List of Publications

• Reduction of aflatoxin B1 to aflatoxicol: A comprehensive DFT study provides clues to its toxicity. Sedat Karabulut, Guvanchmyrat Paytakov, Jerzy Leszczynski. J. Sci. Food Agric., (2014), 94, 3134–3140. https://doi.org/10.1002/jsfa.6663

• Comparative Investigation of NbN and Nb–Si–N Films: Experiment and Theory. V. I. Ivashchenko, L. Scrynskyy, O. S. Lytvyn, O. O. Butenko, O. K. Sinelnichenko, L. Gorb, F. Hill, J. Leszczynskic, and A.O. Kozak. Journal of Superhard Materials, (2014), 36(6), 1–12. https://doi.org/10.3103/S1063457614060033

• From Basic Physics to Mechanisms of Toxicity: “Liquid Drop” Approach Applied to Develop Predictive Classification Models for Toxicity of Metal Oxide Nanoparticles. Natalia Novoselska, Bakhtiyor Rasulev, Agnieszka Gajewicz, Victor Kuz’min, Tomasz Puzyn, and Jerzy Leszczynski. Nanoscale, (2014), 6, 13986-13993. https://doi.org/10.1039/C4NR03487B

• Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles. Toropova, Alla P.; Toropov, Andrey A.; Benfenati, Emilio; Puzyn, Tomasz; Leszczynska, Danuta; Leszczynski, Jerzy. Ecotoxicology and Environmental Safety, (2014), 108, 203-209. https://doi.org/10.1016/j.ecoenv.2014.07.005

• Combining ab initio calculations and Fourier-transform infrared(FT-IR) spectroscopy for quantitative analysis of multicomponent systems in solution: Tautomer proportions of ethyl acetoacetate. Sedat Karabulut, Jerzy Leszczynski. Vibrational Spectroscopy, (2014), 74, 1–5. https://doi.org/10.1016/j.vibspec.2014.06.006

• Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach. Supratik Kar, Agnieszka Gajewicz, Tomasz Puzyn, Kunal Roy, Jerzy Leszczynski. Ecotoxicology and Environmental Safety, (2014), 107, 162–169. https://doi.org/10.1016/j.ecoenv.2014.05.026

• First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures. V.I. Ivashchenko , S. Veprek , P.E.A. Turchi, V.I. Shevchenko, J. Leszczynski, L. Gorb, F. Hill.  Thin Solid Films, (2014), 564, 284-293. https://doi.org/10.1016/j.tsf.2014.05.036

• Unique Bonding Nature of Carbon-Substituted Be2 Dimer inside the Carbon (sp2) Network. Rafal Roszak, Szczepan Roszak, D. Majumdar, Lucyna Firlej, Bogdan Kuchta, and Jerzy Leszczynski. J. Phys. Chem. A, (2014), 118, 5727−5733. https://doi.org/10.1021/jp504618h

• In Silico Kinetics and Mechanism of Interaction of cis-2-Butene-1,4-dial with 2 '-Deoxycytidine. Sviatenko, Liudmyla K.; Gorb, Leonid; Hovorun, Dmytro; Leszczynski, Jerzy. Chemical Research in Toxicology, (2014), 27(6), 981-989. https://doi.org/10.1021/tx5000427

• Theoretical Study of One-Electron Reduction and Oxidation Potentials of N-Heterocyclic Compounds. L. K. Sviatenko, L. Gorb, F. C. Hill, D. Leszczynska, J. Leszczynski. Chemistry of Heterocyclic Compounds, (2014), 3, 341-348. https://doi.org/10.1007/s10593-014-1484-5

• A Theoretical Investigation of the Relative Stability of Isomeric Dihydropyridines. O. V. Shishkin, R. I. Zubatyuk, S. M. Desenko, J. Leszczynski. Chemistry of Heterocyclic Compounds, (2014), 3, 357–366. https://doi.org/10.1007/s10593-014-1480-9

• Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K (OC)) for polyhalogenated POPs.  Karolina Jagiello, Anita Sosnowska, Sharnek Walker, Maciej Haranczyk, Agnieszka Gajewicz, Toru Kawai, Noriyuki Suzuki, Jerzy Leszczynski, and Tomasz Puzyn. Struct. Chem., (2014), 25, 997–1004. https://doi.org/10.1007/s11224-014-0419-1

• Accurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Sets. Vladimir Rossikhin, Eugene Voronkov, Sergiy Okovytyy, Tetiana Sergeieva, Karina Kapusta, and Jerzy Leszczynski. International Journal of Quantum Chemistry, (2014), 114(11), 689–695. https://doi.org/10.1002/qua.24617

• Optimal descriptors as a tool to predict the thermal decomposition of polymers. Alla P. Toropova, Andrey A. Toropov,· Valentin O. Kudyshkin, Danuta Leszczynska, Jerzy Leszczynski. J. Math. Chem., (2014), 52, 1171–1181. https://doi.org/10.1007/s10910-014-0323-3

• Thermal racemization of spiropyrans: implication of substituent and solvent effects revealed by computational study. Yinghong Sheng,  Jerzy Leszczynski. Struct. Chem., (2014), 25, 667–677. https://doi.org/10.1007/s11224-013-0374-2

• First-Principles Studies of Paramagnetic Vivianite Fe3(PO4)2·8H2O Surfaces. Henry P. Pinto, Andrea Michalkova, and Jerzy Leszczynski. J. Phys. Chem. C, (2014), 118, 6110−6121. https://doi.org/10.1021/jp404896q

• Hydrazinolysis of 3-R-[1,2,4]Triazino[2,3-c]quinazolin-2-ones. Synthetic and Theoretical Aspects. Tetiana Yu. Sergeieva, Oleksiy Yu. Voskoboynik, Sergiy I. Okovytyy, Sergiy I. Kovalenko, Svitlana V. Shishkina, Oleg V. Shishkin, and Jerzy Leszczynski. J. Phys. Chem. A, (2014), 118, 1895−1905. https://doi.org/10.1021/jp4052616

• Toward Accurate and Efficient Predictions of Entropy and Gibbs Free Energy of Adsorption of High Nitrogen Compounds on Carbonaceous Materials. Andrea Michalkova Scott, Leonid Gorb, Elizabeth A Burns, Sergey N. Yashkin, Frances C. Hill, and Jerzy Leszczynski,  J. Phys. Chem. A, (2014), 118(9), 4774–4783 https://doi.org/10.1021/jp4121832

• Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems. Xiaojia He, Winfred G. Aker , Jerzy Leszczynski , Huey-Min Hwang. Journal of Food and Drug Analysis, (2014), 22, 128-147. https://doi.org/10.1016/j.jfda.2014.01.011

• Modeling the intermolecular interactions: Molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.  Karabulut, Sedat; Namli, Hilmi; Kurtaran, Raif; Yildirim, Leyla Tatar; Leszczynski, Jerzy. Journal of Molecular Graphics & Modelling, (2014), 48, 1-8. https://doi.org/10.1016/j.jmgm.2013.11.001

• Homodimers of Cytosine and 1-MethylCytosine. A DFTstudy of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents. Guvanchmyrat Paytakov, Leonid Gorb, Andriy Stepanyugin,  Svitlana Samiylenko, Dmytro Hovorun, and Jerzy Leszczynski.  J. Mol. Model., (2014), 20, 2115. https://doi.org/10.1007/s00894-014-2115-x

• On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical First-Principles Study, Alexander B. Rozhenko, Wolfgang W. Schoeller, and Jerzy Leszczynski.  J. Phys. Chem. A, (2014), 118(8), 1479–1488. https://doi.org/10.1021/jp408778x

