Jerzy Leszczynski - Publications

Affiliations: 
Chemistry Jackson State University, USA 

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Year Citation  Score
2021 Wang J, Gu J, Rony A, Fan M, Leszczynski J. Theoretical DFT Study on the Mechanisms of CO/CO Conversion in Chemical Looping Catalyzed by Calcium Ferrite. The Journal of Physical Chemistry. A. PMID 34505787 DOI: 10.1021/acs.jpca.1c04431  1
2021 Toropova AP, Toropov AA, Leszczynska D, Leszczynski J. Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells. Computers in Biology and Medicine. 136: 104720. PMID 34364261 DOI: 10.1016/j.compbiomed.2021.104720  1
2021 Toropova AP, Toropov AA, Leszczynski J, Sizochenko N. Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions. Environmental Toxicology and Pharmacology. 103665. PMID 33895354 DOI: 10.1016/j.etap.2021.103665  1
2021 Roy JK, Pinto HP, Leszczynski J. Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study. Journal of Molecular Graphics & Modelling. 106: 107915. PMID 33862576 DOI: 10.1016/j.jmgm.2021.107915  1
2021 Gu J, Wang J, Leszczynski J. Single site Fe on the (110) surface of γ-AlO: insights from a DFT study including the periodic boundary approach. Physical Chemistry Chemical Physics : Pccp. PMID 33734242 DOI: 10.1039/d0cp05718e  1
2021 Gajewicz-Skretna A, Kar S, Piotrowska M, Leszczynski J. The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models. Journal of Cheminformatics. 13: 9. PMID 33579384 DOI: 10.1186/s13321-021-00484-5  1
2021 Szary C, Wilczko J, Plucinska D, Pachuta A, Napierala M, Bodziony A, Zawadzki M, Leszczynski J, Galazka Z, Grzela T. The Analysis of Selected Morphological and Hemodynamic Parameters of the Venous System and Their Presumable Impact on the Risk of Recurrence after Varicose Vein Treatment. Journal of Clinical Medicine. 10. PMID 33503977 DOI: 10.3390/jcm10030455  1
2020 Kar S, Leszczynski J. From Animal to Human: Interspecies Analysis Provides a Novel Way of Ascertaining and Fighting COVID-19. Innovation (New York, N.Y.). 1: 100021. PMID 33521758 DOI: 10.1016/j.xinn.2020.100021  1
2020 Vijayan SM, Sparks N, Roy JK, Smith C, Tate C, Hammer NI, Leszczynski J, Watkins DL. Evaluating Donor Effects in Isoindigo-Based Small Molecular Fluorophores. The Journal of Physical Chemistry. A. PMID 33305579 DOI: 10.1021/acs.jpca.0c07796  1
2020 Toropova AP, Toropov AA, Leszczynska D, Leszczynski J. How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases? Toxicology and Applied Pharmacology. 408: 115276. PMID 33058887 DOI: 10.1016/j.taap.2020.115276  1
2020 Kar S, Pathakoti K, Tchounwou PB, Leszczynska D, Leszczynski J. Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In Vitro and In Silico studies. Chemosphere. 264: 128428. PMID 33022504 DOI: 10.1016/j.chemosphere.2020.128428  0.01
2020 Gorb L, Pekh A, Nyporko A, Ilchenko MM, Golius A, Zubatiuk TA, Zubatyuk RI, Dubey IY, Hovorun DM, Leszczynski J. Effect of micro-Environment on the Geometrical Structure of d(A) d(T) d(G) d(C) DNA mini-Helixes and Dickerson Dodecamer: A Density Functional Theory Study. The Journal of Physical Chemistry. B. PMID 32975118 DOI: 10.1021/acs.jpcb.0c06154  1
2020 Toropov AA, Toropova AP, Veselinović AM, Leszczynska D, Leszczynski J. SARS-CoV M inhibitory activity of aromatic disulfide compounds: QSAR model. Journal of Biomolecular Structure & Dynamics. 1-7. PMID 32907512 DOI: 10.1080/07391102.2020.1818627  1
2020 Wu T, Jiang S, Samanta PN, Xie Y, Li J, Wang X, Devashis M, Gu X, Wang Y, Huang W, Zhang Q, Leszczynski J, Wu D. Negative thermal quenching of photoluminescence in a copper-organic framework emitter. Chemical Communications (Cambridge, England). PMID 32902532 DOI: 10.1039/D0Cc04788K  1
2020 Ojha PK, Kar S, Krishna JG, Roy K, Leszczynski J. Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to. Molecular Diversity. PMID 32880078 DOI: 10.1007/S11030-020-10134-X  1
2020 Kapusta K, Kar S, Collins JT, Franklin LM, Kolodziejczyk W, Leszczynski J, Hill GA. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M) through docking, molecular mechanic & dynamic, and ADMET profiling. Journal of Biomolecular Structure & Dynamics. 1-18. PMID 32795148 DOI: 10.1080/07391102.2020.1806930  1
2020 Kar S, Leszczynski J. Open access in silico tools to predict the ADMET profiling of drug candidates. Expert Opinion On Drug Discovery. 1-15. PMID 32735147 DOI: 10.1080/17460441.2020.1798926  1
2020 Zhou JG, Yang S, Deng ZY, Leszczynski J. Relative Order of Acidity among Hydroxyl Groups of Oxyluciferin and Emission Light Colors in Aqueous Solution. Journal of Photochemistry and Photobiology. a, Chemistry. 397. PMID 32612342 DOI: 10.1016/J.Jphotochem.2020.112504  0.01
2020 Gorb L, Ilchenko M, Leszczynski J. A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum. Journal of Molecular Modeling. 26: 183. PMID 32588140 DOI: 10.1007/S00894-020-04447-9  1
2020 Kar S, Leszczynski J. Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species. The Science of the Total Environment. 738: 139858. PMID 32526407 DOI: 10.1016/J.Scitotenv.2020.139858  1
2020 Kaszczewski P, Elwertowski M, Leszczynski J, Ostrowski T, Galazka Z. Volumetric Carotid Flow Characteristics in Doppler Ultrasonography in Healthy Population Over 65 Years Old. Journal of Clinical Medicine. 9. PMID 32392788 DOI: 10.3390/jcm9051375  1
2020 Afantitis A, Melagraki G, Isigonis P, Tsoumanis A, Varsou DD, Valsami-Jones E, Papadiamantis A, Ellis LA, Sarimveis H, Doganis P, Karatzas P, Tsiros P, Liampa I, Lobaskin V, Greco D, ... ... Leszczynski J, et al. NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for nanosafety assessment. Computational and Structural Biotechnology Journal. 18: 583-602. PMID 32226594 DOI: 10.1016/J.Csbj.2020.02.023  1
2020 Kapusta K, Sizochenko N, Anderson ML, Kolodziejczyk W, Voronkov EO, Saloni J, Leszczynski J, Hill GA. N-arylnaphthylamines as inhibitors of Human Immunodeficiency Virus Integrase - Lens Epithelium-Derived Growth Factor interactions: Theoretical studies. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 31965914 DOI: 10.1080/07391102.2020.1719203  1
2020 Toropova AP, Toropov AA, Leszczynska D, Leszczynski J. The index of ideality of correlation: models of the flash points of ternary mixtures New Journal of Chemistry. 44: 4858-4868. DOI: 10.1039/D0Nj00121J  0.01
2020 Kar S, Sanderson H, Roy K, Benfenati E, Leszczynski J. Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches Green Chemistry. 22: 1458-1516. DOI: 10.1039/C9Gc03265G  1
2020 Roy JK, Kar S, Leszczynski J. Revealing the Photophysical Mechanism of N,N′-Diphenyl-aniline Based Sensitizers with the D–D−π–A Framework: Theoretical Insights Acs Sustainable Chemistry & Engineering. 8: 13328-13341. DOI: 10.1021/Acssuschemeng.0C04061  0.01
2020 Gu J, Wang J, Leszczynski J. Single Fe Site on the Surface of γ-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach The Journal of Physical Chemistry C. 124: 20931-20941. DOI: 10.1021/Acs.Jpcc.0C05401  0.01
2020 Kar S, Leszczynski J. From Animal to Human: Interspecies Analysis Provides a Novel Way of Ascertaining and Fighting COVID-19 The Innovation. 1: 100021. DOI: 10.1016/J.Xinn.2020.100021  0.01
2020 Krishna JG, Ojha PK, Kar S, Roy K, Leszczynski J. Chemometric modeling of power conversion efficiency of organic dyes in dye sensitized solar cells for the future renewable energy Nano Energy. 70: 104537. DOI: 10.1016/J.Nanoen.2020.104537  1
2020 Toropov AA, Sizochenko N, Toropova AP, Leszczynska D, Leszczynski J. Advancement of predictive modeling of zeta potentials (ζ) in metal oxide nanoparticles with correlation intensity index (CII) Journal of Molecular Liquids. 317: 113929. DOI: 10.1016/J.Molliq.2020.113929  0.01
2020 Fan M. Unveiling the critical role of p-​d hybridization interaction in M13-​nGan clusters on CO2 adsorption . DOI: 10.1016/J.Fuel.2020.118446  0.01
2019 Kar S, Ghosh S, Leszczynski J. Is clay-polycation adsorbent future of the greener society? In silico modeling approach with comprehensive virtual screening. Chemosphere. 220: 1108-1117. PMID 33395798 DOI: 10.1016/J.Chemosphere.2018.12.215  1
2019 Sviatenko LK, Gorb L, Leszczynski J, Leszczynska D, Okovytyy SI, Shukla MK. A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state. Journal of Molecular Modeling. 25: 372. PMID 31792603 DOI: 10.1007/S00894-019-4252-8  1
2019 Zubatiuk T, Hill G, Leszczynski J. How water affects mercury-halogen interaction in the atmosphere. Journal of Molecular Modeling. 25: 357. PMID 31768766 DOI: 10.1007/S00894-019-4212-3  1
2019 Khan M, Kar S, Wang J, Leszczynski J. Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle. Journal of Molecular Modeling. 25: 347. PMID 31729616 DOI: 10.1007/S00894-019-4240-Z  1
2019 Sizochenko N, Syzochenko M, Fjodorova N, Rasulev B, Leszczynski J. Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques. Ecotoxicology and Environmental Safety. 185: 109733. PMID 31580980 DOI: 10.1016/J.Ecoenv.2019.109733  1
2019 Zubatyuk R, Smith JS, Leszczynski J, Isayev O. Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network. Science Advances. 5: eaav6490. PMID 31448325 DOI: 10.1126/Sciadv.Aav6490  1
2019 Roy JK, Vasquez ES, Pinto HP, Kumari S, Walters KB, Leszczynski J. Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces. Physical Chemistry Chemical Physics : Pccp. PMID 31432803 DOI: 10.1039/C9Cp03613J  1
2019 Sviatenko LK, Gorb L, Leszczynska D, Okovytyy SI, Shukla MK, Leszczynski J. Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation. The Journal of Physical Chemistry. A. PMID 31390208 DOI: 10.1021/Acs.Jpca.9B01772  1
2019 Roy JK, Kar S, Leszczynski J. Optoelectronic Properties of C and C Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells. Materials (Basel, Switzerland). 12. PMID 31315218 DOI: 10.3390/Ma12142282  1
2019 Ivashchenko V, Turchi PEA, Gorb L, Leszczynski J, Mediukh N, Shevchenko R. Temperature-induced phase transitions in the rock-salt type SiC: A first-principles study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 31252417 DOI: 10.1088/1361-648X/Ab2Dc8  1
2019 Hoover G, Kar S, Guffey S, Leszczynski J, Sepúlveda MS. In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line. Chemosphere. 233: 25-33. PMID 31163305 DOI: 10.1016/J.Chemosphere.2019.05.065  1
2019 Toropov AA, Toropova AP, Leszczynska D, Leszczynski J. "Ideal correlations" for biological activity of peptides. Bio Systems. PMID 31028832 DOI: 10.1016/J.Biosystems.2019.04.008  1
2019 Petrosyan LS, Sizochenko N, Leszczynski J, Rasulev B. Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture-based Approach. Molecular Informatics. PMID 30945811 DOI: 10.1002/Minf.201800150  1
2019 Kar S, Leszczynski J. Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures. Toxics. 7. PMID 30893892 DOI: 10.3390/Toxics7010015  1
2019 Samanta PN, Kar S, Leszczynski J. Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors. Current Pharmaceutical Design. PMID 30836910 DOI: 10.2174/1381612825666190304123545  1
2019 Sajjadi B, Zubatiuk T, Leszczynska D, Leszczynski J, Chen WY. Chemical activation of biochar for energy and environmental applications: a comprehensive review Reviews in Chemical Engineering. 35: 777-815. DOI: 10.1515/Revce-2018-0003  0.01
2019 Ivashchenko VI, Turchi PEA, Medukh NR, Shevchenko VI, Gorb L, Leszczynski J. A first-principles study of the stability and mechanical properties of ternary transition metal carbide alloys Journal of Applied Physics. 125: 235101. DOI: 10.1063/1.5096646  0.01
2019 Ivashchenko VI, Turchi PEA, Gorb L, Leszczynski J, Medukh NR, Shevchenko RV. Stability of SiC and SiN interfaces in titanium carbide and nitride based heterostructures Journal of Applied Physics. 125: 075303. DOI: 10.1063/1.5082848  0.01
2019 Tsendra O, Boese AD, Isayev O, Gorb L, Scott AM, Hill FC, Ilchenko MM, Lobanov V, Leszczynska D, Leszczynski J. Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces Rsc Advances. 9: 36066-36074. DOI: 10.1039/C9Ra07130J  0.01
2019 Schaible MJ, Pinto HP, McKee AD, Leszczynski J, Orlando TM. Characterization and Simulation of Natural Pyrite Surfaces: A Combined Experimental and Theoretical Study Journal of Physical Chemistry C. 123: 26397-26405. DOI: 10.1021/Acs.Jpcc.9B07586  1
2019 Mediukh N, Ivashchenko V, Turchi P, Shevchenko V, Leszczynski J, Gorb L. Phase diagrams and mechanical properties of TiC-SiC solid solutions from first-principles Calphad. 66: 101643. DOI: 10.1016/J.Calphad.2019.101643  0.01
2019 Majumdar D, Samanta PN, Roszak S, Nguyen MT, Leszczynski J. Jahn-Teller and Pseudo Jahn-Teller Effects: Influences on the Electronic Structures of Small Transition, Main Group and Mixed Metal Clusters Structural Chemistry. 31: 7-23. DOI: 10.1007/S11224-019-01448-0  0.01
2018 Khan MH, Leszczynska D, Majumdar D, Roszak S, Leszczynski J. Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies. Acs Omega. 3: 2773-2785. PMID 31458554 DOI: 10.1021/acsomega.7b01912  1
2018 Gu J, Wang J, Leszczynski J. Structure and Energetics of (111) Surface of γ-AlO: Insights from DFT Including Periodic Boundary Approach. Acs Omega. 3: 1881-1888. PMID 31458500 DOI: 10.1021/acsomega.7b01921  1
2018 Khan K, Kar S, Sanderson H, Roy K, Leszczynski J. Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors. Molecular Informatics. PMID 30474352 DOI: 10.1002/Minf.201800078  1
2018 Sizochenko N, Gajewicz A, Leszczynski J, Puzyn T. Reply to the comment on "Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models" by D. A. Tasi, J. Csontos, B. Nagy, Z. Kónya and G. Tasi, Nanoscale, 2018, 10, C8NR02377H. Nanoscale. 10: 20867-20868. PMID 30383053 DOI: 10.1039/C8Nr07975G  1
2018 Jean J, Kar S, Leszczynski J. QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach. Environment International. PMID 30376998 DOI: 10.1016/J.Envint.2018.10.037  1
2018 Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique. Anti-Cancer Agents in Medicinal Chemistry. PMID 30360729 DOI: 10.2174/1871520618666181025122318  1
2018 Ojha PK, Kar S, Roy K, Leszczynski J. Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling. Nanotoxicology. 1-21. PMID 30354872 DOI: 10.1080/17435390.2018.1529836  1
2018 Toropova AP, Toropov AA, Veselinović AM, Veselinović JB, Leszczynska D, Leszczynski J. Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential. Molecular and Cellular Biochemistry. PMID 30074137 DOI: 10.1007/S11010-018-3419-4  0.01
2018 Kar S, Ghosh S, Leszczynski J. Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach. Chemosphere. 210: 588-596. PMID 30031342 DOI: 10.1016/J.Chemosphere.2018.07.051  1
2018 Roy JK, Kar S, Leszczynski J. Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO(101) surface: first principles approach. Scientific Reports. 8: 10997. PMID 30030505 DOI: 10.1038/S41598-018-29368-9  1
2018 Kar S, Roy K, Leszczynski J. Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach. Methods in Molecular Biology (Clifton, N.J.). 1800: 395-443. PMID 29934904 DOI: 10.1007/978-1-4939-7899-1_19  1
2018 Kar S, Roy K, Leszczynski J. Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling. Methods in Molecular Biology (Clifton, N.J.). 1800: 141-169. PMID 29934891 DOI: 10.1007/978-1-4939-7899-1_6  1
2018 Golbamaki A, Golbamaki N, Sizochenko N, Rasulev B, Leszczynski J, Benfenati E. Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties. Nanotoxicology. 1-17. PMID 29888633 DOI: 10.1080/17435390.2018.1478999  1
2018 Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES. Bio Systems. 169: 5-12. PMID 29800627 DOI: 10.1016/J.Biosystems.2018.05.003  1
2018 Samanta PN, Leszczynski J. High-temperature thermoelectric transport behavior of the Al/γ-AlO interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts. Physical Chemistry Chemical Physics : Pccp. PMID 29766155 DOI: 10.1039/C8Cp01374H  1
2018 Toropov AA, Sizochenko N, Toropova AP, Leszczynski J. Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles. Nanomaterials (Basel, Switzerland). 8. PMID 29662037 DOI: 10.3390/Nano8040243  1
2018 Cp A, Subhramanian S, Sizochenko N, Melge AR, Leszczynski J, Mohan CG. Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition. Journal of Biomolecular Structure & Dynamics. 1-37. PMID 29633917 DOI: 10.1080/07391102.2018.1462731  1
2018 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. Journal of Molecular Modeling. 24: 59. PMID 29455382 DOI: 10.1007/S00894-018-3593-Z  1
2018 Golius A, Gorb L, Isayev O, Leszczynski J. Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations. Journal of Biomolecular Structure & Dynamics. 1-9. PMID 29301457 DOI: 10.1080/07391102.2018.1424037  1
2018 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. 10: 582-591. PMID 29168526 DOI: 10.1039/C7Nr05618D  1
2018 Leszczyński J. Wartości w teorii prawa Jerzego Wróblewskiego Filozofia Publiczna I Edukacja Demokratyczna. 2: 258-272. DOI: 10.14746/FPED.2013.2.2.27  0.01
2018 Kapusta K, Voronkov E, Okovytyy S, Korobov V, Leszczynski J. Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties Russian Journal of Physical Chemistry A. 92: 2827-2834. DOI: 10.1134/S0036024418130174  0.01
2018 De P, Kar S, Roy K, Leszczynski J. Second generation periodic table-based descriptors to encode toxicity of metal oxide nanoparticles to multiple species: QSTR modeling for exploration of toxicity mechanisms Environmental Science. Nano. 5: 2742-2760. DOI: 10.1039/C8En00809D  1
2018 Ivashchenko V, Turchi P, Shevchenko V, Medukh N, Leszczynski J, Gorb L. Electronic, thermodynamics and mechanical properties of LaB6 from first-principles Physica B: Condensed Matter. 531: 216-222. DOI: 10.1016/J.Physb.2017.12.044  0.01
2018 Chatterjee R, Sajjadi B, Mattern DL, Chen W, Zubatiuk T, Leszczynska D, Leszczynski J, Egiebor NO, Hammer N. Ultrasound cavitation intensified amine functionalization: A feasible strategy for enhancing CO2 capture capacity of biochar Fuel. 225: 287-298. DOI: 10.1016/J.Fuel.2018.03.145  0.01
2018 Mirchi A, Sizochenko N, Wang J, Leszczynski J. Catalytic abiotic synthesis of uracil from cysteine and urea: Theoretical studies Chemical Physics Letters. 710: 16-25. DOI: 10.1016/J.Cplett.2018.08.057  0.01
2018 Fan M. Insight into mechanism of iron-​oxides reduction in atmospheres of CH4 and CO . DOI: 10.1016/J.Cplett.2018.07.027  0.01
2018 Woods SD, Kolodziejczyk W, Kapusta K, Leszczynski J, Hill GA. Light-dependent isomeric effects of polycyclic aromatic hydrocarbons on the predication of DNA cleavage factor efficiency Structural Chemistry. 29: 1697-1707. DOI: 10.1007/S11224-018-1196-Z  0.01
2018 Mirchi A, Sizochenko N, Leszczynski J. Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach Structural Chemistry. 29: 765-775. DOI: 10.1007/S11224-018-1100-X  0.01
2018 Toropova AP, Toropov AA, Leszczynska D, Leszczynski J. The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers Journal of Polymer Research. 25. DOI: 10.1007/S10965-018-1618-Z  0.01
2017 Mikolajczyk A, Sizochenko N, Mulkiewicz E, Malankowska A, Nischk M, Jurczak P, Hirano S, Nowaczyk G, Zaleska-Medynska A, Leszczynski J, Gajewicz A, Puzyn T. Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach. Beilstein Journal of Nanotechnology. 8: 2171-2180. PMID 29114443 DOI: 10.3762/Bjnano.8.216  1
2017 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-π Interactions Revealed by DFT Study. The Journal of Physical Chemistry. A. 121: 8927-8938. PMID 29068230 DOI: 10.1021/Acs.Jpca.7B08725  1
2017 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. Physical Chemistry Chemical Physics : Pccp. PMID 29063085 DOI: 10.1039/C7Cp05906J  1
2017 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, Switzerland). 7. PMID 29035311 DOI: 10.3390/Nano7100330  1
2017 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. 2: 5840-5849. PMID 28983526 DOI: 10.1021/acsomega.7b01115  1
2017 Gorb L, Zubatiuk TA, Zubatyuk R, Hovorun D, Leszczynski J. d(A)d(T) and d(G)d(C) B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics. Journal of Molecular Modeling. 23: 289. PMID 28948401 DOI: 10.1007/S00894-017-3449-Y  1
2017 Bañares MA, Haase A, Tran L, Lobaskin V, Oberdörster G, Rallo R, Leszczynski J, Hoet P, Korenstein R, Hardy B, Puzyn T. CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology. Nanotoxicology. 1-7. PMID 28885075 DOI: 10.1080/17435390.2017.1371351  1
2017 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. Physical Chemistry Chemical Physics : Pccp. PMID 28869271 DOI: 10.1039/C7Cp04224H  1
2017 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. Scientific Reports. 7: 6032. PMID 28729544 DOI: 10.1038/S41598-017-05831-X  1
2017 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. PMID 28696446 DOI: 10.1039/C7Nr00770A  1
2017 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. 184: 514-523. PMID 28622647 DOI: 10.1016/J.Chemosphere.2017.06.024  1
2017 Kar S, Leszczynski J. Recent Advances of Computational Modeling for Predicting Drug Metabolism: A perspective. Current Drug Metabolism. PMID 28595533 DOI: 10.2174/1389200218666170607102104  1
2017 Sergeieva T, Bilichenko M, Holodnyak S, Monaykina YV, Okovytyy SI, Kovalenko SI, Voronkov E, Leszczynski J. Correction to "Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study". The Journal of Physical Chemistry. A. 121: 2544. PMID 28326780 DOI: 10.1021/Acs.Jpca.7B02670  1
2017 Yilmaz V, Yilmaz H, Arslan Z, Leszczynski J. Novel Imprinted Polymer for the Preconcentration of Cadmium with Determination by Inductively Coupled Plasma Mass Spectrometry. Analytical Letters. 50: 482-499. PMID 28239183 DOI: 10.1080/00032719.2016.1182544  1
2017 Gooch A, Sizochenko N, Sviatenko L, Gorb L, Leszczynski J. A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds. Sar and Qsar in Environmental Research. 28: 133-150. PMID 28235392 DOI: 10.1080/1062936X.2017.1286687  0.01
2017 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). Ecotoxicology and Environmental Safety. 139: 404-407. PMID 28192776 DOI: 10.1016/J.Ecoenv.2017.01.054  1
2017 Gooch A, Sizochenko N, Rasulev B, Gorb L, Leszczynski J. In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study. Environmental Toxicology and Chemistry. 36: 2227-2233. PMID 28169452 DOI: 10.1002/Etc.3761  1
2017 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. Journal of Molecular Modeling. 23: 39. PMID 28120122 DOI: 10.1007/S00894-016-3204-9  1
2017 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. Physical Chemistry Chemical Physics : Pccp. PMID 28079906 DOI: 10.1039/C6Cp05964C  1
2017 Sviatenko LK, Gorb L, Leszczynska D, Okovytyy SI, Shukla MK, Leszczynski J. In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation. Environmental Science. Processes & Impacts. 19: 388-394. PMID 28079226 DOI: 10.1039/C6Em00565A  0.01
2017 Sviatenko LK, Gorb L, Okovytyy S, Leszczynski J. Structure and redox properties of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) adsorbed on a silica surface. A DFT M05 computational study Bulletin of Dnipropetrovsk National University Series Chemistry. 25: 1-8. DOI: 10.15421/081701  0.01
2017 Gajewicz A, Jagiello K, Cronin MTD, Leszczynski J, Puzyn T. Addressing a bottle neck for regulation of nanomaterials: quantitative read-across (Nano-QRA) algorithm for cases when only limited data is available Environmental Science: Nano. 4: 346-358. DOI: 10.1039/C6En00399K  0.01
2017 Kar S, Roy JK, Leszczynski J. In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future Npj Computational Materials. 3. DOI: 10.1038/s41524-017-0025-z  0.01
2017 Sizochenko N, Syzochenko M, Gajewicz A, Leszczynski J, Puzyn T. Predicting Physical Properties of Nanofluids by Computational Modeling Journal of Physical Chemistry C. 121: 1917. DOI: 10.1021/Acs.Jpcc.6B08850  1
2017 Lukin O, Dolgonos G, Leszczynski J. A comprehensive test of computational approaches for evaluation of cyclodextrin complexes. Self-inclusion in monosubstituted β-cyclodextrins – a case study Tetrahedron. 73: 5302-5306. DOI: 10.1016/J.Tet.2017.07.030  1
2017 Ivashchenko VI, Dub SN, Scrynskyy PL, Kozak AO, Gorb L, Hill F, Leszczynski J. Characterization of Al-Mg-B-C films based on experimental and first-principles investigations Surface & Coatings Technology. 309: 164-171. DOI: 10.1016/J.Surfcoat.2016.07.044  1
2017 Zubatiuk T, Sajjadi B, Hill G, Leszczynska D, Chen W, Leszczynski J. Modeling radical edge-site reactions of biochar in CO2/water solution under ultrasonic treatment Chemical Physics Letters. 689: 48-55. DOI: 10.1016/J.Cplett.2017.09.058  0.01
2017 Kirilchuk AA, Rozhenko AB, Leszczynski J. On structure and stability of pyrimidine ylidenes and their homologues Computational and Theoretical Chemistry. 1103: 83-91. DOI: 10.1016/J.Comptc.2017.01.024  0.01
2017 Nhat PV, Si NT, Leszczynski J, Nguyen MT. Another look at structure of gold clusters Au n from perspective of phenomenological shell model Chemical Physics. 493: 140-148. DOI: 10.1016/J.Chemphys.2017.06.009  0.01
2017 Chen D, Copeland C, Majumdar D, Roszak S, Leszczynski J. In silico modeling of functionalized graphene oxide-metal cluster conjugates as Raman probe: Raman activity of pyridine Structural Chemistry. 28: 379-389. DOI: 10.1007/S11224-016-0904-9  0.01
2017 Jagiello K, Sosnowska A, Kar S, Demkowicz S, Daśko M, Leszczynski J, Rachon J, Puzyn T. Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS Structural Chemistry. 28: 1017-1032. DOI: 10.1007/S11224-016-0903-X  0.01
2017 Vargaljuk V, Okovytyy S, Polonskyy V, Kramska O, Shchukin A, Leszczynski J. Copper Crystallization from Aqueous Solution: Initiation and Evolution of the Polynuclear Clusters Journal of Cluster Science. 28: 2517-2528. DOI: 10.1007/S10876-017-1239-4  0.01
2016 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 On Modern Chemistry. Part a, Comments On Inorganic Chemistry : a Journal of Critical Discussion of the Current Literature. 36: 305-326. PMID 28216803 DOI: 10.1080/02603594.2016.1171216  1
2016 Sergeieva T, Bilichenko M, Holodnyak S, Monaykina YV, Okovytyy SI, Kovalenko SI, Voronkov E, Leszczynski J. Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study. The Journal of Physical Chemistry. A. 120: 10116-10122. PMID 27977199 DOI: 10.1021/acs.jpca.6b08317  1
2016 Karabulut S, Sizochenko N, Orhan A, Leszczynski J. A DFT-based QSAR study on inhibition of human dihydrofolate reductase. Journal of Molecular Graphics & Modelling. 70: 23-29. PMID 27649548 DOI: 10.1016/J.Jmgm.2016.09.005  1
2016 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. Journal of Nanoparticle Research : An Interdisciplinary Forum For Nanoscale Science and Technology. 18: 256. PMID 27642255 DOI: 10.1007/S11051-016-3564-1  1
2016 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 Chimica Slovenica. 63: 638-45. PMID 27640391 DOI: 10.17344/Acsi.2016.2464  1
2016 Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Shukla MK, Okovytyy SI, Hovorun DM, Leszczynski J. In silico alkaline hydrolysis of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): DFT investigation. Environmental Science & Technology. PMID 27523798 DOI: 10.1021/Acs.Est.5B06130  1
2016 Klimenko K, Kuz'min V, Ognichenko L, Gorb L, Shukla M, Vinas N, Perkins E, Polishchuk P, Artemenko A, Leszczynski J. Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility. Journal of Computational Chemistry. PMID 27338156 DOI: 10.1002/Jcc.24424  1
2016 Gu J, Wang J, Leszczynski J. Electron interaction with a DNA duplex: dCpdC:dGpdG. Physical Chemistry Chemical Physics : Pccp. PMID 27139598 DOI: 10.1039/C6Cp01408A  1
2016 Toropova AP, Toropov AA, Veselinović AM, Veselinović JB, Leszczynska D, Leszczynski J. Monte Carlo based QSAR models for toxicity of organic chemicals to Daphnia magna. Environmental Toxicology and Chemistry / Setac. PMID 27110865 DOI: 10.1002/Etc.3466  1
2016 Sizochenko N, Gajewicz A, Leszczynski J, Puzyn T. Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models. Nanoscale. 8: 7203-8. PMID 26972917 DOI: 10.1039/C5Nr08279J  1
2016 Watkins M, Sizochenko N, Rasulev B, Leszczynski J. Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach. Journal of Molecular Modeling. 22: 55. PMID 26874948 DOI: 10.1007/S00894-016-2917-0  1
2016 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. 148: 322-327. PMID 26820779 DOI: 10.1016/J.Chemosphere.2016.01.010  1
2016 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. 148: 294-9. PMID 26814703 DOI: 10.1016/J.Chemosphere.2016.01.011  1
2016 Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Leszczynski J. Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. Journal of Computational Chemistry. 37: 1206-13. PMID 26813584 DOI: 10.1002/Jcc.24310  1
2016 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. Ecotoxicology and Environmental Safety. 126: 238-244. PMID 26773833 DOI: 10.1016/J.Ecoenv.2015.12.033  1
2016 Toropova AP, Toropov AA, Veselinović AM, Veselinović JB, Benfenati E, Leszczynska D, Leszczynski J. Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions. Ecotoxicology and Environmental Safety. 124: 32-6. PMID 26452192 DOI: 10.1016/J.Ecoenv.2015.09.038  1
2016 Sponer J, Berger I, Spačková N, Leszczynski J, Hobza P. Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations. Journal of Biomolecular Structure & Dynamics. 1-24. PMID 22607400 DOI: 10.1080/07391102.2000.10506597  0.01
2016 Wang J, Gu J, Hossain MA, Leszczynski J. Theoretical studies on hydrogen bonds in anions encapsulated by an azamacrocyclic receptor Crystals. 6. DOI: 10.3390/cryst6030031  1
2016 Kar S, Roy J, Leszczynska D, Leszczynski J. Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach Computation. 5: 2. DOI: 10.3390/computation5010002  0.01
2016 Toropova AP, Toropov AA, Rallo R, Leszczynska D, Leszczynski J. Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes International Journal of Environmental Research. 10: 59-64. DOI: 10.22059/Ijer.2016.56888  1
2016 Sviatenko LK, Gorb L, Okovytyy SI, Leszczynski J. Двохелектронне відновлення нітроароматичних сполук флавінмононуклеотидом. ТФГ розрахункове дослідження вісник дніпропетровського університету. серія хімія. 24: 1. DOI: 10.15421/081601  0.01
2016 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 On Inorganic Chemistry. 36: 305-326. DOI: 10.1080/02603594.2016.1171216  1
2016 Ivashchenko VI, Turchi PEA, Veprek S, Shevchenko VI, Leszczynski J, Gorb L, Hill F. First-principles study of crystalline and amorphous AlMgB14-based materials Journal of Applied Physics. 119: 205105. DOI: 10.1063/1.4952391  1
2016 Golbamaki A, Golbamaki N, Sizochenko N, Rasulev B, Cassano A, Puzyn T, Leszczynski J, Benfenati E. P17-030Classification nano-SAR modeling of metal oxides nanoparticles genotoxicity based on comet assay data Toxicology Letters. 258. DOI: 10.1016/J.Toxlet.2016.06.1950  1
2016 Kar S, Sizochenko N, Ahmed L, Batista VS, Leszczynski J. Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors Nano Energy. 26: 677-691. DOI: 10.1016/J.Nanoen.2016.06.011  0.01
2016 Jagiello K, Chomicz B, Avramopoulos A, Gajewicz A, Mikolajczyk A, Bonifassi P, Papadopoulos MG, Leszczynski J, Puzyn T. Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated? Structural Chemistry. 28: 635-643. DOI: 10.1007/S11224-016-0838-2  0.01
2016 Kolodziejczyk W, Kar S, Hill GA, Leszczynski J. A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies Structural Chemistry. 27: 1291-1302. DOI: 10.1007/S11224-016-0779-9  1
2016 Yilmaz H, Ahmed L, Rasulev B, Leszczynski J. Application of ligand- and receptor-based approaches for prediction of the HIV-RT inhibitory activity of fullerene derivatives Journal of Nanoparticle Research. 18. DOI: 10.1007/S11051-016-3429-7  0.01
2016 Kuz’min V, Ognichenko L, Mouats A, Artemenko A, Burdina I, Shapkin V, Sizochenko N, Leszczynski J. Efficacy of topological informational potentials for analysis of nonequivalent atoms in molecular graphs: the case of chiral fullerenes Journal of Mathematical Chemistry. 54: 1986-1996. DOI: 10.1007/S10910-016-0661-4  0.01
2016 Burda JV, Sokalski AW, Leszczynski J. International conference on “Modeling Interaction in Biomolecules VII”, held in Prague, 14–18 September 2015 Journal of Molecular Modeling. 22. DOI: 10.1007/S00894-016-2962-8  0.01
2016 Watkins M, Sizochenko N, Rasulev B, Leszczynski J. Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach Journal of Molecular Modeling. 22: 1-14. DOI: 10.1007/s00894-016-2917-0  1
2016 Butch CJ, Wang J, Gu J, Vindas R, Crowe J, Pollet P, Gelbaum L, Leszczynski J, Krishnamurthy R, Liotta CL. pH-controlled reaction divergence of decarboxylation versus fragmentation in reactions of dihydroxyfumarate with glyoxylate and formaldehyde: Parallels to biological pathways Journal of Physical Organic Chemistry. DOI: 10.1002/Poc.3542  1
2015 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. Journal of Food and Drug Analysis. 23: 168-175. PMID 28911371 DOI: 10.1016/J.Jfda.2015.03.001  1
2015 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, Switzerland). 5: 778-791. PMID 28347035 DOI: 10.3390/Nano5020778  1
2015 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 Advances. 5: 17606-17614. PMID 28184300 DOI: 10.1039/C5Ra01315A  1
2015 Zubatiuk T, Kukuev MA, Korolyova AS, Gorb L, Nyporko A, Hovorun D, Leszczynski J. Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study. The Journal of Physical Chemistry. B. 119: 12741-9. PMID 26356008 DOI: 10.1021/Acs.Jpcb.5B04644  1
2015 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. The Journal of Physical Chemistry. A. 119: 8139-45. PMID 26098296 DOI: 10.1021/Acs.Jpca.5B03393  1
2015 Mikolajczyk A, Pinto HP, Gajewicz A, Puzyn T, Leszczynski J. Ab Initio Studies of Anatase TiO 2 (101) Surface-supported Au 8 Clusters Current Topics in Medicinal Chemistry. 15: 1859-1867. PMID 25961526 DOI: 10.2174/1568026615666150506151826  1
2015 Reis H, Rasulev B, Papadopoulos MG, Leszczynski J. Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes. Current Topics in Medicinal Chemistry. 15: 1845-58. PMID 25961522 DOI: 10.2174/1568026615666150506150601  1
2015 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. 134: 31-8. PMID 25911044 DOI: 10.1016/J.Chemosphere.2015.03.064  1
2015 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. 7: 6388. PMID 25776996 DOI: 10.1039/C5Nr90036K  1
2015 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. Combinatorial Chemistry & High Throughput Screening. 18: 376-86. PMID 25747446 DOI: 10.2174/1386207318666150305125044  1
2015 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. Journal of Computational Chemistry. 36: 1029-35. PMID 25736204 DOI: 10.1002/Jcc.23878  1
2015 Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. QSAR model as a random event: A case of rat toxicity. Bioorganic & Medicinal Chemistry. 23: 1223-30. PMID 25703247 DOI: 10.1016/J.Bmc.2015.01.055  1
2015 Paytakov G, Dinadayalane T, Leszczynski J. Toward selection of efficient density functionals for van der Waals molecular complexes: comparative study of C-H···π and N-H···π interactions. The Journal of Physical Chemistry. A. 119: 1190-200. PMID 25606662 DOI: 10.1021/Jp511450U  1
2015 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. 7: 2154-98. PMID 25580680 DOI: 10.1039/C4Nr06670G  1
2015 Shevchenko IV, Turcheniuk KV, Kirilchuk AA, Leszczynski J, Rozhenko AB. On the reaction of diaminocarbenes with aroylimines. The Journal of Organic Chemistry. 80: 1387-94. PMID 25549661 DOI: 10.1021/Jo502155J  1
2015 Yengui M, Pinto HP, Leszczynski J, Riedel D. Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 045001. PMID 25524935 DOI: 10.1088/0953-8984/27/4/045001  1
2015 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. The Journal of Physical Chemistry. A. 119: 383-94. PMID 25517862 DOI: 10.1021/Jp511040P  1
2015 Zubatiuk T, Shishkin O, Gorb L, Hovorun D, Leszczynski J. Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix. The Journal of Physical Chemistry. B. 119: 381-91. PMID 25495126 DOI: 10.1021/Jp5075225  1
2015 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. 26: 015701. PMID 25473798 DOI: 10.1088/0957-4484/26/1/015701  1
2015 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. Ecotoxicology and Environmental Safety. 112: 39-45. PMID 25463851 DOI: 10.1016/J.Ecoenv.2014.10.003  1
2015 Gu J, Wang J, Leszczynski J. Photoinduced electron detachment and proton transfer: the proposal for alternative path of formation of triplet states of guanine (G) and cytosine (C) pair. The Journal of Physical Chemistry. B. 119: 2454-8. PMID 25340559 DOI: 10.1021/Jp507385R  1
2015 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. Environmental Science and Pollution Research International. 22: 745-57. PMID 25223357 DOI: 10.1007/S11356-014-3566-4  1
2015 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. 9: 313-25. PMID 24983896 DOI: 10.3109/17435390.2014.930195  1
2015 Toropov AA, Toropova AP, Benfenati E, Nicolotti O, Carotti A, Nesmerak K, Veselinovic AM, Veselinovic JB, Duchowicz PR, Bacelo DE, Castro EA, Rasulev BF, Leszczynska D, Leszczynski J. QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. 560-585. DOI: 10.4018/978-1-4666-8136-1.ch015  1
2015 Toropova AP, Toropov AA, Veselinović JB, Veselinović AM, Benfenati E, Leszczynska D, Leszczynski J. Application of the Monte Carlo Method to prediction of Dispersibility of Graphene in Various Solvents International Journal of Environmental Research. 9: 1211-1216. DOI: 10.22059/Ijer.2015.1011  1
2015 Sviatenko LK, Okovytyy SI, Gorb L, Leszczynski J. Theoretical study on alkaline hydrolysis of trinitrotoluene: later steps VìSnik DnìPropetrovsʹKogo UnìVersitetu: Serìâ HìMìâ. 23: 1-7. DOI: 10.15421/081501  1
2015 Yengui M, Pinto HP, Leszczynski J, Riedel D. Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface Journal of Physics Condensed Matter. 27. DOI: 10.1088/0953-8984/27/4/045001  1
2015 Sizochenko N, Rasulev B, Gajewicz A, Mokshyna E, Kuz'min VE, Leszczynski J, Puzyn T. Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models Rsc Advances. 5: 77739-77745. DOI: 10.1039/C5Ra11399G  1
2015 Emami Khansari M, 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 Advances. 5: 17606-17614. DOI: 10.1039/c5ra01315a  1
2015 Nguyen VS, Majumdar D, Leszczynski J, Nguyen MT. Hydrogen release from ammonia alane-based materials: Formation of cyclotrialazane and alazine Journal of Physical Chemistry C. 119: 4524-4539. DOI: 10.1021/Jp511668Z  1
2015 Mikolajczyk A, Gajewicz A, Rasulev B, Schaeublin N, Maurer-Gardner E, Hussain S, Leszczynski J, Puzyn T. Zeta potential for metal oxide nanoparticles: A predictive model developed by a nano-quantitative structure-property relationship approach Chemistry of Materials. 27: 2400-2407. DOI: 10.1021/Cm504406A  1
2015 Sizochenko N, Jagiello K, Leszczynski J, Puzyn T. How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids Journal of Physical Chemistry C. 119: 25542-25547. DOI: 10.1021/Acs.Jpcc.5B05759  1
2015 Ivashchenko VI, Veprek S, Argon AS, Turchi PEA, Gorb L, Hill F, Leszczynski J. First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites Thin Solid Films. 578: 83-92. DOI: 10.1016/J.Tsf.2015.02.013  1
2015 Basaran I, Wang X, Alamgir A, Wang J, Haque SA, Zhang Y, Powell DR, Leszczynski J, Hossain MA. Synthesis and anion binding properties of a urea-based molecular cleft Tetrahedron Letters. 56: 657-661. DOI: 10.1016/J.Tetlet.2014.12.015  1
2015 Karabulut S, Leszczynski J. Molecular structure of aurothioglucose: a comprehensive computational study Tetrahedron. 71: 1815-1821. DOI: 10.1016/J.Tet.2015.02.007  0.01
2015 Karahan A, Karabulut S, Dal H, Kurtaran R, Leszczynski J. Experimental and theoretical investigation of a novel mononuclear copper(II) azido compound with tridentate (NNO) Schiff base Journal of Molecular Structure. 1093: 1-7. DOI: 10.1016/J.Molstruc.2015.02.065  0.01
2015 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 Journal of Food and Drug Analysis. 23: 168-175. DOI: 10.1016/j.jfda.2015.03.001  1
2015 Nguyen HT, Majumdar D, Leszczynski J, Nguyen MT. Borane and alane mediated hydrogen release from silane and methylsilane Chemical Physics Letters. 620: 38-42. DOI: 10.1016/J.Cplett.2014.12.010  1
2015 Kuramshina GM, Vakula OA, Vakula NI, Majouga AG, Senyavin VM, Gorb LG, Leszczynski J. Erratum to: Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole Structural Chemistry. 27: 221-223. DOI: 10.1007/s11224-015-0728-z  0.01
2015 Kuramshina GM, Vakula OA, Vakula NI, Majouga AG, Senyavin VM, Gorb LG, Leszczynski J. Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole Structural Chemistry. 27: 209-219. DOI: 10.1007/S11224-015-0728-Z  0.01
2015 Karabulut S, Uysal D, Leszczynski J. A new hybrid (experimental–theoretical) quantitative method for detection of relative anomer concentrations in water Structural Chemistry. 27: 449-455. DOI: 10.1007/S11224-015-0722-5  0.01
2015 Tinkov OV, Ognichenko LN, Kuz’min VE, Gorb LG, Kosinskaya AP, Muratov NN, Muratov EN, Hill FC, Leszczynski J. Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity Structural Chemistry. 27: 191-198. DOI: 10.1007/S11224-015-0715-4  0.01
2015 Omelchenko IV, Shishkin OV, Gorb L, Leszczynski J. Aromaticity and conformational flexibility of five-membered monoheterocycles: pyrrole-like and thiophene-like structures Structural Chemistry. 27: 101-109. DOI: 10.1007/S11224-015-0707-4  0.01
2015 Golius A, Gorb L, Michalkova Scott A, Hill FC, Felt D, Larson S, Ballard J, Leszczynski J. Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution Structural Chemistry. 26: 1273-1280. DOI: 10.1007/S11224-015-0684-7  1
2015 Golius A, Gorb L, Michalkova Scott A, Hill FC, Leszczynski J. Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution Structural Chemistry. 26: 1281-1286. DOI: 10.1007/S11224-014-0526-Z  0.01
2015 Sizochenko N, Kuz’min V, Ognichenko L, Leszczynski J. Introduction of simplex-informational descriptors for QSPR analysis of fullerene derivatives Journal of Mathematical Chemistry. 54: 698-706. DOI: 10.1007/S10910-015-0581-8  0.01
2015 Shukla MK, Leszczynski J. ChemInform Abstract: Tautomerism in Nucleic Acid Bases and Base Pairs: A Brief Overview Cheminform. 46: no-no. DOI: 10.1002/CHIN.201512338  0.01
2014 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. 6: 13986-93. PMID 25317542 DOI: 10.1039/C4Nr03487B  1
2014 Turabekova MA, Rasulev BF, Dzhakhangirov FN, Toropov AA, Leszczynska D, Leszczynski J. Aconitum and delphinium diterpenoid alkaloids of local anesthetic activity: comparative QSAR analysis based on GA-MLRA/PLS and optimal descriptors approach. Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews. 32: 213-38. PMID 25226219 DOI: 10.1080/10590501.2014.938886  1
2014 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. Ecotoxicology and Environmental Safety. 108: 203-9. PMID 25086232 DOI: 10.1016/J.Ecoenv.2014.07.005  1
2014 Sviatenko L, Kinney C, Gorb L, Hill FC, Bednar AJ, Okovytyy S, Leszczynski J. Comprehensive investigations of kinetics of alkaline hydrolysis of TNT (2,4,6-trinitrotoluene), DNT (2,4-dinitrotoluene), and DNAN (2,4-dinitroanisole). Environmental Science & Technology. 48: 10465-74. PMID 25083594 DOI: 10.1021/es5026678  1
2014 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. The Journal of Physical Chemistry. A. 118: 5727-33. PMID 25007126 DOI: 10.1021/jp504618h  1
2014 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. Ecotoxicology and Environmental Safety. 107: 162-9. PMID 24949897 DOI: 10.1016/J.Ecoenv.2014.05.026  1
2014 Sviatenko LK, Gorb L, Hovorun D, Leszczynski J. In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine. Chemical Research in Toxicology. 27: 981-9. PMID 24841187 DOI: 10.1021/Tx5000427  1
2014 He X, Aker WG, Leszczynski J, Hwang HM. Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems. Journal of Food and Drug Analysis. 22: 128-46. PMID 24673910 DOI: 10.1016/j.jfda.2014.01.011  1
2014 Karabulut S, Paytakov G, Leszczynski J. Reduction of aflatoxin B1 to aflatoxicol: a comprehensive DFT study provides clues to its toxicity. Journal of the Science of Food and Agriculture. 94: 3134-40. PMID 24652695 DOI: 10.1002/jsfa.6663  1
2014 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. Physical Chemistry Chemical Physics : Pccp. 16: 6568-74. PMID 24569645 DOI: 10.1039/c3cp55411b  1
2014 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. Organic & Biomolecular Chemistry. 12: 2045-8. PMID 24554233 DOI: 10.1039/C4Ob00116H  1
2014 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. Journal of Molecular Modeling. 20: 2115. PMID 24549791 DOI: 10.1007/s00894-014-2115-x  1
2014 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. 6: 3488-95. PMID 24548972 DOI: 10.1039/C3Nr05772K  1
2014 Sergeieva TY, Voskoboynik OY, Okovytyy SI, Kovalenko SI, Shishkina SV, Shishkin OV, Leszczynski J. Hydrazinolysis of 3-R-[1,2,4]triazino[2,3-c]quinazolin-2-ones. Synthetic and theoretical aspects. The Journal of Physical Chemistry. A. 118: 1895-905. PMID 24533576 DOI: 10.1021/jp4052616  1
2014 Toropov AA, Toropova AP, Raska I, Leszczynska D, Leszczynski J. Comprehension of drug toxicity: software and databases. Computers in Biology and Medicine. 45: 20-5. PMID 24480159 DOI: 10.1016/J.Compbiomed.2013.11.013  1
2014 Rozhenko AB, Schoeller WW, Leszczynski J. On the stability of perfluoroalkyl-substituted singlet carbenes: a coupled-cluster quantum chemical study. The Journal of Physical Chemistry. A. 118: 1479-88. PMID 24471524 DOI: 10.1021/Jp408778X  1
2014 Gu J, Wang J, Leszczynski J. Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra. The Journal of Physical Chemistry. B. 118: 915-20. PMID 24397482 DOI: 10.1021/jp409247d  1
2014 Karabulut S, Namli H, Kurtaran R, Yildirim LT, Leszczynski J. Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide. Journal of Molecular Graphics & Modelling. 48: 1-8. PMID 24361848 DOI: 10.1016/j.jmgm.2013.11.001  1
2014 Lubinski L, Urbaszek P, Gajewicz A, Cronin MT, Enoch SJ, Madden JC, Leszczynska D, Leszczynski J, Puzyn T. Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling. Sar and Qsar in Environmental Research. 24: 995-1008. PMID 24313439 DOI: 10.1080/1062936X.2013.840679  0.01
2014 Okovytyy SI, Kopteva SD, Voronkov EO, Sergeieva TY, Kapusta KS, Dmitrikova LV, Leszczynski J. Ідентифікація N-метил-4-толіл-1-(4-бромонафтил)аміну та N-феніл-1-(4-бромонафтил)аміну за даними спектрів 1H ЯМР: комплексне експериментальне та теоретичне дослідження вісник дніпропетровського університету. серія хімія. 21: 7. DOI: 10.15421/081313  0.01
2014 Sergeieva TY, Voskoboynik OY, Okovytyy SI, Kovalenko SI, Leszczynski J. Таутомерія 4-гідразинохіназолінів, коливальні спектри та комп'ютерне моделювання вісник дніпропетровського університету. серія хімія. 21: 35. DOI: 10.15421/081303  0.01
2014 Scott AM, Gorb L, Burns EA, Yashkin SN, Hill FC, Leszczynski J. Toward accurate and efficient predictions of entropy and gibbs free energy of adsorption of high nitrogen compounds on carbonaceous materials Journal of Physical Chemistry C. 118: 4774-4783. DOI: 10.1021/jp4121832  1
2014 Tsendra O, Scott AM, Gorb L, Boese AD, Hill FC, Ilchenko MM, Leszczynska D, Leszczynski J. Adsorption of nitrogen-containing compounds on the (100) α-quartz surface: Ab initio cluster approach Journal of Physical Chemistry C. 118: 3023-3034. DOI: 10.1021/Jp406827H  1
2014 Pinto HP, Michalkova A, Leszczynski J. First-Principles Studies of Paramagnetic Vivianite Fe3(PO4)2·8H2O Surfaces The Journal of Physical Chemistry C. 118: 6110-6121. DOI: 10.1021/JP404896Q  0.01
2014 Karabulut S, Leszczynski J. Combining ab initio calculations and Fourier-transform infrared (FT-IR) spectroscopy for quantitative analysis of multicomponent systems in solution: Tautomer proportions of ethyl acetoacetate Vibrational Spectroscopy. 74: 1-5. DOI: 10.1016/J.Vibspec.2014.06.006  0.01
2014 Ivashchenko V, Veprek S, Turchi P, Shevchenko V, Leszczynski J, Gorb L, Hill F. First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures Thin Solid Films. 564: 284-293. DOI: 10.1016/J.TSF.2014.05.036  0.01
2014 Jagiello K, Sosnowska A, Walker S, Haranczyk M, Gajewicz A, Kawai T, Suzuki N, Leszczynski J, Puzyn T. Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs Structural Chemistry. 25: 997-1004. DOI: 10.1007/S11224-014-0419-1  0.08
2014 Toropova AP, Toropov AA, Kudyshkin VO, Leszczynska D, Leszczynski J. Optimal descriptors as a tool to predict the thermal decomposition of polymers Journal of Mathematical Chemistry. 52: 1171-1181. DOI: 10.1007/S10910-014-0323-3  0.01
2014 Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Leszczynski J. Theoretical Study of One-Electron Reduction And Oxidation Potentials of N-Heterocyclic Compounds Chemistry of Heterocyclic Compounds. 50: 311-318. DOI: 10.1007/S10593-014-1484-5  0.01
2014 Shishkin OV, Zubatyuk RI, Desenko SM, Leszczynski J. A Theoretical Investigation of the Relative Stability of Isomeric Dihydropyridines Chemistry of Heterocyclic Compounds. 50: 327-335. DOI: 10.1007/s10593-014-1480-9  0.01
2014 Rossikhin V, Voronkov E, Okovytyy S, Sergeieva T, Kapusta K, Leszczynski J. Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets International Journal of Quantum Chemistry. 114: 689-695. DOI: 10.1002/QUA.24617  0.01
2013 Toropova AP, Toropov AA, Martyanov SE, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants. Molecular Informatics. 32: 145-54. PMID 27481276 DOI: 10.1002/Minf.201200069  1
2013 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. Journal of Chemical Theory and Computation. 9: 1016-26. PMID 26588744 DOI: 10.1021/ct300889b  1
2013 Hassan A, Dinadayalane TC, Grabowski SJ, Leszczynski J. Structural, energetic, spectroscopic and QTAIM analyses of cation-π interactions involving mono- and bi-cyclic ring fused benzene systems. Physical Chemistry Chemical Physics : Pccp. 15: 20839-56. PMID 24196371 DOI: 10.1039/C3Cp53927J  1
2013 Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to adenine: a self-catalytic mechanism for an abiotic approach. The Journal of Physical Chemistry. B. 117: 14039-45. PMID 24147593 DOI: 10.1021/Jp409296K  1
2013 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. Physical Chemistry Chemical Physics : Pccp. 15: 18155-66. PMID 24065071 DOI: 10.1039/C3Cp51584B  1
2013 Karabulut S, Namli H, Leszczynski J. Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. Journal of Computer-Aided Molecular Design. 27: 681-8. PMID 23922034 DOI: 10.1007/s10822-013-9669-z  1
2013 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. 93: 1125-30. PMID 23911262 DOI: 10.1016/j.chemosphere.2013.06.035  0.04
2013 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. The Journal of Physical Chemistry. B. 117: 9333-42. PMID 23902343 DOI: 10.1021/Jp404540X  1
2013 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. Organic & Biomolecular Chemistry. 11: 5798-808. PMID 23900343 DOI: 10.1039/C3Ob40878G  1
2013 Kadlubanski P, Calderón-Mojica K, Rodriguez WA, Majumdar D, Roszak S, Leszczynski J. Role of the multipolar electrostatic interaction energy components in strong and weak cation-π interactions. The Journal of Physical Chemistry. A. 117: 7989-8000. PMID 23895641 DOI: 10.1021/jp404245q  1
2013 Chomicz L, Leszczynski J, Rak J. Electron-induced degradation of 8-bromo-2'-deoxyadenosine 3',5'-diphosphate, a DNA radiosensitizing nucleotide. The Journal of Physical Chemistry. B. 117: 8681-8. PMID 23802987 DOI: 10.1021/jp4022689  1
2013 Karabulut S, Leszczynski J. Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents. Journal of Molecular Modeling. 19: 3637-45. PMID 23756829 DOI: 10.1007/s00894-013-1902-0  1
2013 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. 92: 31-7. PMID 23566368 DOI: 10.1016/J.Chemosphere.2013.03.012  1
2013 Nguyen VS, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of the decomposition of formamide in the presence of water molecules Journal of Physical Chemistry A. 117: 2543-2555. PMID 23461351 DOI: 10.1021/Jp312853J  1
2013 Palamarchuk GV, Shishkin OV, Gorb L, Leszczynski J. Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities. The Journal of Physical Chemistry. B. 117: 2841-9. PMID 23425497 DOI: 10.1021/jp311363c  1
2013 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. Biochemical and Biophysical Research Communications. 432: 214-25. PMID 23402755 DOI: 10.1016/J.Bbrc.2013.02.011  1
2013 Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to purine: an energetically viable mechanistic reaction pathway. The Journal of Physical Chemistry. B. 117: 2314-20. PMID 23347082 DOI: 10.1021/Jp311423Q  1
2013 Sviatenko LK, Gorb L, Hill FC, Leszczynski J. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. Journal of Computational Chemistry. 34: 1094-100. PMID 23335274 DOI: 10.1002/jcc.23228  1
2013 Dinadayalane TC, Paytakov G, Leszczynski J. Computational study on C-H...π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. Journal of Molecular Modeling. 19: 2855-64. PMID 23247410 DOI: 10.1007/s00894-012-1729-0  1
2013 Shishkin OV, Dopieralski P, Omelchenko IV, Gorb L, Latajka Z, Leszczynski J. Entropy versus aromaticity in the conformational dynamics of aromatic rings. Journal of Molecular Modeling. 19: 4073-7. PMID 23179769 DOI: 10.1007/s00894-012-1670-2  1
2013 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. 90: 877-80. PMID 22921649 DOI: 10.1016/J.Chemosphere.2012.07.035  1
2013 Dinadayalane TC, Leszczynski J. Comparative Theoretical Study on the Positional Preference for Functionalization of Two OH and SH Groups with (5,5) Armchair SWCNT The Journal of Physical Chemistry C. 117: 14441-14450. DOI: 10.1021/JP404592U  0.01
2013 Wu J, Ayasoufi A, Leszczynski J, Hagelberg F. Geometric, Magnetic, and Adsorption Properties of Cross-Linking Carbon Nanotubes: A Computational Study The Journal of Physical Chemistry C. 117: 3646-3652. DOI: 10.1021/JP3119814  0.01
2013 Yuldasheva GA, Zhidomirov GM, Leszczynski J, Ilin AI. The effect of the amphoteric properties of amino acids in the zwitterionic form on the structure of iodine complex compounds in aqueous solutions Journal of Molecular Structure. 1033: 321-330. DOI: 10.1016/J.MOLSTRUC.2012.10.031  0.01
2013 Nguyen VS, Majumdar D, Leszczynski J, Nguyen MT. Hydrogen release from systems containing phosphine, borane, alane and galane: A mechanistic study Chemical Physics Letters. 584: 30-36. DOI: 10.1016/j.cplett.2013.08.014  1
2013 Vakula NI, Kuramshina GM, Gorb LG, Hill F, Leszczynski J. Adsorption and diffusion of a silver atom and its cation on α-SiO2 (001): Comparison of a pure surface with a surface containing an Al defect Chemical Physics Letters. 567: 27-33. DOI: 10.1016/J.Cplett.2013.02.067  0.01
2013 Saha S, Dinadayalane TC, Leszczynska D, Leszczynski J. DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT) Chemical Physics Letters. 565: 69-73. DOI: 10.1016/J.Cplett.2013.01.021  0.01
2013 Czyżnikowska Ż, Góra RW, Zaleśny R, Bartkowiak W, Baranowska-Łączkowska A, Leszczynski J. The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes Chemical Physics Letters. 555: 230-234. DOI: 10.1016/J.CPLETT.2012.10.087  0.01
2013 Shukla MK, Leszczynski J. Nucleic Acids: Ground-State and Excited-State Properties, Structures, and Interactions and Environmental Aspects as Revealed by Computational Studies Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. DOI: 10.1016/B978-0-12-409547-2.11020-0  1
2013 Sheng Y, Leszczynski J. Thermal racemization of spiropyrans: implication of substituent and solvent effects revealed by computational study Structural Chemistry. 25: 667-677. DOI: 10.1007/s11224-013-0374-2  0.01
2013 Toropova AP, Toropov AA, Puzyn T, Benfenati E, Leszczynska D, Leszczynski J. Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems Journal of Mathematical Chemistry. 51: 2230-2237. DOI: 10.1007/S10910-013-0211-2  0.01
2013 Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPRs of enthalpies of formation of organometallic compounds Journal of Mathematical Chemistry. 51: 1684-1693. DOI: 10.1007/S10910-013-0177-0  0.01
2013 Shukla MK, Leszczynski J. Tautomerism in nucleic acid bases and base pairs: A brief overview Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 637-649. DOI: 10.1002/wcms.1145  1
2013 Rozhenko AB, Mykhaylychenko SS, Pikun NV, Shermolovich YG, Leszczynski J. Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation International Journal of Quantum Chemistry. 114: 241-248. DOI: 10.1002/QUA.24546  0.01
2012 Ognichenko LN, Kuz'min VE, Gorb L, Hill FC, Artemenko AG, Polischuk PG, Leszczynski J. QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure. Molecular Informatics. 31: 273-80. PMID 27477097 DOI: 10.1002/Minf.201100102  1
2012 Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: classification model for predictions of anti-sarcoma activity. Current Topics in Medicinal Chemistry. 12: 2741-4. PMID 23368100 DOI: 10.2174/1568026611212240004  1
2012 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. Current Drug Safety. 7: 257-61. PMID 23062237 DOI: 10.2174/157488612804096542  1
2012 Scott AM, Gorb L, Mobley EA, Hill FC, Leszczynski J. Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 13307-17. PMID 22909085 DOI: 10.1021/La3027286  1
2012 Isayev O, Crespo-Hernández CE, Gorb L, Hill FC, Leszczynski J. In silico structure-function analysis of E. cloacae nitroreductase. Proteins. 80: 2728-41. PMID 22865652 DOI: 10.1002/Prot.24157  1
2012 Cleaves HJ, Michalkova Scott A, Hill FC, Leszczynski J, Sahai N, Hazen R. Mineral-organic interfacial processes: potential roles in the origins of life. Chemical Society Reviews. 41: 5502-25. PMID 22743683 DOI: 10.1039/C2Cs35112A  1
2012 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. 89: 1098-102. PMID 22704203 DOI: 10.1016/J.Chemosphere.2012.05.077  1
2012 Gu J, Leszczynski J, Schaefer HF. Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments. Chemical Reviews. 112: 5603-40. PMID 22694487 DOI: 10.1021/Cr3000219  0.01
2012 Gajewicz A, Rasulev B, Dinadayalane TC, Urbaszek P, Puzyn T, Leszczynska D, Leszczynski J. Advancing risk assessment of engineered nanomaterials: application of computational approaches. Advanced Drug Delivery Reviews. 64: 1663-93. PMID 22664229 DOI: 10.1016/J.Addr.2012.05.014  1
2012 Campbell PE, Isayev O, Ali SA, Roth WW, Huang MB, Powell MD, Leszczynski J, Bond VC. Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling. Journal of Molecular Modeling. 18: 4603-13. PMID 22643973 DOI: 10.1007/S00894-012-1452-X  1
2012 Toropov AA, Toropova AP, Rasulev BF, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical. Journal of Computational Chemistry. 33: 1902-6. PMID 22641453 DOI: 10.1002/Jcc.23022  1
2012 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. Anti-Cancer Agents in Medicinal Chemistry. 12: 807-17. PMID 22583412 DOI: 10.2174/187152012802650255  1
2012 Wang J, Gu J, Leszczynski J. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. Journal of Computational Chemistry. 33: 1587-93. PMID 22514093 DOI: 10.1002/Jcc.22991  0.01
2012 Hill FC, Sviatenko LK, Gorb L, Okovytyy SI, Blaustein GS, Leszczynski J. DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds. Chemosphere. 88: 635-43. PMID 22513338 DOI: 10.1016/J.Chemosphere.2012.03.048  1
2012 Wang J, Gu J, Leszczynski J. Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions. Chemical Communications (Cambridge, England). 48: 3626-8. PMID 22391888 DOI: 10.1039/C2Cc16600C  0.01
2012 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. The Journal of Physical Chemistry. A. 116: 2333-42. PMID 22315946 DOI: 10.1021/Jp211911U  0.01
2012 Gu J, Wang J, Xie Y, Leszczynski J, Schaefer HF. Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. Journal of Computational Chemistry. 33: 817-21. PMID 22298190 DOI: 10.1002/Jcc.22880  0.01
2012 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. 4: 1312-20. PMID 22273747 DOI: 10.1039/C2Nr11439A  1
2012 Scott AM, Petrova T, Odbadrakh K, Nicholson DM, Fuentes-Cabrera M, Lewis JP, Hill FC, Leszczynski J. Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be). Journal of Molecular Modeling. 18: 3363-78. PMID 22271094 DOI: 10.1007/S00894-011-1338-3  1
2012 Gu J, Wang J, Leszczynski J. Electron attachment to the cytosine-centered DNA single strands: does base stacking matter? The Journal of Physical Chemistry. B. 116: 1458-66. PMID 22225006 DOI: 10.1021/Jp211386X  0.01
2012 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. 24: 72-7. PMID 22121071 DOI: 10.1002/Chir.21028  1
2012 Sokalski WA, Burda JV, Leszczyński J. International conference: Modeling and Design of Molecular Materials--MDMM 2010 (4-8 July 2010, Wrocław, Poland). Journal of Molecular Modeling. 17: 2131. PMID 21805126 DOI: 10.1007/S00894-011-1186-1  0.01
2012 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. Journal of Molecular Modeling. 18: 1273-84. PMID 21735122 DOI: 10.1007/S00894-011-1152-Y  1
2012 Michalkova A, Tulyani S, Beals J, Leszczynski J. Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene) Journal of Molecular Modeling. 18: 239-250. PMID 21523541 DOI: 10.1007/S00894-011-1058-8  1
2012 Rasulev B, Watkins M, Theodore M, Jackman J, Leszczynski J. Structures and stabilities: Quantum-chemical study of Aun (n = 2-2016) nanoclusters by extended Huckel and DFT approaches Nanoscience and Nanotechnology - Asia. 2: 2-10. DOI: 10.2174/2210681211202010002  1
2012 Saha S, Dinadayalane TC, Murray JS, Leszczynska D, Leszczynski J. Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach The Journal of Physical Chemistry C. 116: 22399-22410. DOI: 10.1021/Jp307090T  0.01
2012 Michalkova Scott A, Dawley MM, Orlando TM, Hill FC, Leszczynski J. Theoretical study of the roles of Na+ and water on the adsorption of formamide on kaolinite surfaces Journal of Physical Chemistry C. 116: 23992-24005. DOI: 10.1021/Jp3045324  1
2012 Dawley MM, Scott AM, Hill FC, Leszczynski J, Orlando TM. Adsorption of formamide on kaolinite surfaces: A combined infrared experimental and theoretical study Journal of Physical Chemistry C. 116: 23981-23991. DOI: 10.1021/Jp304529N  1
2012 Furmanchuk A, Leszczynski J, Tretiak S, Kilina SV. Morphology and optical response of carbon nanotubes functionalized by conjugated polymers Journal of Physical Chemistry C. 116: 6831-6840. DOI: 10.1021/Jp211541Q  1
2012 Turabekova MA, Dinadayalane TC, Leszczynska D, Leszczynski J. Comprehensive Study on the Dissociative Chemisorption of NH3 on the Sidewalls of Stone–Wales Defective Armchair (5,5) Single-Walled Carbon Nanotubes The Journal of Physical Chemistry C. 116: 6012-6021. DOI: 10.1021/Jp2098685  0.01
2012 Shukla MK, Dubey M, Zakar E, Leszczynski J. Density functional theory investigation of electronic structures and properties of Ag n-C 60-Ag n nanocontacts Journal of Physical Chemistry C. 116: 1966-1972. DOI: 10.1021/Jp209054K  1
2012 Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. 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 Chemical Physics Letters. 542: 134-137. DOI: 10.1016/J.Cplett.2012.05.073  0.01
2012 Saha S, Dinadayalane TC, Leszczynska D, Leszczynski J. Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors Chemical Physics Letters. 541: 85-91. DOI: 10.1016/J.Cplett.2012.05.050  0.01
2012 Adegoke A, Wang J, Leszczynski J. A TD-DFT study of the optical properties of (2,7-fluorene)-heterocyclic derivatives Chemical Physics Letters. 532: 63-67. DOI: 10.1016/J.Cplett.2012.02.065  0.01
2012 Enwerem I, Wang J, Leszczynski J. In search of active RGD peptides: Theoretical study of hydrogen bonding in five-member ring cyclic-RGD isomers Computational and Theoretical Chemistry. 998: 141-147. DOI: 10.1016/J.Comptc.2012.07.013  0.01
2012 Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: Models of toxicity of binary mixtures Chemometrics and Intelligent Laboratory Systems. 119: 39-43. DOI: 10.1016/J.Chemolab.2012.10.001  0.01
2012 Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: Quantitative models for estimating bioconcentration factor of organic compounds Chemometrics and Intelligent Laboratory Systems. 118: 70-73. DOI: 10.1016/J.Chemolab.2012.08.002  0.01
2012 Toropov AA, Toropova AP, Martyanov SE, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches Chemometrics and Intelligent Laboratory Systems. 112: 65-70. DOI: 10.1016/J.Chemolab.2011.12.003  1
2012 Toropova A, Toropov A, Martyanov S, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna Chemometrics and Intelligent Laboratory Systems. 110: 177-181. DOI: 10.1016/J.Chemolab.2011.10.005  0.01
2012 Toropova AP, Toropov AA, Rasulev BF, Benfenati E, Gini G, Leszczynska D, Leszczynski J. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES Structural Chemistry. 23: 1873-1878. DOI: 10.1007/S11224-012-9996-Z  1
2012 Omelchenko IV, Shishkin OV, Gorb L, Hill FC, Leszczynski J. Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes Structural Chemistry. 23: 1585-1597. DOI: 10.1007/S11224-012-9971-8  0.01
2012 Shishkin OV, Konovalova IS, Zubatyuk RI, Palamarchuk GV, Shishkina SV, Biitseva AV, Rudenko IV, Tkachuk VA, Kornilov MY, Hordiyenko OV, Leszczynski J. Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1H-isoindol-3-amine Structural Chemistry. 24: 1089-1097. DOI: 10.1007/s11224-012-0131-y  0.01
2012 Omelchenko IV, Shishkin OV, Gorb L, Hill FC, Leszczynski J. Substituent effects and aromaticity of six-membered heterocycles Structural Chemistry. 24: 725-733. DOI: 10.1007/s11224-012-0124-x  0.01
2012 Barysz M, Klobukowski M, Leszczynski J. Relativistic study of tautomerism and core electron binding energies of thio-and selenocytosine Structural Chemistry. 23: 1293-1299. DOI: 10.1007/S11224-012-0049-4  1
2012 Scott AM, Petrova T, Hill F, Leszczynski J. Density functional theory study of interactions of cyclotrimethylene trinitramine (RDX) and triacetone triperoxide (TATP) with metal–organic framework (IRMOF-1(Be)) Structural Chemistry. 23: 1143-1154. DOI: 10.1007/S11224-011-9936-3  0.01
2012 Dinadayalane TC, Hassan A, Leszczynski J. A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1131-0  0.01
2012 Furmanchuk A, Isayev O, Dinadayalane TC, Leszczynska D, Leszczynski J. Mechanical properties of silicon nanowires Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 817-828. DOI: 10.1002/Wcms.1108  0.01
2012 Majumdar D, Roszak S, Leszczynski J. Theoretical studies on the structure and electronic properties of cubic gold nanoclusters Canadian Journal of Chemical Engineering. 90: 852-859. DOI: 10.1002/Cjce.21640  1
2012 Cleaves HJI, Michalkova Scott A, Hill FC, Leszczynski J, Sahai N, Hazen R. ChemInform Abstract: Mineral-Organic Interfacial Processes: Potential Roles in the Origins of Life Cheminform. 43: no-no. DOI: 10.1002/CHIN.201243274  0.01
2011 Gu J, Wang J, Leszczynski J. Low energy electron attachment to the adenosine site of DNA. The Journal of Physical Chemistry. B. 115: 14831-7. PMID 22034990 DOI: 10.1021/jp207801e  0.01
2011 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. Anti-Cancer Agents in Medicinal Chemistry. 11: 974-82. PMID 22023046 DOI: 10.2174/187152011797927625  1
2011 Tai TB, Kadłubański P, Roszak S, Majumdar D, Leszczynski J, Nguyen MT. Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2948-58. PMID 21984168 DOI: 10.1002/cphc.201100341  1
2011 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. Physical Chemistry Chemical Physics : Pccp. 13: 19499-507. PMID 21960161 DOI: 10.1039/c1cp21511f  0.01
2011 Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study Dalton Transactions. 40: 8540-8548. PMID 21776513 DOI: 10.1039/C1Dt10472A  1
2011 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. Physical Chemistry Chemical Physics : Pccp. 13: 20536-48. PMID 21725559 DOI: 10.1039/c1cp20905a  0.01
2011 Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. Journal of Computational Chemistry. 32: 2727-33. PMID 21656789 DOI: 10.1002/Jcc.21848  1
2011 Wang J, Gu J, Leszczynski J. The electronic spectra of the sandwich stacked PFBT: a theoretical study. The Journal of Physical Chemistry. A. 115: 6376-82. PMID 21630677 DOI: 10.1021/jp201145q  0.01
2011 Sviatenko L, Isayev O, Gorb L, Hill F, Leszczynski J. Toward robust computational electrochemical predicting the environmental fate of organic pollutants. Journal of Computational Chemistry. 32: 2195-203. PMID 21541957 DOI: 10.1002/Jcc.21803  1
2011 Zimmermann T, Leszczynski J, Burda JV. Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study. Journal of Molecular Modeling. 17: 2385-93. PMID 21523556 DOI: 10.1007/S00894-011-1031-6  1
2011 Saloni J, Kadłubański 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 : a European Journal of Chemical Physics and Physical Chemistry. 12: 1358-66. PMID 21488139 DOI: 10.1002/cphc.201000926  1
2011 Michalkova A, Robinson TL, Leszczynski J. Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water. Physical Chemistry Chemical Physics : Pccp. 13: 7862-81. PMID 21437301 DOI: 10.1039/c1cp00008j  1
2011 Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Formation and hydrogen release of hydrazine bisborane: Transfer vs. attachment of a borane Physical Chemistry Chemical Physics. 13: 6649-6656. PMID 21384002 DOI: 10.1039/C0Cp02484H  1
2011 Michalkova A, Gorb L, Hill F, Leszczynski J. Can the Gibbs free energy of adsorption be predicted efficiently and accurately: an M05-2X DFT study. The Journal of Physical Chemistry. A. 115: 2423-30. PMID 21361266 DOI: 10.1021/jp112240d  0.01
2011 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. Nature Nanotechnology. 6: 175-8. PMID 21317892 DOI: 10.1038/Nnano.2011.10  1
2011 Shim J, Klobukowski M, Barysz M, Leszczynski J. Calibration and applications of the ΔMP2 method for calculating core electron binding energies. Physical Chemistry Chemical Physics : Pccp. 13: 5703-11. PMID 21311785 DOI: 10.1039/C0Cp01591A  1
2011 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. Physical Chemistry Chemical Physics : Pccp. 13: 4311-7. PMID 21253641 DOI: 10.1039/C0Cp02177F  1
2011 Nguyen VS, Abbott HL, Dawley MM, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of formamide decomposition pathways Journal of Physical Chemistry A. 115: 841-851. PMID 21229996 DOI: 10.1021/Jp109143J  1
2011 Futera Z, Koval T, Leszczynski J, Gu J, Mitoraj M, Srebro M, Burda JV. Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study. The Journal of Physical Chemistry. A. 115: 784-94. PMID 21229993 DOI: 10.1021/Jp104726S  1
2011 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. 83: 287-94. PMID 21215986 DOI: 10.1016/j.chemosphere.2010.12.065  1
2011 Leszczynski J. Bionanoscience: Nano meets bio at the interface. Nature Nanotechnology. 5: 633-4. PMID 20818408 DOI: 10.1038/nnano.2010.182  0.01
2011 Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives. Molecular Diversity. 15: 249-56. PMID 20349134 DOI: 10.1007/S11030-010-9245-6  1
2011 Toropova A, Toropov A, Benfenati E, Gini G, Leszczynska D, Leszczynski J. QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes Open Chemistry. 9: 846-854. DOI: 10.2478/S11532-011-0064-0  0.01
2011 Gajewicz A, Puzyn T, Rasulev B, Leszczynska D, Leszczynski J. Metal oxide nanoparticles: Size-dependence of quantum-mechanical properties Nanoscience and Nanotechnology - Asia. 1: 53-58. DOI: 10.2174/2210681211101010053  1
2011 Shishkin OV, Dopieralski P, Omelchenko IV, Gorb L, Latajka Z, Leszczynski J. Dynamical Nonplanarity of Benzene. Evidences from the Car–Parrinello Molecular Dynamics Study The Journal of Physical Chemistry Letters. 2: 2881-2884. DOI: 10.1021/JZ201327T  0.01
2011 Wu J, Hagelberg F, Dinadayalane TC, Leszczynska D, Leszczynski J. Do Stone–Wales Defects Alter the Magnetic and Transport Properties of Single-Walled Carbon Nanotubes? The Journal of Physical Chemistry C. 115: 22232-22241. DOI: 10.1021/Jp207510N  0.01
2011 Furmanchuk A, Isayev O, Dinadayalane TC, Leszczynski J. Car–Parrinello Molecular Dynamics Simulations of Tensile Tests on Si⟨001⟩ Nanowires The Journal of Physical Chemistry C. 115: 12283-12292. DOI: 10.1021/Jp201948G  0.01
2011 Michalkova A, Kholod Y, Kosenkov D, Gorb L, Leszczynski J. Viability of pyrite pulled metabolism in the ‘iron-sulfur world’ theory: Quantum chemical assessment Geochimica Et Cosmochimica Acta. 75: 1933-1941. DOI: 10.1016/J.GCA.2011.01.015  0.01
2011 Gu J, Wang J, Leszczynski J. 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 Chemical Physics Letters. 512: 108-112. DOI: 10.1016/J.CPLETT.2011.06.085  0.01
2011 Majumdar D, Roszak S, Leszczynski J. Probing the structures and thermodynamic characteristics of the environment polluting mercuric halides, cyanides and thiocyanates Chemical Physics Letters. 501: 308-314. DOI: 10.1016/J.CPLETT.2010.11.043  0.01
2011 Blaszczyk T, Ciesielski M, Klimek M, Leszczynski J. Numerical solution of fractional oscillator equation Applied Mathematics and Computation. 218: 2480-2488. DOI: 10.1016/j.amc.2011.07.062  1
2011 Petrova T, Rasulev BF, Toropov AA, Leszczynska D, Leszczynski J. Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors Journal of Nanoparticle Research. 13: 3235-3247. DOI: 10.1007/S11051-011-0238-X  1
2011 Mikołajczyk MM, Zaleśny R, Czyżnikowska Ż, Toman P, Leszczynski J, Bartkowiak W. Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes Journal of Molecular Modeling. 17: 3025-3025. DOI: 10.1007/s00894-011-1008-5  0.01
2011 Voronkov E, Rossikhin V, Okovytyy S, Shatckih A, Bolshakov V, Leszczynski J. Novel physically adapted STO## -3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons International Journal of Quantum Chemistry. 112: 2444-2449. DOI: 10.1002/Qua.23256  0.01
2011 Nguyen MT, Majumdar D, Leszczynski J, Roszak S. Structure and Bonding of Simple Manganese‐Containing Compounds Patai's Chemistry of Functional Groups. DOI: 10.1002/9780470682531.Pat0535  1
2010 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. Molecular Informatics. 29: 394-406. PMID 27463195 DOI: 10.1002/Minf.201000001  1
2010 Rasulev B, Kusić 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. Journal of Environmental Monitoring : Jem. 12: 1037-44. PMID 21491673 DOI: 10.1039/B919489D  1
2010 Hossain MA, Saeed MA, Gryn'ova G, Powell DR, Leszczynski J. Unusual complexes of trapped methanol with azacryptands. Crystengcomm. 2010: 4042-4044. PMID 21423787 DOI: 10.1039/C0Ce00162G  1
2010 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. The Journal of Physical Chemistry. A. 114: 12701-8. PMID 21062075 DOI: 10.1021/Jp105354N  1
2010 Mikołajczyk MM, Zaleśny R, Czyżnikowska Z, Toman P, Leszczynski J, Bartkowiak W. Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes. Journal of Molecular Modeling. 17: 2143-9. PMID 20978917 DOI: 10.1007/s00894-010-0865-7  0.01
2010 Burda JV, Sokalski AW, Leszczynski J. International workshop on "Modeling interaction in biomolecules IV", held in Hrubá Skála, 14-19 September 2009. Journal of Molecular Modeling. 16: 1671. PMID 20848149 DOI: 10.1007/S00894-010-0843-0  1
2010 Uchimiya M, Gorb L, Isayev O, Qasim MM, Leszczynski J. One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives. Environmental Pollution (Barking, Essex : 1987). 158: 3048-53. PMID 20656388 DOI: 10.1016/J.Envpol.2010.06.033  1
2010 Czyznikowska Z, Góra RW, Zaleśny R, Lipkowski P, Jarzembska KN, Dominiak PM, Leszczynski J. Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs. The Journal of Physical Chemistry. B. 114: 9629-44. PMID 20604521 DOI: 10.1021/Jp101258Q  0.01
2010 Turabekova MA, Rasulev BF, Dzhakhangirov FN, Leszczynska D, Leszczynski J. Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP. European Journal of Medicinal Chemistry. 45: 3885-94. PMID 20594622 DOI: 10.1016/J.Ejmech.2010.05.042  1
2010 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. Physical Chemistry Chemical Physics : Pccp. 12: 9945-54. PMID 20532343 DOI: 10.1039/C002934C  1
2010 Gu J, Wang J, Leszczynski J. Electron attachment-induced DNA single-strand breaks at the pyrimidine sites. Nucleic Acids Research. 38: 5280-90. PMID 20430827 DOI: 10.1093/Nar/Gkq304  0.01
2010 Petrova T, Tarabara I, Palchikov V, Kasyan L, Kosenkov D, Okovytyy S, Gorb L, Shishkina S, Shishkin O, Leszczynski J. Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character. Organic & Biomolecular Chemistry. 8: 2142-57. PMID 20401391 DOI: 10.1039/B917850C  1
2010 Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J. Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach. Physical Chemistry Chemical Physics : Pccp. 12: 3363-75. PMID 20352671 DOI: 10.1039/B923930H  1
2010 Muratov EN, Kuz'min VE, Artemenko AG, Kovdienko NA, Gorb L, Hill F, Leszczynski J. New QSPR equations for prediction of aqueous solubility for military compounds. Chemosphere. 79: 887-90. PMID 20233619 DOI: 10.1016/J.Chemosphere.2010.02.030  0.01
2010 Xiong R, Keffer DJ, Fuentes-Cabrera M, Nicholson DM, Michalkova A, Petrova T, Leszczynski J, Odbadrakh K, Doss BL, Lewis JP. Effect of charge distribution on RDX adsorption in IRMOF-10. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 5942-50. PMID 20205416 DOI: 10.1021/La9039013  1
2010 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. The Journal of Physical Chemistry. A. 114: 4340-53. PMID 20201537 DOI: 10.1021/Jp910472C  0.01
2010 Basilevsky MV, Grigoriev FV, Nikitina EA, Leszczynski J. Implicit electrostatic solvent model with continuous dielectric permittivity function. The Journal of Physical Chemistry. B. 114: 2457-66. PMID 20166682 DOI: 10.1021/Jp9064399  0.01
2010 Bamgbelu A, Wang J, Leszczynski J. TDDFT study of the optical properties of Cy5 and its derivatives. The Journal of Physical Chemistry. A. 114: 3551-5. PMID 20155959 DOI: 10.1021/Jp908485Z  0.01
2010 Szyperska A, Rak J, Leszczynski J, Li X, Ko YJ, Wang H, Bowen KH. Low-energy-barrier proton transfer induced by electron attachment to the guanine...cytosine base pair. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 880-8. PMID 20127929 DOI: 10.1002/Cphc.200900810  1
2010 Sponer JE, Vázquez-Mayagoitia A, Sumpter BG, Leszczynski J, Sponer J, Otyepka M, Banás P, Fuentes-Cabrera M. Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 3057-65. PMID 20119984 DOI: 10.1002/Chem.200902068  0.01
2010 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. European Journal of Medicinal Chemistry. 45: 1387-94. PMID 20116899 DOI: 10.1016/J.Ejmech.2009.12.037  1
2010 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. Journal of Hazardous Materials. 176: 367-73. PMID 19962827 DOI: 10.1016/J.Jhazmat.2009.11.039  1
2010 Gu J, Wang J, Leszczynski J. Comprehensive analysis of DNA strand breaks at the guanosine site induced by low-energy electron attachment. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 175-81. PMID 19937667 DOI: 10.1002/Cphc.200900656  0.01
2010 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. The Journal of Physical Chemistry. A. 113: 11376-81. PMID 19780601 DOI: 10.1021/Jp9047709  0.01
2010 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. Journal of Computational Chemistry. 31: 381-92. PMID 19479738 DOI: 10.1002/Jcc.21333  1
2010 Zubatyuk RI, Gorb L, Shishkin OV, Qasim M, Leszczynski J. Exploration of density functional methods for one-electron reduction potential of nitrobenzenes. Journal of Computational Chemistry. 31: 144-50. PMID 19422001 DOI: 10.1002/Jcc.21301  0.01
2010 Michalkova A, Leszczynski J. Interactions of nerve agents with model surfaces: Computational approach Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 28: 1010-1017. DOI: 10.1116/1.3271148  0.01
2010 Shukla MK, Leszczynski J. 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 Molecular Physics. 108: 3131-3146. DOI: 10.1080/00268976.2010.496741  1
2010 Saloni J, Kolodziejczyk W, Roszak S, Majumdar D, Hill G, Leszczynski J. Local and Global Electronic Effects in Single and Double Boron-Doped Carbon Nanotubes The Journal of Physical Chemistry C. 114: 1528-1533. DOI: 10.1021/Jp910625W  0.01
2010 Odbadrakh K, Lewis JP, Nicholson DM, Petrova T, Michalkova A, Leszczynski J. Interactions of cyclotrimethylene trinitramine (RDX) with metal-organic framework IRMOF-1 Journal of Physical Chemistry C. 114: 3732-3736. DOI: 10.1021/Jp905459H  1
2010 Dinadayalane TC, Murray JS, Concha MC, Politzer P, Leszczynski J. Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect Journal of Chemical Theory and Computation. 6: 1351-1357. DOI: 10.1021/Ct900669T  0.01
2010 Xiong R, Odbadrakh K, Michalkova A, Luna JP, Petrova T, Keffer DJ, Nicholson DM, Fuentes-Cabrera MA, Lewis JP, Leszczynski J. Evaluation of functionalized isoreticular metal organic frameworks (IRMOFs) as smart nanoporous preconcentrators of RDX Sensors and Actuators, B: Chemical. 148: 459-468. DOI: 10.1016/J.Snb.2010.05.064  1
2010 Dinadayalane T, Hassan A, Leszczynski J. The effect of ring annelation to benzene on cation-π interactions: DFT study Journal of Molecular Structure. 976: 320-323. DOI: 10.1016/J.Molstruc.2010.03.084  0.01
2010 Shukla MK, Dubey M, Zakar E, Namburu R, Leszczynski J. Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson-Crick DNA base pairs Chemical Physics Letters. 496: 128-132. DOI: 10.1016/J.Cplett.2010.07.042  1
2010 Shukla MK, Dubey M, Zakar E, Namburu R, Leszczynski J. Interaction of nucleic acid bases and watson-crick base pairs with fullerene: Computational study Chemical Physics Letters. 493: 130-134. DOI: 10.1016/J.Cplett.2010.05.032  1
2010 Bolshakov V, Rossikhin V, Voronkov E, Okovytyy S, Leszczynski J. Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets Chemical Physics. 372: 67-71. DOI: 10.1016/J.Chemphys.2010.04.033  0.01
2010 Dinadayalane TC, Leszczynski J. Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene Structural Chemistry. 21: 1155-1169. DOI: 10.1007/S11224-010-9670-2  0.01
2010 Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL Journal of Mathematical Chemistry. 48: 959-987. DOI: 10.1007/S10910-010-9719-X  0.01
2010 Shukla MK, