdar, Jerzy Leszczynski, Minh Tho Nguyen. Chemical Physics Letters, (2015), 620, 38–42.  https://doi.org/10.1016/j.cplett.2014.12.010

• Structural Waters in the Minor and Major Grooves of DNA––A Major Factor Governing Structural Adjustments of the A−T Mini-Helix. Tetiana Zubatiuk, Oleg Shishkin, Leonid Gorb, Dmytro Hovorun, and Jerzy Leszczynski. J. Phys. Chem. B, (2015), 119, 381−391. https://doi.org/10.1021/jp5075225

• Experimental and Theoretical Studies on Halide Binding with a p Xylyl-Based Azamacrocycle. Lucky Ahmed, Md Mhahabubur Rhaman, John S. Mendy, Jing Wang, Frank R. Fronczek, Douglas R. Powell, Jerzy Leszczynski, and Md. Alamgir Hossain. J. Phys. Chem. A, (2015), 119, 383−394. https://doi.org/10.1021/jp511040p

• Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across. Agnieszka Gajewicz, Mark T.D Cronin, Bakhtiyor Rasulev, Jerzy Leszczynski, and Tomasz Puzyn. Nanotechnology, (2015), 26, 015701. https://doi.org/10.1088/0957-4484/26/1/015701

• Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models. Natalia Sizochenko, Bakhtiyor Rasulev, Agnieszka Gajewicz,  Elena Mokshyna, Victor E. Kuz'min, Jerzy Leszczynski and Tomasz Puzyn. RSC Adv., (2015), 5, 77739. https://doi.org/10.1039/c5ra11399g

• Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes. H. Reis, B. Rasulev,  M.G. Papadopoulos, and J. Leszczynski. Current Topics in Medicinal Chemistry, (2015), 15, 1845-1858. https://doi.org/10.2174/1568026615666150506150601

• Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au-8 Clusters. A. Mikolajczyk, H. P. Pinto, A. Gajewicz, T. Puzyn and J. Leszczynski.  Current Topics in Medicinal Chemistry, (2015), 15(18), 1859-1867. https://doi.org/10.2174/1568026615666150506151826

• The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application. Andrey A. Toropov, Alla P. Toropova, Aleksandar M. Veselinovic, Jovana B. Veselinovic, Karel Nesmerak, Ivan Raska Jr, Pablo R. Duchowicz, Eduardo A. Castro, Valentin O. Kudyshkin, Danuta Leszczynska and Jerzy Leszczynski. Combinatorial Chemistry & High Throughput Screening, (2015), 18(4), 376-386. https://doi.org/10.2174/1386207318666150305125044

• Synthesis and anion binding studies of tris(3- aminopropyl)amine-based tripodal urea and thiourea receptors: proton transfer-induced selectivity for hydrogen sulfate over sulfate. Maryam Emami Khansari, Corey R. Johnson,  Ismet Basaran, Aemal Nafis, Jing Wang, Jerzy Leszczynski and Md. Alamgir Hossain. RSC Adv., (2015), 5, 17606. https://doi.org/10.1039/c5ra01315a

• Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides. Alla P. Toropova , Andrey A. Toropov, Emilio Benfenati, Rafi Korenstein, Danuta Leszczynska,  Jerzy Leszczynski. Environ Sci Pollut Res., (2015), 22(1), 745-57. https://doi.org/10.1007/s11356-014-3566-4

• Application of the Monte Carlo Method to Prediction of Dispersibility of Graphene in Various Solvents. Toropova, A.P., Toropov, A.A., Veselinovic, J.B., Veselinovic, A.M., Benfenati, E., Leszczynska, D., and Leszczynski, J. Int. J. Environ. Res., (2015), 9(4), 1211-1216. https://doi.org/10.22059/ijer.2015.1011