• Intermediate Carbene Formation in the Reaction of Thioamides with Phosphorus (III) Derivatives: Quantum Chemical Investigation. Alexander B. Rozhenko, Sergiy S. Mykhaylychenko, Nadiya V. Pikun, Yuriy G. Shermolovich, and Jerzy Leszczynski. International Journal of Quantum Chemistry, (2014), 114, 241–248. https://doi.org/10.1002/qua.24546

• Adsorption of Nitrogen-Containing Compounds on the (100) alpha-Quartz Surface: Ab Initio Cluster Approach.  Tsendra, Oksana; Scott, Andrea Michalkova; Gorb, Leonid; Boese, A. Daniel; Hill, Frances C.; Ilchenko, Mykola M.; Leszczynska, Danuta;   Leszczynski, Jerzy. Journal of Physical Chemistry C, (2014), 118(6), 3023-3034. https://doi.org/10.1021/jp406827h

• Comprehension of drug toxicity: Software and databases. Andrey A.Toropov, Alla P. Toropova, Ivan Raska Jr, Danuta Leszczynska, Jerzy Leszczynski. Computers in Biology and Medicine, (2014), 45, 20–25. https://doi.org/10.1016/j.compbiomed.2013.11.013

• Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra. Jiande Gu, Jing Wang, and Jerzy Leszczynski. J. Phys. Chem. B, (2014), 118, 915−920. https://doi.org/10.1021/jp409247d

• Aconitum and Delphinium Diterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach. M. A. Turabekova, B. F. Rasulev,  F. N. Dzhakhangirov, A. A. Toropov,  D. Leszczynska, and J. Leszczynski. Journal of Environmental Science and Health, Part C, (2014), 32, 213–238. https://doi.org/10.1080/10590501.2014.938886

• Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors. M. Turabekova, B. Rasulev, M. Theodore, J. Jackman, D. Leszczynska and J. Leszczynski. Nanoscale, (2014), 6, 3488-3495. https://doi.org/10.1039/c3nr05772k

• Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine. Lidia Chomicz, Al’ona Furmanchuk, Jerzy Leszczynski and Janusz Rak. Phys. Chem. Chem. Phys., (2014), 16, 6568-6574. https://doi.org/10.1039/c3cp55411b

• Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water. Rhaman, Md Mhahabubur; Ahmed, Lucky; Wang, Jing; Powell, Douglas R.; Leszczynski, Jerzy; Hossain, Md. Alamgir. Organic & Biomolecular Chemistry, (2014), 12(13), 2045-2048. https://doi.org/10.1039/c4ob00116h

• Preliminary Studies of Interaction Between Nanotubes And Toll-Like Receptors.  Magdalena A. Mozolewska, Paweł Krupa, Bakhtiyor Rasulev, Adam Liwo, and Jerzy Leszczynski. Task Quarterly, (2014), 18(4), 351–355.

• Towards Mechanisms of Nanotoxicity – Interaction of Gold Nanoparticles with Proteins and DNA. Paweł Krupa, Magdalena A. Mozolewska, Bakhtiyor Rasulev, Cezary Czaplewski, and Jerzy Leszczynski. Task Quarterly, (2014), 18(4), 337–341.

• Comprehensive Investigations of Kinetics of Alkaline Hydrolysis of TNT (2,4,6-Trinitrotoluene), DNT (2,4-Dinitrotoluene), and DNAN (2,4-Dinitroanisole). Liudmyla Sviatenko, Chad Kinney, Leonid Gorb, Frances C. Hill,  Anthony J. Bednar, Sergiy Okovytyy, and Jerzy Leszczynski. Environ. Sci. Technol., (2014), 48, 10465−10474. https://doi.org/10.1021/es5026678

• Interaction of 2′-Deoxyguanosine with cis-2-butene-1,4-dial: Computational approach to analysis of multistep chemical reactions. L. Sviatenko, L. Gorb, D. Hovorun, J. Leszczynski. Biopolymers and Cell, (2014), 30(3), 239–246. https://doi.org/10.7124/bc.00089C

• Structural, Energetic, Spectroscopic and QTAIM Analyses of Cation-p Interactions Involving Mono- and Bi-Cyclic Ring Fused Benzene Systems. Ayorinde Hassan, Tandabany C. Dinadayalane, Sławomir J. Grabowski and Jerzy Leszczynski. Phys. Chem. Chem. Phys., (2013), 15(48), 20839–20856. https://doi.org/10.1039/c3cp53927j

• Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modeling. L. Lubinski, P. Urbaszek, A. Gajewicz, M.T.D. Cronin, S.J. Enoch, J.C. Madden, D. Leszczynska, J. Leszczynski & T. Puzyn. SAR QSAR Environ. Res., (2013), 24(12), 995-1008. https://doi.org/10.1080/1062936X.2013.840679

• From Formamide to Adenine: A Self-Catalytic Mechanism for an Abiotic Approach. Jing Wang, Jiande Gu, Minh Tho Nguyen, Greg Springsteen, and Jerzy Leszczynski. J. Phys. Chem. B, (2013), 117, 14039−14045. https://doi.org/10.1021/jp409296k

• 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. Tetiana A. Zubatiuk, Oleg V. Shishkin, Leonid Gorb, Dmytro M. Hovorun, and Jerzy Leszczynski. Phys. Chem. Chem. Phys., (2013), 15, 18155–18166. https://doi.org/10.1039/c3cp51584b

• Tautomerism in nucleic acid bases and base pairs: a brief overview. Shukla, Manoj K., Leszczynski, Jerzy. Wiley Interdisciplinary Reviews-Computational Molecular Science, (2013), 3(6), 637-649.  https://doi.org/10.1002/wcms.1145

• Methyl-triclosan binding to human serum albumin: Multi-spectroscopic study and visualized molecular simulation. Wenjuan Lv, Yonglei Chen, Dayong Li, Xingguo Chen, Jerzy Leszczynski. Chemosphere, (2013), 93(6), 1125–1130. https://doi.org/10.1016/j.chemosphere.2013.06.035

• Entropy versus aromaticity in the conformational dynamics of aromatic rings. Oleg V. Shishkin,  Przemyslaw Dopieralski, Irina V. Omelchenko, Leonid Gorb, Zdzislaw Latajka, Jerzy Leszczynski. J. Mol. Model., (2013), 19, 4073–4077. https://doi.org/10.1007/s00894-012-1670-2

• Hydrogen release from systems containing phosphine, borane, alane and galane: A mechanistic study. Vinh Son Nguyen, D. Majumdar, Jerzy Leszczynski, Minh Tho Nguyen. Chemical Physics Letters, (2013), 584, 30–36. https://doi.org/10.1016/j.cplett.2013.08.014

• Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations. Ahmed L., Rasulev B., Turabekova M., Leszczynska D., Leszczynski J. Organic & Biomolecular Chemistry, (2013), 11, 5798–5808. https://doi.org/10.1039/c3ob40878g

• Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents. Sedat Karabulut and Jerzy Leszczynski. J. Mol. Model., (2013), 19, 3637–3645. https://doi.org/10.1007/s00894-013-1902-0

• Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems. Alla P. Toropova, Andrey A. Toropov, Tomasz Puzyn, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski. J. Math. Chem., (2013), 51, 2230-2237. https://doi.org/10.1007/s10910-013-0211-2

• Role of the Multipolar Electrostatic Interaction Energy Components in Strong and Weak Cation−π Interactions. Pawel Kadlubanski, Katherine Calderón-Mojica, Weyshla A. Rodriguez, D. Majumdar, Szczepan Roszak, and Jerzy Leszczynski. J. Phys. Chem. A, (2013), 117(33), 7989–8000. https://doi.org/10.1021/jp404245q

• From Formamide to Purine: A Self-Catalyzed Reaction Pathway Provides a Feasible Mechanism for the Entire Process. Jing Wang, Jiande Gu, Minh Tho Nguyen, Greg Springsteen, and Jerzy Leszczynski. J. Phys. Chem. B, (2013), 117, 9333−9342. https://doi.org/10.1021/jp404540x

• Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. Sedat Karabulut, Hilmi Namli, Jerzy Leszczynski. J. Comput. Aided Mol. Des., (2013), 27, 681-688. https://doi.org/10.1007/s10822-013-9669-z

• Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1H-isoindol-3-amine. Oleg V. Shishkin, Irina S. Konovalova, Roman I. Zubatyuk, Gennady V. Palamarchuk, Svitlana V. Shishkina, Angelina V. Biitseva, Igor V. Rudenko, Volodymyr A. Tkachuk, Mikhail Yu. Kornilov, Olga V. Hordiyenko, Jerzy Leszczynski. Struct. Chem., (2013), 24, 1089–1097. https://doi.org/10.1007/s11224-012-0131-y

• CORAL: QSPRs of enthalpies of formation of organometallic compounds. A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski. J. Math. Chem., (2013), 51, 1684–1693. https://doi.org/10.1007/s10910-013-0177-0

• Electron-Induced Degradation of 8-Bromo-2′-deoxyadenosine 3′,5′-Diphosphate, a DNA Radiosensitizing Nucleotide. Lidia Chomicz, Jerzy Leszczynski, and Janusz Rak. J. Phys. Chem. B, (2013), 117(29), 8681–8688. https://doi.org/10.1021/jp4022689

• Comparative Theoretical Study on the Positional Preference for Functionalization of Two OH and SH Groups with (5,5) Armchair SWCNT. Tandabany C. Dinadayalane and Jerzy Leszczynski. J. Phys. Chem. C, (2013), 117, 14441−14450. https://doi.org/10.1021/jp404592u

• Computational study on C-H...π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. Dinadayalane TC, Paytakov G, Leszczynski J. J. Mol. Model., (2013), 19(7), 2855-64. https://doi.org/10.1007/s00894-012-1729-0

• QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells. Andrey A. Toropov, Alla P. Toropova, Tomasz Puzyn, Emilio Benfenati, Giussepina Gini, Danuta Leszczynska, Jerzy Leszczynski.  Chemosphere, (2013), 92, 31-37. https://doi.org/10.1016/j.chemosphere.2013.03.012

• Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. Sviatenko L. K., Gorb L., Hill F. C., Leszczynski J. J. Comput. Chem., (2013), 34(13), 1094-1100. https://doi.org/10.1002/jcc.23228

• Adsorption and diffusion of a silver atom and its cation on a-SiO2 (001): Comparison of a pure surface with a surface containing an Al defect. Nikita I. Vakula,  Gulnara M. Kuramshina, Leonid G. Gorb, Frances Hill, Jerzy Leszczynski. Chem. Phys. Lett., (2013), 567, 27–33. https://doi.org/10.1016/j.cplett.2013.02.067

• DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT). Soumen Saha, Tandabany C. Dinadayalane, Danuta Leszczynska, Jerzy Leszczynski. Chem. Phys. Lett., (2013), 565, 69–73. https://doi.org/10.1016/j.cplett.2013.01.021

• Substituent effects and aromaticity of six-membered heterocycles. Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb, Frances C. Hill, Jerzy Leszczynski. Structural Chemistry, (2013), 24(2), 725-733. https://doi.org/10.1007/s11224-012-0124-x

• Theoretical Study of the Decomposition of Formamide in the Presence of Water Molecules. Vinh Son Nguyen, Thomas M. Orlando, Jerzy Leszczynski, and Minh Tho Nguyen. J. Phys. Chem. A, (2013), 117, 2543-555. https://doi.org/10.1021/jp312853j

• Nucleic Acid Bases in Anionic 2′-Deoxyribonucleotides: A DFT/B3LYP Study of Structures, Relative Stability, and Proton Affinities. Gennady V. Palamarchuk, Oleg V. Shishkin,  Leonid Gorb,  and Jerzy Leszczynski. J. Phys. Chem. B, (2013), 117, 2841−2849. https://doi.org/10.1021/jp311363c

• QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea. Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski, Gilberto De Nucci. Biochem. Biophys. Res. Commun., (2013), 432, 214–225. https://doi.org/ 10.1016/j.bbrc.2013.02.011

• From Formamide to Purine: An Energetically Viable Mechanistic Reaction Pathway. Jing Wang, Jiande Gu,  Minh Tho Nguyen, Greg Springsteen, and Jerzy Leszczynski. J. Phys. Chem. B, (2013), 117, 2314−2320. https://doi.org/10.1021/jp311423q

• Geometric, Magnetic, and Adsorption Properties of Cross-Linking Carbon Nanotubes: A Computational Study. Jianhua Wu, Anahita Ayasoufi,  Jerzy Leszczynski, and Frank Hagelberg. J. Phys. Chem. C, (2013), 117, 3646−3652. https://doi.org/10.1021/jp3119814

• Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers − Role of Low-Frequency Hydrogen-Bond Vibrations. Michael A. Cato, Jr., D. Majumdar, Szczepan Roszak, and Jerzy Leszczynski. J. Chem. Theory Comput., (2013),  9, 1016−1026. https://doi.org/10.1021/ct300889b

• The effect of the amphoteric properties of amino acids in the zwitterionic form on the structure of iodine complex compounds in aqueous solutions. Gulnara A. Yuldasheva, Georgii M. Zhidomirov, Jerzy Leszczynski, Aleksandr I. Ilina. Journal of Molecular Structure, (2013), 1033, 321–330. https://doi.org/10.1016/j.molstruc.2012.10.031

• CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants. A. P. Toropova, A. A. Toropov,  S. E. Martyanov,  E. Benfenati, G. Gini, D. Leszczynska, and J. Leszczynski. Mol. Inf., (2013), 32, 145–154. https://doi.org/10.1002/minf.201200069

• The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes. Z aneta  Czyznikowska, Robert W. Góra, Robert Zalesny, Wojciech Bartkowiak, Angelika Baranowska-Łaczkowska, Jerzy Leszczynski. Chem. Phys. Lett., (2013), 555, 230–234. https://doi.org/10.1016/j.cplett.2012.10.087

• CORAL: QSPR Model of Water Solubility Based on Local and Global SMILES Attributes, Toropov,  A.A., Toropova A.P., Benfenati E., Gini  G., Leszczynska, D.  Leszczynski J.. Chemosphere, (2013), 90, 877–880. https://doi.org/10.1016/j.chemosphere.2012.07.035

• CORAL: Classification Model for Predictions of Anti-Sarcoma Activity. A.A Toropov, A.P. Toropova, E. Benfenati, G. Gini, D. Leszczynska and J. Leszczynski. Curr. Top. Med. Chem., (2012), 12, 2741–2744. https://doi.org/10.2174/1568026611212240004

• Advancing Risk Assessment of Engineered Nanomaterials: Application of Computational Approaches. Gajewicz, A., Rasulev, B., Dinadayalane, T. C., Urbaszek, P., Puzyn, T., Leszczynska, D., Leszczynski, J. Advanced Drug Delivery Reviews, (2012), 64, 1663–1693. https://doi.org/10.1016/j.addr.2012.05.014

• In silico structure–function analysis of E. cloacae nitroreductase. Olexandr Isayev, Carlos E. Crespo-Hernandez, Leonid Gorb, Frances C. Hill, and Jerzy Leszczynski. Proteins: Structure, Function, and Bioinformatics, (2012), 20, 2728–2741. https://doi.org/10.1002/prot.24157

• QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES. A. P. Toropova, A. A. Toropov, B. F. Rasulev, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski. Struct. Chem., (2012), 23, 1873–1878. https://doi.org/10.1007/s11224-012-9996-z

• Adsorption of Formamide on Kaolinite Surfaces: A Combined Infrared Experimental and Theoretical Study. M. Michele Dawley,  Andrea Michalkova Scott, Frances C. Hill,  Jerzy Leszczynski, and Thomas M. Orlando. J. Phys. Chem. C, (2012), 116, 23981−23991.  https://doi.org/10.1021/jp304529n 

• Theoretical Study of the Roles of Na+ and Water on the Adsorption of Formamide on Kaolinite Surfaces. Andrea Michalkova Scott, M. Michele Dawley, Thomas M. Orlando, Frances C. Hill, and Jerzy Leszczynski. J. Phys. Chem. C, (2012), 116, 23992−24005. https://doi.org/10.1021/jp3045324

• Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments. Gu, J., Leszczynski J., Schaefer H.F. III. Chem Rev., (2012), 112, 5603-5640. https://doi.org/10.1021/cr3000219

• Mechanical properties of silicon nanowires. Al’ona Furmanchuk, Olexandr Isayev, Tandabany C. Dinadayalane, Danuta Leszczynska, Jerzy Leszczynski. WIREs Comput. Mol. Sci., (2012), 2, 817-828. https://doi.org/10.1002/wcms

• Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina. Gini, Tomasz Puzyn , Danuta Leszczynska, Jerzy Leszczynski. Chemosphere, (2012), 89, 1098–1102. https://doi.org/10.1016/j.chemosphere.2012.05.077

• Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach. Soumen Saha, Tandabany C. Dinadayalane, Jane S. Murray, Danuta Leszczynska, and Jerzy Leszczynski. J. Phys. Chem. C, (2012), 116, 22399−22410. https://doi.org/10.1021/jp307090t

• In Search of Active RGD peptides: Theoretical Study of Hydrogen Bonding in Five-member Ring Cyclic-RGD Isomers,  Enwerem I., Wang J., Leszczynski J., Computational and Theoretical Chemistry, (2012), 998, 141–147. https://doi.org/10.1016/j.comptc.2012.07.013

• CORAL: Models of Toxicity of Binary Mixtures,  Toropova A.P.,  Toropov A.A, Benfenati E., Gini G., Leszczynska D., Jerzy Leszczynski J. Chemometrics and Intelligent Laboratory Systems, (2012),  119, 39–43. https://doi.org/10.1016/j.chemolab.2012.10.001

• Validation of a novel secretion modification region (SMR) of HIV 1 Nef using cohort sequence analysis and molecular modeling. Patrick E. Campbell, Olexandr Isayev, Syed A. Ali, William W. Roth, Ming-Bo Huang, Michael D. Powell, Jerzy Leszczynski, Vincent C. Bond. J Mol. Model., (2012), 18(10), 4603-4613.  https://doi.org/10.1007/s00894-012-1452-x

• Relativistic study of tautomerism and core electron binding energies of thio- and selenocytosine. Barysz, Maria; Klobukowski, Mariusz;  Leszczynski, Jerzy. Structural Chemistry, (2012), 23(5), 1293-1299. https://doi.org/10.1007/s11224-012-0049-4

• Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes. Omelchenko, Irina V.; Shishkin, Oleg V.; Gorb, Leonid; Hill, Frances C.; Leszczynski, Jerzy. Structural Chemistry, (2012), 23(5), 1585-1597. https://doi.org/10.1007/s11224-012-9971-8

• Predictions of Gibbs Free Energies for the Adsorption of Polyaromatic and Nitroaromatic Environmental Contaminants on Carbonaceous Materials: Efficient Computational Approach.  Scott, A. M.; Gorb, L.; Mobley, E. A.; Hill, F. C.;  Leszczynski, J. Langmuir, (2012), 28(37), 13307-13317. https://doi.org/10.1021/la3027286 

• Special Issue: In Honor of Professor Ilya Kaplan: Introduction. Douglas J. Klein,  Eugene S. Kryachko, Jerzy Leszczynski, Octavio Novaro, and Jacques Soullard. International Journal of Quantum Chemistry, (2012), 112, 2849–2856. https://doi.org/10.1002/qua.24265

• Coral: QSPR Modeling of Rate Constants of Reactions Between Organic Aromatic Pollutants and Hydroxyl Radical, Toropov A.A., Toropova A.P., Rasulev B.F., Benfenati E.,  Gini G.,  Leszczynska D.,  Leszczynski J.. J. Computational Chem., (2012), 33, 1902–1906. https://doi.org/10.1002/jcc.23022

• Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents, Toropov A.A, , Toropova A.P.,  Benfenati E., Gini G., Leszczynska D.,   Leszczynski J. Anti-Cancer Agents in Medicinal Chemistry, (2012), 12, 807-817. https://doi.org/10.2174/187152012802650255

• CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs, Toropov A.A., Toropova A.P., Rasulev B.F.,  Benfenati E.,  Gini G.,  Leszczynska D.,  Leszczynski J. Current Drug Safety, (2012), 7, 257-261. https://doi.org/10.2174/157488612804096542

• Mineral–organic Interfacial Processes: Potential Roles in the Origins of Life,  Cleaves II  H.J., Michalkova -Scott, A., Hill F.C., Leszczynski J., Nita Sahaide N., Hazen R. Chem. Soc. Rev., (2012), 41, 5502–5525. https://doi.org/10.1039/C2CS35112A

• CORAL: Quantitative Models for Estimating Bioconcentration Factor of Organic Compounds, Toropova A.P., Toropov A.A.,  Benfenati E., Gini G., Leszczynska D.,  Leszczynski J.,  Chemometrics and Intelligent Laboratory Systems, (2012), 118 ,70–73. https://doi.org/10.1016/j.chemolab.2012.08.002

• Theoretical Studies on the Structure and Electronic Properties of Cubic Gold Nanoclusters, Majumdar D.,  Roszak S., Leszczynski J. Canadian J.  Chem. Engineering, (2012), 90, 852–859. https://doi.org/10.1002/cjce.21640

• Density functional theory study of interactions of cyclotrimethylene trinitramine (RDX) and triacetone triperoxide (TATP) with metal-organic framework (IRMOF-1(Be)). Scott, A. Michalkova; Petrova, T.; Hill, F.; Leszczynski, J. Structural Chemistry, (2012), 23(4), 1143-1154. https://doi.org/10.1007/s11224-011-9936-3 

• The Average Numbers of Outliers Over Groups of Various Splits into Training and Test Sets: A Criterion of the Reliability of a QSPR? A Case of Water Solubility, Toropova A.P., Toropov A.A.,  Benfenati E., Gina G.,  Leszczynska D.,  Leszczynski J.  Chem. Phys. Lett., (2012), 542, 134–137. https://doi.org/10.1016/j.cplett.2012.05.073

• The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines.  Wang, Jing; Gu, Jiande; Leszczynski, Jerzy. Journal of Computational Chemistry, (2012), 33(19), 1587-1593. https://doi.org/10.1002/jcc.22991  

• Open and Capped (5,5) Armchair SWCNTs: A Comparative Study of DFT-based Reactivity Descriptors, Saha S., Dinadayalane T.C., Leszczynska D., Leszczynski J. Chem. Phys. Lett., (2012), 541,  85–91. https://doi.org/10.1016/j.cplett.2012.05.050

• DFT M06-2X Investigation of Alkaline Hydrolysis of Nitroaromatic Compounds, Hill F.C.,  Sviatenko  L. K.,  Gorb L., Okovytyy S.I., Gail S. Blaustein  G.S.,  Leszczynski J. Chemosphere, (2012), 88,  635–643. https://doi.org/10.1016/j.chemosphere.2012.03.048

• Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be), Michalkova Scott A., Petrova T.,  Odbadrakh K., Nicholson D.M., Fuentes-Cabrera M.,  Lewis J.P.,  Hill F.C., Leszczynski J.  J. Mol. Model., (2012), 18, 3363–3378. https://doi.org/10.1007/s00894-011-1338-3

• Novel Physically Adapted STO##-3G Basis Sets. Efficiency for Prediction of Second-Order Electric and Magnetic Properties of Aromatic Hydrocarbons, Voronkov E.,  Rossikhin V,  Okovytyy S.I.,  Shatckih A., Bolshakov V.. Leszczynski J. Int. J. Quantum Chem., (2012), 112, 2444–2449. https://doi.org/10.1002/qua.23256

• Could Hydrolysis of Arsenic Substituted DNA be Prevented? Protection Arises from Stacking Interactions, Wang J., Gu J., Leszczynski J. Chem. Com., (2012), 48, 3626-3628. https://doi.org/10.1039/C2CC16600C

• A TD-DFT study of the optical properties of (2,7-fluorene)-heterocyclic derivatives. Anu Adegoke, Jing Wang, Jerzy Leszczynski. Chem. Phys. Lett., (2012), 532, 63–67. https://doi.org/10.1016/j.cplett.2012.02.065

• Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor. J.Ford-Green, O. Isayev, L. Gorb, E. J. Perkins, J. Leszczynski. J. Mol. Model., (2012), 18(4), 1273-1284. https://doi.org/10.1007/s00894-011-1152-y

• QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure.  Ognichenko, Liudmyla N.; Kuz'min, Victor E.; Gorb, Leonid;  Hill, Frances C.; Artemenko, Anatoly G.; Polischuk, Pavel G.; Leszczynski, Jerzy. Molecular Informatics, (2012), 31(3-4), 273-280. https://doi.org/10.1002/minf.201100102

• Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. Gu, Jiande; Wang, Jing; Xie, Yaoming; Leszczynski, Jerzy; Schaefer, Henry F., III. Journal of Computational Chemistry, (2012), 33(8), 817-821. https://doi.org/10.1002/jcc.22880

• Morphology and Optical Response of Carbon Nanotubes Functionalized by Conjugated Polymers.  Furmanchuk, Al'ona; Leszczynski, Jerzy; Tretiak, Sergei; Kilina, Svetlana V. Journal of Physical Chemistry C, (2012), 116(12), 6831-6840. https://doi.org/10.1021/jp211541q

• CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches. Toropov, A. A.; Toropova, A. P.; Martyanov, S. E.; Benfenati, E.; Gini, G.; Leszczynska, D.;  Leszczynski, J. Chemometrics and Intelligent Laboratory Systems, (2012), 112, 65-70. https://doi.org/10.1016/j.chemolab.2011.12.003

• Comprehensive Study on the Dissociative Chemisorption of NH3 on the Sidewalls of Stone−Wales Defective Armchair (5,5) Single-Walled Carbon Nanotubes. M. A. Turabekova, Tandabany C. Dinadayalane, Danuta Leszczynska, and Jerzy Leszczynski. J. Phys. Chem. C, (2012), 116, 6012−6021. https://doi.org/10.1021/jp2098685

• Interaction of 2′-Deoxyadenosine with cis-2-Butene-1,4-dial: Computational Approach to Analysis of Multistep Chemical Reactions. Liudmyla Sviatenko, Leonid Gorb, Dmytro Hovorun, and Jerzy Leszczynski. J. Phys. Chem. A, (2012), 116, 2333−2342. https://doi.org/10.1021/jp211911u

• A theoretical study of cation–p interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives. Tandabany C. Dinadayalane, Ayorinde Hassan, Jerzy Leszczynski. Theor. Chem. Acc., (2012) 131(3), 1131-1142. https://doi.org/10.1007/s00214-012-1131-0

• Room temperature Synthesis of PbSe Quantum Dots in Aqueous Solution: Stabilization by Interactions with Ligands, Primera-Pedrozo O.M.,  Arslan Z., Rasulev B., Leszczynski J.,  Nanoscale, (2012), 4, 1312-1320. https://doi.org/10.1039/c2nr11439a

• Electron Attachment to the Cytosine-Centered DNA Single Strands: Does Base Stacking Matter? Jiande Gu, Jing Wang, and Jerzy Leszczynski. J. Phys. Chem. B, (2012), 116(4), 1458−1466. https://doi.org/10.1021/jp211386x

• Density Functional Theory Investigation of Electronic Structures and Properties of Agn_C60_Agn Nanocontacts.  Shukla M.K., Dubey M., Zakar E., Leszczynski J.  J. Phys. Chem. C, (2012), 116, 1966–1972. https://doi.org/10.1021/jp209054k

• CORAL: QSAR Modeling of Toxicity of Organic Chemicals towards Daphnia Magna. A.P. Toropova A.P., Toropov A.A. , Martyanov S.E., Benfenati E., G. Gini G., Leszczynska D., Leszczynski J. Chemometr. Intell. Lab., (2012), 110, 177–181. https://doi.org/ 10.1016/j.chemolab.2011.10.005

• Use of Quantitative Structure–Enantioselective Retention Relationship for the Liquid Chromatography Chiral Separation Prediction of the Series of Pyrrolidin-2-one Compounds, Rasulev B., Turabekova M.,  Gorska M., Kulig K., Bielejewska A., Lipkowski J.,  Leszczynski J.  Chirality, (2012), 24, 72–77. https://doi.org/10.1002/chir.21028

• Theoretical Study of the Surface Properties of Poly (dimethylsiloxane) and Poly(tetrafluoroethylene),  Michalkova A., Sonia Tulyani S.,  Beals J., Leszczynski J.  J. Mol. Model., (2012), 18, 239–250. https://doi.org/10.1007/s00894-011-1058-8

• Theoretical Study of the Roles of Na+ and Water on the Adsorption of Formamide on Kaoline Surfaces, Michalkova-Scott A., Dawley, M.M.,  Orlando T.M., Hill F.C. , Leszczynski J. J. Phys. Chem. C, (2012), 116, 23992-24005. https://doi.org/10.1021/jp3045324

• Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches. Rasulev B., Watkins M., Theodore M., Jackman J., Leszczynski J.  Nanoscience and Nanotechnology-Asia, (2012), 2, 2-10. https://doi.org/ 10.2174/2210681211202010002

• Low Energy Electron Attachment to the Adenosine Site of DNA. Gu J., Wang J., Leszczynski J.  J. Phys. Chem. B, (2011), 115, 14831–1483. https://doi.org/10.1021/jp207801e

• SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes. Toropov, Andrey A.; Toropova, Alla P.; Benfenati, Emilio; Gini, Giuseppina ; Leszczynska, Danuta; Leszczynski, Jerzy. Anti-Cancer Agents in Medicinal Chemistry, (2011), 11(10), 974-982. PubMed ID: 22023046

• Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1–7) and Their Anions. Truong Ba Tai, Paweł Kadłubanski, Szczepan Roszak, Devashis Majumdar, Jerzy Leszczynski, and Minh Tho Nguyen. Chem. Phys. Chem., (2011), 12, 2948–2958. https://doi.org/10.1002/cphc.201100341

• Do Stone–Wales Defects Alter the Magnetic and Transport Properties of Single-Walled Carbon Nanotubes? Wu J., Hagelberg F., Dinadayalane T.C.,  Leszczynska D.,  Leszczynski J.  J. Phys. Chem. C, (2011), 115, 22232–22241. https://doi.org/10.1021/jp207510n

• Dynamical Nonplanarity of Benzene. Evidences from the Car-Parrinello Molecular Dynamics Study. Oleg V. Shishkin, Przemyslaw Dopieralski, Irina V. Omelchenko, Leonid Gorb, Zdzislaw Latajka, and Jerzy Leszczynski. J. Phys. Chem. Lett., (2011), 2, 2881–2884. https://doi.org/10.1021/jz201327t

• Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines. Toropov, A. A.; Toropova, A.P.; Martyanov, S. E.; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J. Chemometrics and Intelligent Laboratory Systems, (2011), 109(1), 94-100. https://doi.org/10.1016/j.chemolab.2011.07.008

• Erratum: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes (vol 17, pg 2143, 2011). Mikolajczyk, Mikolaj M.; Zalesny, Robert; Czyznikowska, Zaneta; Toman, Petr; Leszczynski, Jerzy; Bartkowiak, Wojciech. Journal of Molecular Modeling, (2011), 17(11), 3025–3025. https://doi.org/10.1007/s00894-011-1008-5

• QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes. A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski. Cent. Eur. J. Chem., (2011), 9, 846-854. https://doi.org/10.2478/s11532-011-0064-0

• Long-range Corrected DFT Calculations of Charge-transfer Integrals in Model Metal-free Phthalocyanine Complexes, Mikolaj M. Mikolajczyk,  Robert Zaleśny, Żaneta Czyżnikowska, Petr Toman, Jerzy Leszczynski, Wojciech Bartkowiak. Journal  of Molecular Modeling, (2011), 17, 2143–2149. https://doi.org/10.1007/s00894-010-0865-7

• Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study. Tomáš Zimmermann, Jerzy Leszczynski , Jaroslav V. Burda. J. Mol. Model., (2011), 17, 2385-2393. https://doi.org/10.1007/s00894-011-1031-6

• Rapid Communication CORAL: Quantitative Structure-Activity Relationship Models for Estimating Toxicity of Organic Compounds in Rats. Toropova, A. P.; Toropov, A. A.; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J. Journal of Computational Chemistry, (2011), 32(12), 2727-2733. https://doi.org/10.1002/jcc.21848

• Stacking and H-bonding patterns of dGpdC and dGpdCpdG: Performance of the M05-2X and M06-2X Minnesota density functionals for the single strand DNA. J. Gu, J. Wang, J. Leszczynski. Chem. Phys. Lett., (2011), 512, 108-112. https://doi.org/10.1016/j.cplett.2011.06.085

• Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors. T. Petrova, B. F. Rasulev, A. A. Toropov, D. Leszczynska, J. Leszczynski. J. Nanopart. Res., (2011), 13(8) 3235-3247. https://doi.org/10.1007/s11051-011-0238-x

• Toward Robust Computational Electrochemical Predicting the Environmental Fate of Organic Pollutants. L. Sviatenko, O. Isayev, L. Gorb, F. Hill, J. Leszczynski. J. Comp. Chem., (2011), 32(10), 2195-2203. https://doi.org/10.1002/jcc.21803

• Car-Parrinello Molecular Dynamics Simulations of Tensile Tests on Si<001> Nanowires. A. Furmanchuk, O. Isayev, T. C. Dinadayalane, and J. Leszczynski.  J. Phys. Chem. C, (2011), 115, 12283-12292. https://doi.org/dx.doi.org/10.1021/jp201948g

• The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study. Wang J., Gu J., Leszczynski J. J. Phys. Chem. A, (2011), 115, 6376–638. https://doi.org/10.1021/jp201145q

• The Evolution of Bonding and Thermodynamic Properties of Boron-Doped Small Carbon Clusters: An Ab Initio Study. Julia Saloni, Paweł Kadłubanski, Szczepan Roszak, D. Majumdar, Glake Hill Jr., Jerzy Leszczynski. Chem. Phys. Chem., (2011), 12, 1358–1366. https://doi.org/10.1002/cphc.201000926

• Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: A COSMO-RS simulation. Y. A. Kholod, G. Gryn’ova, L. Gorb, F. C. Hill, J. Leszczynski. Chemosphere, (2011), 83, 287-294. https://doi.org/10.1016/j.chemosphere.2010.12.065

• Viability of pyrite pulled metabolism in the ‘iron-sulfur world’ theory: Quantum chemical assessment. A. Michalkova, Y. Kholod, D. Kosenkov, L. Gorb, J. Leszczynski. Geochim. Cosmochim. Acta, (2011), 75, 1933-1941. https://doi.org/10.1016/j.gca.2011.01.015

• Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study. A. Michalkova, L. Gorb, F. Hill, and J. Leszczynski. J. Phys. Chem. A, (2011), 115(11), 2423-2430. https://doi.org/10.1021/jp112240d

• Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. T. Puzyn, B. Rasulev, A. Gajewicz, X. Hu, T. P. Dasari, A. Michalkova, H.-M. Hwang, A. Toropov, D. Leszczynska, J. Leszczynski. Nature Nanotech., (2011), 6(3), 175-178. https://doi.org/10.1038/NNANO.2011.10

• Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study. Zdenek Futera, Tomas Koval, Jerzy Leszczynski, Jiande Gu, Mariusz Mitoraj, Monika Srebro, and Jaroslav V. Burda. J. Phys. Chem. A, (2011), 115(5), 784-794. https://doi.org/10.1021/jp104726s

• Theoretical Study of Formamide Decomposition Pathways. Nguyen, Vinh Son; Abbott, Heather L.; Dawley, M. Michele; Orlando, Thomas M.; Leszczynski, Jerzy; Minh Tho Nguyen. J. Phys. Chem. A, (2011), 115(5), 841-851. https://doi.org/10.1021/jp109143j

• CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives. A. P. Toropova, A. A. Toropov, E. Benfenati , G. Gini, D. Leszczynska, J. Leszczynski.  Mol. Divers., (2011), 15, 249-256. https://doi.org/10.1007/s11030-010-9245-6

• Probing the structures and thermodynamic characteristics of the environment polluting mercuric halides, cyanides and thiocyanates. D. Majumdar, Szczepan Roszak, Jerzy Leszczynski. Chem. Phys. Lett., (2011), 501, 308-314. https://doi.org/10.1016/j.cplett.2010.11.043

• Hydrazine Bisalane is a Potential Compound for Chemical Hydrogen Storage. A Theoretical Study, Son V., Swinnen S., Leszczynski J., Minh Tho Nguyen M.T. Dalton Trans., (2011), 40, 8540. https://doi.org/10.1039/c1dt10472a

• Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. A. Furmanchuk, O. Isayev, L. Gorb, O. V. Shishkin, D. M. Hovorun, J. Leszczynski. Phys. Chem. Chem. Phys., (2011), 13, 4311-4317. https://doi.org/10.1039/c0cp02177f

• Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane. V.S. Nguyen, S. Swinnen, J. Leszczynski, M. T. Nguyen. Phys. Chem. Chem. Phys., (2011), 13, 6649-6656. https://doi.org/10.1039/c0cp02484h

• Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water. A. Michalkova, T. L. Robinson and J. Leszczynski. Phys. Chem. Chem. Phys., (2011), 13, 7862-81. https://doi.org/10.1039/c1cp00008j

• Theoretical studies on interactions between low energy electrons and protein-DNA fragments: Valence anions of AT-Amino acids side, Szyperska A, Gajewicz A., Mazurkiewicz K, Leszczynski J., Rak J. Phys. Chem. Chem. Phys., (2011), 13, 19499–19507. https://doi.org/10.1039/C1CP21511F

• Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics. Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski, Stijn Fiase and Patrick Bultinck. Phys. Chem. Chem. Phys., (2011), 13, 20536–20548. https://doi.org/10.1039/c1cp20905a

• QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action. A.G. Artemenko, E.N. Muratov, V.E. Kuz’min, N.N. Muratov, E.V. Varlamova, A.V. Kuz’mina, L.G. Gorb, A. Golius, F.C. Hill, J. Leszczynski and A. Tropsha. SAR QSAR Environ. Res., (2011), 22(5-6), 575-601. https://doi.org/10.1080/1062936X.2011.569950

• Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties. A. Gajewicz, T. Puzyn, B. Rasulev, D. Leszczynska and J. Leszczynski. Nanosci. Nanotech. - Asia, (2011), 53-58. https://doi.org/10.2174/2210681211101010053

• Calibration and applications of the DMP2 method for calculating core electron binding energies. Shim, Jocelyne; Klobukowski, Mariusz; Barysz, Maria; Leszczynski, Jerzy. Physical Chemistry Chemical Physics, (2011), 13(13), 5703-5711. https://doi.org/10.1039/c0cp01591a

• Using Nano-QSAR to Predict the Toxicity of Metal Oxide Nanoparticles. Puzyn, T., Rasulev, B. Gajewicz A., Hu X., Dasari T.P, Michalkova A., Hwang H-M.,  Toropov, A. Leszczynska D., Leszczynski J. Nature Nanotech., (2011), 6, 175-178. https://doi.org/10.1038/NNANO.2011.10

• Use of the International Chemical Identifier for Constructing QSPR-Model of Normal Boiling Points of Acyclic Carbonyl Substances, Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. J. Math. Chem., (2010), 47, 355-369. https://doi.org/10.1007/s10910-009-9574-9

• Structure, Bonding, and Linear Optical Properties of a Series of Silver and Gold Nanorod Clusters: DFT/TDDFT Studies. Liao, M.-S., Bonifassi, P. Leszczynski, J., Ray, P.C., Huang, M.-J., and Watts, J.D.  J. Phys. Chem. A, (2010), 114, 12701-12708. https://doi.org/10.1021/jp105354n

• Guanine in Water Solution: Comprehensive Study of Hydration Cage Versus Continuum Solvation Model. M. K. Shukla, J. Leszczynski. Int. J. Quantum Chem., (2010), 110, 3027-3039. https://doi.org/10.1002/qua.22873

• Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene. Dinadayalane, T.C., Leszczynski, J. Struct. Chem., (2010), 6, 1155-1169. https://doi.org/10.1007/s11224-010-9670-2

• QSAR Modeling of Measured Binding Affinity for Fullerene-Based HIV-1 PR Inhibitors by CORAL, Toropova A.P., Toropov A.A., Benfenati E., Leszczynska D., Leszczynski J. J. Math. Chem., (2010), 48, 959-987. https://doi.org/10.1007/s10910-010-9719-x

• One-Electron Standard Reduction Potentials of Nitroaromatic and Cyclic Nitramine Explosives, Uchimiya M., Gorb L., Isayev O., Qasim M.M., Leszczynski J. Environ. Pollution, (2010), 158, 3048-3053. https://doi.org/10.1016/j.envpol.2010.06.033

• New Insight on Structural Properties of Hydrated Nucleic Acid Bases from Ab Initio Molecular Dynamics, Furmanchuk A., Shishkin O.V., Isayev O., Gorb L., Leszczynski J. Phys. Chem. Chem. Phys., (2010), 12, 9945-9954. https://doi.org/10.1039/c002934c

• Aconitum and Delphinium Alkaloids of Curare-Like Activity. QSAR Analysis and Molecular Docking of Alkaloids into AChBP, Turabekova M.A., Rasulev B.F., Dzhakhangirov F.N., Leszczynska D., Leszczynski J. Eur. J. Med. Chem., (2010), 45, 3885-3894. https://doi.org/10.1016/j.ejmech.2010.05.042

• Nano Meets Bio at the Interface, Leszczynski J. Nature Nanotechnology, (2010), 5, 633-634. https://doi.org/10.1038/nnano.2010.182

• Electron attachment-induced DNA single-strand breaks at the pyrimidine sites. Gu, J., Wang, J., Leszczynski, J. Nucl. Acids Res., (2010), 38, 5280-5290. https://doi.org/10.1093/nar/gkq304

• Density Functional Theory Investigation of Interaction of Zigzag (7,0) Single-Walled Carbon Nanotube with Watson-Crick DNA Base Pairs, Shukla M.K., Dubey M., Zakar E., Namburu R., Leszczynski J, Chem. Phys. Lett., (2010), 496, 128-132. https://doi.org/10.1016/j.cplett.2010.07.042

• Structural Variability and the Nature of Intermolecular Interactions in Watson-Crick B-DNA Base Pairs, Czyznikowska Z., Göra R.W., Zaleśny R., Lipkowski P., Jarzembska K.N., Dominiak P.M., Leszczynski J. J. Phys. Chem. B, (2010), 114, 9629-9644. https://doi.org/10.1021/jp101258q

• The Effect of Ring Annelation to Benzene on Cation-π Interactions: DFT Study, Dinadayalane T.C., Hassan A., Leszczynski J. J. Mol. Struct., (2010), 976, 320-323. https://doi.org/10.1016/j.molstruc.2010.03.084

• Interactions of Nerve Agents with Model Surfaces: Computational Approach, Michalkova A., Leszczynski J. J. Vacuum Sci. Tech. A, (2010), 28, 1010-1017. https://doi.org/10.1116/1.3271148

• Accurate Calculations of Second-Order Electric and Magnetic Properties: Two Ways of Physically Justified Modifications of Basis Sets, Bolshakov V., Rossikhin V., Voronkov E., Okovytyy S., Leszczynski J. Chem. Phys., (2010), 372, 67-71. https://doi.org/10.1016/j.chemphys.2010.04.033

• Ethanolysis of N-substituted Norbornane Epoxyimides: Discovery of Diverse Pathways Depending on Substituent's Character, Petrova T., Tarabara I., Palchikov V., Kasyan L., Kosenkov D., Okovytyy S., Gorb L., Shishkina S., Shishkin O., Leszczynski J. Org. Biomol. Chem., (2010), 8, 2142-2157. https://doi.org/10.1039/b917850c

• New QSPR Equations for Prediction of Aqueous Solubility for Military Compounds, Muratov E.N., Kuz'min V.E., Artemenko A.G., Kovdienko N.A., Gorb L., Hill F., Leszczynski J. Chemosphere, (2010), 79, 887-890. https://doi.org/10.1016/j.chemosphere.2010.02.030

• QSAR Modeling of Acute Toxicity on Mammals Caused by Aromatic Compounds: The Case Study using Oral LD50 for Rats, Rasulev B., Kušić H., Leszczynska D., Leszczynski J., Koprivanac N. J. Envir. Monitor., (2010), 12, 1037-1044. https://doi.org/10.1039/b919489d

• Application of Random Forest and Multiple Linear Regression Techniques to QSPR Prediction of an Aqueous Solubility for Military Compounds, Kovdienko N.A., Polishchuk P.G., Muratov E.N., Artemenko A.G., Kuz'min V.E., Gorb L., Hill F., Leszczynski J. Mol. Inf., (2010), 29, 394-406. https://doi.org/10.1002/minf.201000001

• Effect of Charge Distribution on RDX Adsorption in IRMOF-10, Xiong R., Keffer D.J., Fuentes-Cabrera M., Nicholson D.M., Michalkova A., Petrova T., Leszczynski J., Odbadrakh K., Doss B.L., Lewis J.P. Langmuir, (2010), 26, 5942-5950. https://doi.org/10.1021/la9039013

• Choosing Safe Dispersing Media for C60 Fullerenes by Using Cytotoxicity Tests on the Bacterium Escherichia Coli, Cook S.M., Aker W.G., Rasulev B.F., Hwang H.-M., Leszczynski J., Jenkins, J.J., Shockley V., J. Hazard. Mat., (2010), 176, 367-373. https://doi.org/10.1016/j.jhazmat.2009.11.039

• Hydration of Nucleic Acid Bases: A Car-Parrinello molecular dynamics approach, Furmanchuk A., Isayev O., Shishkin O.V., Gorb L., Leszczynski J. Phys. Chem. Chem. Phys., (2010), 12, 3363-3375. https://doi.org/10.1039/b923930h

• InChI-Based Optimal Descriptors: QSAR Analysis of Fullerene[C60]-based HIV-1 PR Inhibitors by Correlation Balance, Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. Eur. J. Med. Chem., (2010), 45, 1387-1394. https://doi.org/10.1016/j.ejmech.2009.12.037

• Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect, Dinadayalane T.C., Murray J.S., Concha M.C., Politzer P., Leszczynski J. J. Chem. Theor. Comp., (2010), 6, 1351-1357. https://doi.org/10.1021/ct900669t

• Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection, Majumdar D., Roszak S., Leszczynski J. J. Phys. Chem. A, (2010), 114, 4340-4353. https://doi.org/10.1021/jp910472c

• Adsorption of RDX and TATP on IRMOF-1: an Ab Initio Study, Petrova T., Michalkova A., Leszczynski  J. Struct. Chem., (2010), 21, 391-404. https://doi.org/10.1007/s11224-009-9542-9

• TDDFT Study of the Optical Properties of Cy5 and its Derivatives, Bamgbelu A., Wang J., Leszczynski J. J. Phys. Chem. A, (2010), 114, 3551-3555. https://doi.org/10.1021/jp908485z

• Low-Energy-Barrier Proton Transfer Induced by Electron Attachment to the Guanine·Cytosine Base Pair, Szyperska A., Rak J., Leszczynski J., Li X., Ko Y.J., Wang H., Bowen K.H. Chem. Phys. Chem., (2010), 11, 880-888. https://doi.org/10.1002/cphc.200900810

• Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues, Šponer J.E., Vázquez-Mayagoitia Á., Sumpter B.G., Leszczynski J., Šponer J., Otyepka M., Banáš P., Fuentes-Cabrera M. Chem. Eur. J., (2010), 16, 3057-3065. https://doi.org/10.1002/chem.200902068

• Implicit Electrostatic Solvent Model with Continuous Dielectric Permittivity Function, Basilevsky M.V., Grigoriev F.V., Nikitina E.A., Leszczynski, J. J. Phys. Chem. B, (2010), 114, 2457-2466. https://doi.org/10.1021/jp9064399

• Determination of Derivatized Urea in Exhaled Breath Condensate by LC-MS, Quan Z., Purser C., Baker R.C., Dwyer T., Bhagat R., Sheng Y., Leszczynski J. R. J. Chromotodraph. Sci., (2010), 48, 140-144. https://doi.org/10.1093/chromsci/48.2.140

• QSAR Analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines Exhibiting Anticancer Activity by Optimal SMILES-based Descriptors, Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. J. Math. Chem., (2010), 47, 647-666. https://doi.org/10.1007/s10910-009-9593-6

• SMILES-Based Optimal Descriptors: QSAR Analysis of Fullerene-Based HIV-1 PR Inhibitors by Means of Balance of Correlations, Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. J. Comp. Chem., (2010), 31(2), 381-92.  https://doi.org/10.1002/jcc.21333

• Local and global electronic effects in single and double boron-doped carbon nanotubes. Saloni, J., Kolodziejczyk, W., Roszak, S., Majumdar, D., Hill Jr., G., Leszczynski, J. J. Phys. Chem. C, (2010), 114, 1528-1533. https://doi.org/10.1021/jp910625w

• Comprehensive Analysis of DNA Strand Breaks at the Guanosine Site Induced by Low-Energy Electron Attachment, Gu J., Wang J., Leszczynski J. Chem. Phys. Phys. Chem., (2010), 11, 175-181. https://doi.org/10.1002/cphc.200900656

• Exploration of Density Functional Methods for One-Electron Reduction Potential of Nitrobenzenes, Zubatyuk R.I., Gorb L., Shishkin O.V., Qasim M.O., Leszczynski J. J. Comput. Chem., (2010), 31, 144-150. https://doi.org/10.1002/jcc.21301

• Unusual complexes of trapped methanol with azacryptands. Md. A. Hossain, M. A. Saeed, G. Gryn’ova, D. R. Powell, J. Leszczynski. Cryst. Eng. Comm., (2010), 12, 4042-4044. https://doi.org/10.1039/C0CE00162G

• DFT Study on Tautomerism of Dihydro-2H-1,5-benzodiazepin-2-ones and Dihydro-2H-1,5-benzodiazepine-2-thiones, Okovytyy S.I., Sviatenko L.K., Gaponov A.A., Kasyan L.I., Tarabara I.N., Leszczynski J. Eur. J. Org. Chem., (2010), 2, 280-291. https://doi.org/10.1002/ejoc.200900689

• Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study, M. K. Shukla, J. Leszczynski. Mol. Phys., (2010), 108, 3131-3146. https://doi.org/10.1080/00268976.2010.496741

• Interaction of Nucleic Acid Bases and Watson-Crick Base Pairs with Fullerene: Computational Study, Shukla, M.K., Dubey, M., Zakar, E., Namburu, R., Leszczynski, J. Chem. Phys. Lett., (2010), 493, 130-134. https://doi.org/10.1016/j.cplett.2010.05.032

• Interactions of Cyclotrimethylene Trinitramine (RDX) with Metal-Organic Framework IRMOF-1, Odbadrakh K., Lewis J.P., Nicholson D.M., Petrova T., Michalkova A., Leszczynski J. J. Phys. Chem. C, (2010), 114, 3732-3736. https://doi.org/10.1021/jp905459h

• Evaluation of Functionalized Isoreticular Metal Organic Frameworks (IRMOFs) as Smart Nanoporous Preconcentrators of RDX, Xiong R., Odbadrakh K., Michalkova A., Luna J.P., Petrova T., Keffer D.J., Nicholson D.M., Fuentes-Cabrera M.A., Lewis J.P., Leszczynski J. Sensors Actuators B, (2010), 148, 459-468. https://doi.org/10.1016/j.snb.2010.05.064