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Jerzy Leszczynski
Title Professor of Chemistry, ICN Director
Faculty Rank
Degree PhD, Professor
Institution Jackson State University
Department Chemistry and Biochemistry
Clusters Informatics
Address
PO Box 17910, Dept. of Chem. and Biochem., JSU
1400 J. R. Lynch Street
City Jackson
State MS
Postal Code 39217
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Fax
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Awards and Honors icon

1992 AT&T Outstanding Faculty Award
1992 Rutgers University Petroleum Research Fund Visiting Faculty Fellow
1995 Member of the Executive Committee for the International Society of Quantum Biology and Pharmacology
1995 Jackson State University Outstanding Faculty of the Year, Higher Education Appreciation Day, Working for Academic Excellence
1996 STA Fellowship awarded by the Research Development Corporation of Japan
2001 the University of Minnesota, Army High Performance Computing Research Center Portfolio Coordinator for Chemical – Biological Defense and Environmental Modeling
2001 Jackson State University Presidential Distinguished Scholar Award
2001 the University of Minnesota, Army High Performance Computing Research Center Team Coordinator for Environmental Science
2001 White House Millennium HBCU Award for Science and Technology
2002 Appears in “The Roll of Honor of the Polish Science,” Osrodek Przetwarzania Informacji, Poland
2002 Guest Professorship, Chinese Academy of Sciences, Shanghai
2002 Member of Research Board of Advisors for American Biographical Institute
2002 Member of the European Academy of Sciences
2003 Distinguished Faculty Fellow, 2003 ONR-ASEE Summer Faculty Research Program
2003 Dnipropetrovsk National University Honorary Doctorate
2003 Honorary Member, International Academy of Engineering
2003 , Prydniprovsk State Academy of Civil Engineering Medal for Distinguished Scientific Services
2003 Member, Ukrainian Ecological Academy of Sciences
2004 Wroclaw University of Technology Honorary Professorship
2004 Member, European Academy of Sciences, Arts and Humanities
2004 Jackson State University Million Dollar Grantsmanship Award
2004 ACS Mississippi Section Outstanding Mississippi Chemist
2004 Jackson State University The Most Published Faculty in College of Science, Engineering and Technology Award
2005 Jackson State University Faculty Research Productivity Award
2006 25th US Army Research Conference Best Paper Award
2006 Wroclaw University of Technology Distinguished Alumni Award
2006 Jackson State University Two Million Dollar Grantsmanship Award
2007 Polish Chemical Society The Maria Sklodowska-Curie’s Medal (Medal for prominent chemists working permanently abroad)
2008 Jackson State University The Dag Mammarskjold Award (for individual contributions to global understanding)
2009 Honorary Professorship, Chongqing Normal University
2009 Member of Advisory Committee for the NSF Directorate of Mathematical and Physical Sciences
2010 Presidential Award for Excellence in Science, Mathematics, and Engineering Mentoring
2010 Professor – scientific title awarded by the President of the Republic of Poland, 2010
2011 NSF Advisory Committee on the Merit Review Process, Member
2011 National Academy of Inventors, Member
2011 National Science Board Task Force on Unsolicited Mild-Scale Research, Member
2012 Jackson State University High Grant Award Winner

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1. Kapusta K, Sizochenko N, Karabulut S, Okovytyy S, Voronkov E, Leszczynski J. QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors. J Mol Model. 2018 Feb 17; 24(3):59.
2. Golius A, Gorb L, Isayev O, Leszczynski J. Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations. J Biomol Struct Dyn. 2018 Jan 19; 1-9.
3. Sizochenko N, Mikolajczyk A, Jagiello K, Puzyn T, Leszczynski J, Rasulev B. How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach. Nanoscale. 2018 Jan 03; 10(2):582-591.
4. Mirchi A, Sizochenko N, Dinadayalane T, Leszczynski J. 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-p Interactions Revealed by DFT Study. J Phys Chem A. 2017 Nov 22; 121(46):8927-8938.
5. Labidi H, Pinto HP, Leszczynski J, Riedel D. Exploiting a single intramolecular conformational switching Ni-TPP molecule to probe charge transfer dynamics at the nanoscale on bare Si(100)-2 × 1. Phys Chem Chem Phys. 2017 Nov 01; 19(42):28982-28992.
6. Sizochenko N, Leszczynska D, Leszczynski J. Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms. Nanomaterials (Basel). 2017 Oct 16; 7(10).
7. Copeland C, Menon O, Majumdar D, Roszak S, Leszczynski J. Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers. Phys Chem Chem Phys. 2017 Sep 20; 19(36):24866-24878.
8. Portis B, Mirchi A, Emami Khansari M, Pramanik A, Johnson CR, Powell DR, Leszczynski J, Hossain MA. An Ideal C3-Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by m-Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors. ACS Omega. 2017 Sep 30; 2(9):5840-5849.
9. Ahmed L, Rasulev B, Kar S, Krupa P, Mozolewska MA, Leszczynski J. Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose. Nanoscale. 2017 Jul 27; 9(29):10263-10276.
10. Emami Khansari M, Mirchi A, Pramanik A, Johnson CR, Leszczynski J, Hossain MA. Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding. Sci Rep. 2017 Jul 20; 7(1):6032.
11. Kar S, Sepúlveda MS, Roy K, Leszczynski J. Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling. Chemosphere. 2017 Oct; 184:514-523.
12. Gooch A, Sizochenko N, Rasulev B, Gorb L, Leszczynski J. In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study. Environ Toxicol Chem. 2017 08; 36(8):2227-2233.
13. Toropova AP, Toropov AA, Leszczynska D, Leszczynski J. CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2). Ecotoxicol Environ Saf. 2017 May; 139:404-407.
14. Pham HT, Majumdar D, Leszczynski J, Nguyen MT. 4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model. Phys Chem Chem Phys. 2017 Jan 25; 19(4):3115-3124.
15. Watkins M, Sizochenko N, Moore Q, Golebiowski M, Leszczynska D, Leszczynski J. Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis. J Mol Model. 2017 Feb; 23(2):39.
16. Kar S, Leszczynski J. Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective. Curr Drug Metab. 2017; 18(12):1106-1122.
17. Jagiello K, Grzonkowska M, Swirog M, Ahmed L, Rasulev B, Avramopoulos A, Papadopoulos MG, Leszczynski J, Puzyn T. Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives. J Nanopart Res. 2016; 18(9):256.
18. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Shukla MK, Okovytyy SI, Hovorun D, Leszczynski J. In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation. Environ Sci Technol. 2016 Sep 20; 50(18):10039-46.
19. Toropova AP, Toropov AA, Veselinovic AM, Veselinovic JB, Leszczynska D, Leszczynski J. Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna. Environ Toxicol Chem. 2016 11; 35(11):2691-2697.
20. Yilmaz V, Yilmaz H, Arslan Z, Leszczynski J. Novel Imprinted Polymer for the Preconcentration of Cadmium with Determination by Inductively Coupled Plasma Mass Spectrometry. Anal Lett. 2017; 50(3):482-499.
21. Gu J, Wang J, Leszczynski J. Electron interaction with a DNA duplex: dCpdC:dGpdG. Phys Chem Chem Phys. 2016 05 21; 18(19):13657-65.
22. Haque SA, Saeed MA, Jahan A, Wang J, Leszczynski J, Hossain MA. Experimental and Theoretical Aspects of Anion Complexes with a Thiophene-Based Cryptand. Comments Mod Chem A Comments Inorg Chem. 2016; 36(6):305-326.
23. Watkins M, Sizochenko N, Rasulev B, Leszczynski J. Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach. J Mol Model. 2016 Mar; 22(3):55.
24. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Leszczynski J. Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. J Comput Chem. 2016 May 15; 37(13):1206-13.
25. Golius A, Gorb L, Michalkova Scott A, Hill FC, Shukla M, Goins AB, Johnson DR, Leszczynski J. Experimental and computational study of membrane affinity for selected energetic compounds. Chemosphere. 2016 Apr; 148:322-7.
26. Sviatenko LK, Gorb L, Shukla MK, Seiter JM, Leszczynska D, Leszczynski J. 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. Chemosphere. 2016 Apr; 148:294-9.
27. Kar S, Gajewicz A, Roy K, Leszczynski J, Puzyn T. Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR. Ecotoxicol Environ Saf. 2016 Apr; 126:238-244.
28. Antypenko O, Kovalenko S, Rasulev B, Leszczynski J. Synthesis of 6-N-R-Tetrazolo[1,5-c]quinazolin-5(6H)-ones and Their Anticancer Activity. Acta Chim Slov. 2016; 63(3):638-45.
29. Toropova AP, Toropov AA, Veselinovic AM, Veselinovic JB, Benfenati E, Leszczynska D, Leszczynski J. Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions. Ecotoxicol Environ Saf. 2016 Feb; 124:32-36.
30. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Leszczynski J. 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. J Phys Chem A. 2015 Jul 23; 119(29):8139-45.
31. Yilmaz H, Rasulev B, Leszczynski J. Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach. Nanomaterials (Basel). 2015 May 12; 5(2):778-791.
32. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Okovytyy SI, Leszczynski J. Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation. Chemosphere. 2015 Sep; 134:31-8.
33. Golbamaki N, Rasulev B, Cassano A, Robinson RL, Benfenati E, Leszczynski J, Cronin MT. Correction: Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. Nanoscale. 2015 Apr 14; 7(14):6388.
34. Yilmaz H, Sizochenko N, Rasulev B, Toropov A, Guzel Y, Kuz'min V, Leszczynska D, Leszczynski J. Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches. J Food Drug Anal. 2015 Jun; 23(2):168-175.
35. Sviatenko LK, Isayev O, Gorb L, Hill FC, Leszczynska D, Leszczynski J. 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. J Comput Chem. 2015 May 30; 36(14):1029-35.
36. Golbamaki N, Rasulev B, Cassano A, Marchese Robinson RL, Benfenati E, Leszczynski J, Cronin MT. Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. Nanoscale. 2015 Feb 14; 7(6):2154-98.
37. Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. QSAR model as a random event: A case of rat toxicity. Bioorg Med Chem. 2015 Mar 15; 23(6):1223-30.
38. Paytakov G, Dinadayalane T, Leszczynski J. Toward selection of efficient density functionals for van der Waals molecular complexes: comparative study of C-H···p and N-H···p interactions. J Phys Chem A. 2015 Feb 19; 119(7):1190-200.
39. Khansari ME, Johnson CR, Basaran I, Nafis A, Wang J, Leszczynski J, Hossain MA. 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. RSC Adv. 2015; 5(23):17606-17614.
40. Ahmed L, Rhaman MM, Mendy JS, Wang J, Fronczek FR, Powell DR, Leszczynski J, Hossain MA. Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle. J Phys Chem A. 2015 Jan 15; 119(2):383-94.
41. Toropov AA, Toropova AP, Veselinovic AM, Veselinovic JB, Nesmerak K, Raska I, Duchowicz PR, Castro EA, Kudyshkin VO, Leszczynska D, Leszczynski J. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application. Comb Chem High Throughput Screen. 2015; 18(4):376-86.
42. Gajewicz A, Cronin MT, Rasulev B, Leszczynski J, Puzyn T. Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across. Nanotechnology. 2015 Jan 09; 26(1):015701.
43. Sizochenko N, Rasulev B, Gajewicz A, Kuz'min V, Puzyn T, Leszczynski J. From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles. Nanoscale. 2014 Nov 21; 6(22):13986-93.
44. Toropova AP, Toropov AA, Rallo R, Leszczynska D, Leszczynski J. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. Ecotoxicol Environ Saf. 2015 Feb; 112:39-45.
45. Toropova AP, Toropov AA, Benfenati E, Korenstein R, Leszczynska D, Leszczynski J. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides. Environ Sci Pollut Res Int. 2015 Jan; 22(1):745-57.
46. Toropova AP, Toropov AA, Benfenati E, Puzyn T, Leszczynska D, Leszczynski J. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles. Ecotoxicol Environ Saf. 2014 Oct; 108:203-9.
47. Roszak R, Roszak S, Majumdar D, Firlej L, Kuchta B, Leszczynski J. Unique bonding nature of carbon-substituted Be2 dimer inside the carbon (sp(2)) network. J Phys Chem A. 2014 Jul 31; 118(30):5727-33.
48. Gajewicz A, Schaeublin N, Rasulev B, Hussain S, Leszczynska D, Puzyn T, Leszczynski J. Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: hints from nano-QSAR studies. Nanotoxicology. 2015 May; 9(3):313-25.
49. Kar S, Gajewicz A, Puzyn T, Roy K, Leszczynski J. Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach. Ecotoxicol Environ Saf. 2014 Sep; 107:162-9.
50. Turabekova M, Rasulev B, Theodore M, Jackman J, Leszczynska D, Leszczynski J. Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors. Nanoscale. 2014 Apr 07; 6(7):3488-95.
51. Chomicz L, Furmanchuk A, Leszczynski J, Rak J. Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine. Phys Chem Chem Phys. 2014 Apr 14; 16(14):6568-74.
52. Paytakov G, Gorb L, Stepanyugin A, Samiylenko S, Hovorun D, Leszczynski J. Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents. J Mol Model. 2014 Mar; 20(3):2115.
53. Rhaman MM, Ahmed L, Wang J, Powell DR, Leszczynski J, Hossain MA. Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water. Org Biomol Chem. 2014 Apr 07; 12(13):2045-8.
54. He X, Aker WG, Leszczynski J, Hwang HM. Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems. J Food Drug Anal. 2014 Mar; 22(1):128-146.
55. Hassan A, Dinadayalane TC, Grabowski SJ, Leszczynski J. Structural, energetic, spectroscopic and QTAIM analyses of cation-p interactions involving mono- and bi-cyclic ring fused benzene systems. Phys Chem Chem Phys. 2013 Dec 28; 15(48):20839-56.
56. Toropov AA, Toropova AP, Raska I, Leszczynska D, Leszczynski J. Comprehension of drug toxicity: software and databases. Comput Biol Med. 2014 Feb; 45:20-5.
57. Zubatiuk TA, Shishkin OV, Gorb L, Hovorun DM, Leszczynski J. 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. Phys Chem Chem Phys. 2013 Nov 07; 15(41):18155-66.
58. Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to adenine: a self-catalytic mechanism for an abiotic approach. J Phys Chem B. 2013 Nov 14; 117(45):14039-45.
59. Ahmed L, Rasulev B, Turabekova M, Leszczynska D, Leszczynski J. Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations. Org Biomol Chem. 2013 Sep 21; 11(35):5798-808.
60. Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process. J Phys Chem B. 2013 Aug 15; 117(32):9333-42.
61. Lv W, Chen Y, Li D, Chen X, Leszczynski J. Methyl-triclosan binding to human serum albumin: multi-spectroscopic study and visualized molecular simulation. Chemosphere. 2013 Oct; 93(6):1125-30.
62. Toropov AA, Toropova AP, Puzyn T, Benfenati E, Gini G, Leszczynska D, Leszczynski J. QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells. Chemosphere. 2013 Jun; 92(1):31-7.
63. Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to purine: an energetically viable mechanistic reaction pathway. J Phys Chem B. 2013 Feb 28; 117(8):2314-20.
64. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J, De Nucci G. QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea. Biochem Biophys Res Commun. 2013 Mar 08; 432(2):214-25.
65. Cato MA, Majumdar D, Roszak S, Leszczynski J. Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers - Role of Low-Frequency Hydrogen-Bond Vibrations. J Chem Theory Comput. 2013 Feb 12; 9(2):1016-26.
66. Sviatenko LK, Gorb L, Hill FC, Leszczynski J. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. J Comput Chem. 2013 May 15; 34(13):1094-100.
67. Dinadayalane TC, Paytakov G, Leszczynski J. Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. J Mol Model. 2013 Jul; 19(7):2855-64.
68. Toropov AA, Toropova AP, Rasulev BF, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs. Curr Drug Saf. 2012 Sep; 7(4):257-61.
69. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents. Anticancer Agents Med Chem. 2012 Sep; 12(7):807-17.
70. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPR model of water solubility based on local and global SMILES attributes. Chemosphere. 2013 Jan; 90(2):877-80.
71. Toropov AA, Toropova AP, Benfenati E, Gini G, Puzyn T, Leszczynska D, Leszczynski J. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. Chemosphere. 2012 Nov; 89(9):1098-102.
72. Gajewicz A, Rasulev B, Dinadayalane TC, Urbaszek P, Puzyn T, Leszczynska D, Leszczynski J. Advancing risk assessment of engineered nanomaterials: application of computational approaches. Adv Drug Deliv Rev. 2012 Dec; 64(15):1663-93.
73. Wang J, Gu J, Leszczynski J. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. J Comput Chem. 2012 Jul 15; 33(19):1587-93.
74. Wang J, Gu J, Leszczynski J. Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions. Chem Commun (Camb). 2012 Apr 14; 48(30):3626-8.
75. Sviatenko L, Gorb L, Hovorun D, Leszczynski J. Interaction of 2'-deoxyadenosine with cis-2-butene-1,4-dial: computational approach to analysis of multistep chemical reactions. J Phys Chem A. 2012 Mar 08; 116(9):2333-42.
76. Primera-Pedrozo OM, Arslan Z, Rasulev B, Leszczynski J. Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands. Nanoscale. 2012 Feb 21; 4(4):1312-20.
77. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes. Anticancer Agents Med Chem. 2011 Dec; 11(10):974-82.
78. Rasulev B, Turabekova M, Gorska M, Kulig K, Bielejewska A, Lipkowski J, Leszczynski J. Use of quantitative structure-enantioselective retention relationship for the liquid chromatography chiral separation prediction of the series of pyrrolidin-2-one compounds. Chirality. 2012 Jan; 24(1):72-7.
79. Szyperska A, Gajewicz A, Mazurkiewicz K, Leszczynski J, Rak J. Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes. Phys Chem Chem Phys. 2011 Nov 21; 13(43):19499-507.
80. Ford-Green J, Isayev O, Gorb L, Perkins EJ, Leszczynski J. Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor. J Mol Model. 2012 Apr; 18(4):1273-84.
81. Omelchenko IV, Shishkin OV, Gorb L, Leszczynski J, Fias S, Bultinck P. Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics. Phys Chem Chem Phys. 2011 Dec 14; 13(46):20536-48.
82. Wang J, Gu J, Leszczynski J. The electronic spectra of the sandwich stacked PFBT: a theoretical study. J Phys Chem A. 2011 Jun 23; 115(24):6376-82.
83. Sviatenko L, Isayev O, Gorb L, Hill F, Leszczynski J. Toward robust computational electrochemical predicting the environmental fate of organic pollutants. J Comput Chem. 2011 Jul 30; 32(10):2195-203.
84. Michalkova A, Tulyani S, Beals J, Leszczynski J. Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene). J Mol Model. 2012 Jan; 18(1):239-50.
85. Saloni J, Kadlubanski P, Roszak S, Majumdar D, Hill G, Leszczynski J. The evolution of bonding and thermodynamic properties of boron-doped small carbon clusters: an ab initio study. Chemphyschem. 2011 May 09; 12(7):1358-66.
86. Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane. Phys Chem Chem Phys. 2011 Apr 14; 13(14):6649-56.
87. Puzyn T, Rasulev B, Gajewicz A, Hu X, Dasari TP, Michalkova A, Hwang HM, Toropov A, Leszczynska D, Leszczynski J. Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. Nat Nanotechnol. 2011 Mar; 6(3):175-8.
88. Shim J, Klobukowski M, Barysz M, Leszczynski J. Calibration and applications of the ?MP2 method for calculating core electron binding energies. Phys Chem Chem Phys. 2011 Apr 07; 13(13):5703-11.
89. Furmanchuk A, Isayev O, Gorb L, Shishkin OV, Hovorun DM, Leszczynski J. Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. Phys Chem Chem Phys. 2011 Mar 14; 13(10):4311-7.
90. Kholod YA, Gryn'ova G, Gorb L, Hill FC, Leszczynski J. Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation. Chemosphere. 2011 Apr; 83(3):287-94.
91. Liao MS, Bonifassi P, Leszczynski J, Ray PC, Huang MJ, Watts JD. Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies. J Phys Chem A. 2010 Dec 09; 114(48):12701-8.
92. Furmanchuk A, Shishkin OV, Isayev O, Gorb L, Leszczynski J. New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics. Phys Chem Chem Phys. 2010 Sep 07; 12(33):9945-54.
93. Kovdienko NA, Polishchuk PG, Muratov EN, Artemenko AG, Kuz'min VE, Gorb L, Hill F, Leszczynski J. Application of Random Forest and Multiple Linear Regression Techniques to QSPR Prediction of an Aqueous Solubility for Military Compounds. Mol Inform. 2010 May 17; 29(5):394-406.
94. Rasulev B, Kusic H, Leszczynska D, Leszczynski J, Koprivanac N. QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats. J Environ Monit. 2010 May; 12(5):1037-44.
95. Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J. Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach. Phys Chem Chem Phys. 2010 Apr 14; 12(14):3363-75.
96. Majumdar D, Roszak S, Leszczynski J. 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. J Phys Chem A. 2010 Apr 01; 114(12):4340-53.
97. Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives. Mol Divers. 2011 Feb; 15(1):249-56.
98. Bamgbelu A, Wang J, Leszczynski J. TDDFT study of the optical properties of Cy5 and its derivatives. J Phys Chem A. 2010 Mar 18; 114(10):3551-5.
99. Quan Z, Purser C, Baker RC, Dwyer T, Bhagat R, Sheng Y, Leszczynski JR. Determination of derivatized urea in exhaled breath condensate by LC-MS. J Chromatogr Sci. 2010 Feb; 48(2):140-4.
100. Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations. J Comput Chem. 2010 Jan 30; 31(2):381-92.
101. Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance. Eur J Med Chem. 2010 Apr; 45(4):1387-94.
102. Hossain MA, Saeed MA, Gryn'ova G, Powell DR, Leszczynski J. Unusual complexes of trapped methanol with azacryptands. CrystEngComm. 2010 Jan 01; 2010(12):4042-4044.
103. Kholod YA, Muratov EN, Gorb LG, Hill FC, Artemenko AG, Kuz'min VE, Qasim M, Leszczynski J. Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds. Environ Sci Technol. 2009 Dec 15; 43(24):9208-15.
104. Cook SM, Aker WG, Rasulev BF, Hwang HM, Leszczynski J, Jenkins JJ, Shockley V. Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli. J Hazard Mater. 2010 Apr 15; 176(1-3):367-73.
105. Puzyn T, Leszczynska D, Leszczynski J. Toward the development of "nano-QSARs": advances and challenges. Small. 2009 Nov; 5(22):2494-509.
106. Okovytyy SI, Sviatenko LK, Gaponov AO, Tarabara IN, Kasyan LI, Leszczynski J. Comprehensive DFT and MP2 level investigations of reaction of 2,3-dihydro-1,5-benzodiazepine-2-thiones with hydrazine. J Phys Chem A. 2009 Oct 22; 113(42):11376-81.
107. Wang J, Gu J, Leszczynski J. Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study. J Phys Chem A. 2009 Sep 24; 113(38):10224-30.
108. Kosenkov D, Kholod YA, Gorb L, Shishkin OV, Kuramshina GM, Dovbeshko GI, Leszczynski J. Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate. J Phys Chem A. 2009 Aug 20; 113(33):9386-95.
109. Kosenkov D, Kholod Y, Gorb L, Shishkin O, Hovorun DM, Mons M, Leszczynski J. Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine. J Phys Chem B. 2009 Apr 30; 113(17):6140-50.
110. Dinadayalane TC, Leszczynski J. In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H...pi interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results. J Chem Phys. 2009 Feb 28; 130(8):081101.
111. Grabowski SJ, Krygowski TM, Leszczynski J. An analysis of substituent effects in ethane derivatives: the quantum theory of atoms in molecules approach. J Phys Chem A. 2009 Feb 12; 113(6):1105-10.
112. Kusic H, Rasulev B, Leszczynska D, Leszczynski J, Koprivanac N. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study. Chemosphere. 2009 May; 75(8):1128-34.
113. Rao JS, Dinadayalane TC, Leszczynski J, Sastry GN. Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+. J Phys Chem A. 2008 Dec 18; 112(50):12944-53.
114. Isayev O, Gorb L, Qasim M, Leszczynski J. Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20. J Phys Chem B. 2008 Sep 04; 112(35):11005-13.
115. Dinadayalane TC, Afanasiev D, Leszczynski J. Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity. J Phys Chem A. 2008 Aug 28; 112(34):7916-24.
116. Toropov AA, Rasulev BF, Leszczynski J. QSAR modeling of acute toxicity by balance of correlations. Bioorg Med Chem. 2008 Jun 01; 16(11):5999-6008.
117. Karamanis P, Leszczynski J. Correlations between bonding, size, and second hyperpolarizability (gamma) of small semiconductor clusters: ab initio study on Al(n)P(n) clusters with n=2, 3, 4, 6, and 9. J Chem Phys. 2008 Apr 21; 128(15):154323.
118. Shukla MK, Leszczynski J. Hydration-dependent structural deformation of guanine in the electronic singlet excited state. J Phys Chem B. 2008 Apr 24; 112(16):5139-52.
119. Wang J, Gu J, Leszczynski J. Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin. J Phys Chem B. 2008 Mar 20; 112(11):3485-94.
120. Shukla MK, Dubey M, Leszczynski J. Theoretical investigation of electronic structures and properties of C60-gold nanocontacts. ACS Nano. 2008 Feb; 2(2):227-34.
121. Doskocz M, Roszak S, Majumdar D, Doskocz J, Gancarz R, Leszczynski J. Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition. J Phys Chem A. 2008 Mar 13; 112(10):2077-81.
122. Turabekova MA, Rasulev BF, Levkovich MG, Abdullaev ND, Leszczynski J. Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies. Comput Biol Chem. 2008 Apr; 32(2):88-101.
123. Wielgus P, Majumdar D, Roszak S, Leszczynski J. Structure and properties of the low-lying electronic states of CeC(2) and CeC(2)(+). J Chem Phys. 2007 Sep 28; 127(12):124307.
124. Saloni J, Roszak S, Miller M, Leszczynski J. Thermodynamic studies of bromine-iodine competition in the formation of NaSnXYZ (X, Y, Z, = Br or I) complexes. J Phys Chem A. 2007 Sep 20; 111(37):9139-44.
125. Shukla MK, Leszczynski J. Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review. J Biomol Struct Dyn. 2007 Aug; 25(1):93-118.
126. Isayev O, Gorb L, Leszczynski J. Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? J Comput Chem. 2007 Jul 15; 28(9):1598-1609.
127. Wang S, Sheng Y, Feng M, Leszczynski J, Wang L, Tachikawa H, Yu H. Light-induced cytotoxicity of 16 polycyclic aromatic hydrocarbons on the US EPA priority pollutant list in human skin HaCaT keratinocytes: relationship between phototoxicity and excited state properties. Environ Toxicol. 2007 Jun; 22(3):318-27.
128. Isayev O, Gorb L, Zilberberg I, Leszczynski J. Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study. J Phys Chem A. 2007 May 10; 111(18):3571-6.
129. Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J. Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study. J Phys Chem B. 2007 Apr 05; 111(13):3476-80.
130. Wang J, Gu J, Leszczynski J, Feliks M, Sokalski WA. Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study. J Phys Chem B. 2007 Mar 08; 111(9):2404-8.
131. Toropov AA, Leszczynska D, Leszczynski J. Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. Comput Biol Chem. 2007 Apr; 31(2):127-8.
132. Allen RN, Lipkowski P, Shukla MK, Leszczynski J. Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+). Spectrochim Acta A Mol Biomol Spectrosc. 2007 Nov; 68(3):639-45.
133. Doskocz J, Doskocz M, Roszak S, Soloducho J, Leszczynski J. Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers. J Phys Chem A. 2006 Dec 28; 110(51):13989-94.
134. Szymczak JJ, Urban J, Roszak S, Leszczynski J. The nature of variations of ammonia proton affinity in an argon environment. J Phys Chem A. 2006 Dec 07; 110(48):13099-105.
135. Saloni J, Roszak S, Miller M, Leszczynski J. Theoretical thermodynamics and the nature of interactions of the quasi-binary NaCl-SnCl(2) system. J Phys Chem A. 2006 Nov 16; 110(45):12535-9.
136. Wang J, Gu J, Leszczynski J. A model study of interactions between TcAChE peripheral site segment Tyr70Val71 and loop 1 of Fasciculin 2. J Biomol Struct Dyn. 2006 Oct; 24(2):139-48.
137. Lipkowski P, Grabowski SJ, Leszczynski J. Properties of the halogen-hydride interaction: an ab initio and "atoms in molecules" analysis. J Phys Chem A. 2006 Aug 31; 110(34):10296-302.
138. Forde GK, Forde AE, Hill G, Ford A, Nazario A, Leszczynski J. Comprehensive study of the effects of methylation on tautomeric equilibria of nucleic acid bases. J Phys Chem B. 2006 Aug 10; 110(31):15564-71.
139. Majumdar D, Roszak S, Leszczynski J. Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity. J Phys Chem B. 2006 Jul 13; 110(27):13597-607.
140. Saloni J, Roszak S, Hilpert K, Popovic A, Miller M, Leszczynski J. Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln = Ce, Lu). Inorg Chem. 2006 May 29; 45(11):4508-17.
141. Ziólkowski M, Grabowski SJ, Leszczynski J. Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses. J Phys Chem A. 2006 May 25; 110(20):6514-21.
142. Isayev O, Rasulev B, Gorb L, Leszczynski J. Structure-toxicity relationships of nitroaromatic compounds. Mol Divers. 2006 May; 10(2):233-45.
143. Allen RN, Shukla MK, Burda JV, Leszczynski J. Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations. J Phys Chem A. 2006 May 11; 110(18):6139-44.
144. Grabowski SJ, Sokalski WA, Leszczynski J. The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study. J Phys Chem A. 2006 Apr 13; 110(14):4772-9.
145. Wang J, Gu J, Leszczynski J. Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study. J Phys Chem B. 2006 Apr 13; 110(14):7567-73.
146. Grabowski SJ, Sokalski WA, Dyguda E, Leszczynski J. Quantitative classification of covalent and noncovalent H-bonds. J Phys Chem B. 2006 Apr 06; 110(13):6444-6.
147. Grabowski SJ, Dubis AT, Palusiak M, Leszczynski J. Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa). J Phys Chem B. 2006 Mar 30; 110(12):5875-82.
148. Podolyan Y, Gorb L, Leszczynski J. Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base. J Phys Chem A. 2005 Nov 17; 109(45):10445-50.
149. Dinadayalane TC, Gayatri G, Sastry GN, Leszczynski J. Competitive Diels-Alder reactions: cyclopentadiene and phospholes with butadiene. J Phys Chem A. 2005 Oct 20; 109(41):9310-23.
150. Shukla MK, Leszczynski J. Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study. J Phys Chem B. 2005 Sep 15; 109(36):17333-9.
151. Shukla MK, Leszczynski J. Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study. J Phys Chem A. 2005 Sep 01; 109(34):7775-80.
152. Ray PC, Leszczynski J. Two-photon absorption and first nonlinear optical properties of ionic octupolar molecules: structure-function relationships and solvent effects. J Phys Chem A. 2005 Aug 04; 109(30):6689-96.
153. Gora RW, Grabowski SJ, Leszczynski J. Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study. J Phys Chem A. 2005 Jul 28; 109(29):6397-405.
154. Wang J, Gu J, Leszczynski J. Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study. J Phys Chem B. 2005 Jul 21; 109(28):13761-9.
155. Gorb L, Kaczmarek A, Gorb A, Sadlej AJ, Leszczynski J. Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study. J Phys Chem B. 2005 Jul 21; 109(28):13770-6.
156. Grabowski SJ, Sokalski WA, Leszczynski J. How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions. J Phys Chem A. 2005 May 19; 109(19):4331-41.
157. Wang J, Roszak S, Gu J, Leszczynski J. Comprehensive global energy minimum modeling of the sarin-serine adduct. J Phys Chem B. 2005 Jan 20; 109(2):1006-14.
158. Gorb L, Podolyan Y, Dziekonski P, Sokalski WA, Leszczynski J. Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study. J Am Chem Soc. 2004 Aug 18; 126(32):10119-29.
159. Shukla MK, Leszczynski J. TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach. J Comput Chem. 2004 Apr 15; 25(5):768-78.
160. Sheng Y, Roszak S, Leszczynski J. Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes. J Chem Phys. 2004 Mar 01; 120(9):4324-32.
161. Kozhin M, Yanov I, Leszczynski J. Network visualization system for computational chemistry. J Comput Chem. 2003 Oct; 24(13):1678-88.
162. Flood A, Hubbard C, Forde G, Hill G, Gorb L, Leszczynski J. Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair. J Biomol Struct Dyn. 2003 Oct; 21(2):297-302.
163. Tchounwou PB, Newsome C, Glass K, Centeno JA, Leszczynski J, Bryant J, Okoh J, Ishaque A, Brower M. Environmental toxicology and health effects associated with dinitrotoluene exposure. Rev Environ Health. 2003 Jul-Sep; 18(3):203-29.
164. Forde G, Flood A, Salter L, Hill G, Gorb L, Leszczynski J. Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair. J Biomol Struct Dyn. 2003 Jun; 20(6):811-7.
165. Forde G, Gorb L, Shiskin O, Flood A, Hubbard C, Hill G, Leszczynski J. Molecular structure and properties of protonated and methylated derivatives of cytosine. J Biomol Struct Dyn. 2003 Jun; 20(6):819-28.
166. Dong S, Fu PP, Shirsat RN, Hwang HM, Leszczynski J, Yu H. UVA light-induced DNA cleavage by isomeric methylbenz[a]anthracenes. Chem Res Toxicol. 2002 Mar; 15(3):400-7.

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1. Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati , Giuseppina Gini , Danuta Leszczynska, Jerzy Leszczynski. Chemosphere. CORAL: QSPR model of water solubility based on local and global SMILES attributes. 2013; 90:877–880.
2. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski. Chemometrics and Intelligent Laboratory Systems. CORAL: Models of toxicity of binary mixtures. 2012; 119:39–43.
3. Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Tomasz Puzyn , Danuta Leszczynska, Jerzy Leszczynski. Chemosphere. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. 2012; 89:1098–1102.
4. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati , Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski. Chemometrics and Intelligent Laboratory Systems. CORAL: Quantitative models for estimating bioconcentration factor of organic compounds. 2012; 118:70–73.
5. D. Majumdar, Szczepan Roszak, and Jerzy Leszczynski. The Canadian Journal of Chemical Engineering. Theoretical Studies on the Structure and Electronic Properties of Cubic Gold Nanoclusters. 2012; 90:852–859.
6. Isioma Enwerem, Jing Wang, Jerzy Leszczynski. Computational and Theoretical Chemistry. In search of active RGD peptides: Theoretical study of hydrogen bonding in five-member ring cyclic-RGD isomers. 2012; 998:141–147.
7. Agnieszka Gajewicz , Bakhtiyor Rasulev, Tandabany C. Dinadayalane, Piotr Urbaszek, Tomasz Puzyn, Danuta Leszczynska, Jerzy Leszczynski. Advanced Drug Delivery Reviews. Advancing risk assessment of engineered nanomaterials: Application of computational approaches. 2012; 64:1663–1693.
8. A. P. Toropova, A. A. Toropov, B. F. Rasulev, E. Benfenati, G. Gini, D. Leszczynska & J. Leszczynski. Struct Chem. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES. 2012; 23:1873–1878.
9. Andrey A. Toropov, , Alla P. Toropova, Emilio Benfenati, Gillseppina Gini, Danllta Leszczynska and Jerzy Leszczynski. Allti-Cancer Agents in Medicinal Chemistry. Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents. 2012; 12:807-817.
10. Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb , Frances C. Hill, Jerzy Leszczynski. Struct Chem. Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes. 2012; 23:1585–1597.
11. H. James Cleaves II, Andrea Michalkova Scott, Frances C. Hill, Jerzy Leszczynski, Nita Sahaide, and Robert Hazen. Chem. Soc. Rev. Mineral–organic interfacial processes: potential roles in the origins of Life. 2012; 41:5502–5525.
12. Bakhtiyor Rasulev, Marquita Watkins, Melissa Theodore, Joany Jackman, and Jerzy Leszczynski. Nanoscience & Nanotechnology-Asia. Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches. 2012; 2:2-10.
13. A. A. Toropov, A. P. Toropova, B. F. Rasulev, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski. Current Drug Safety. CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs. 2012; 7:257-261.

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1. Jiande Gu, Jing Wang, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends. Potential Path of DNA Damage: Electron Attachment-Induced DNA Single-Strand Breaks. 2012; 2:511-536.
2. Leonid Gorb, Frances C. Hill, Yana Kholod, Eugeniy N. Muratov, Victor E. Kuz'min, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends; Eds. J. Leszczynski and M. K. Shukla. Progress in Predictions of Environmentally Inportant Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations. 2012; 2:335-360.
3. Devashis Majumdar, Szczepan Roszak, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends. Application of Quantum-Chemicalmical Techniques to Model Environmental Mercury Depletion Reactions. 2012; 2:435-470.
4. Liudmyla N. Ognichenko, Victor E. Kuz'min, Leonid Gorb, Eugene N. Muratov, Anatoly G. Artemenko, Nikolay A. Kovdienko, G. Polishchuk, Frances C. Hill, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends; Eds. J. Leszczynski and M. K. Shukla. New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity. 2012; 2:279–334.
5. Manoj K. Shukla, Frances Hill, and Jerzy Leszczynski. Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski. Interactions of Carbon Nanostructures and Small Gold Clusters with Nucleic A cid Bases and Watson-Crick Base Pairs and Nanocontacts Involving Mn-C6rrMn (M == Au, Ag, and Pd; n == 2-8) System: Computational Elucidation of Structures and Characteristics. 2012; 108–147.
6. B. Rasulev, A. Gajewicz, T. Puzyn, D. Leszczynska and J. Leszczynski. Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski. Nano-QSAR: Advances and Challenges. 2012; 220–256.
7. Tandabany C. Dinadayalane, Danuta Leszczynska, and Jerzy Leszczynski. Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski. Graphene: Properties, Biomedical Applications and Toxicity. 2012; 1–26.

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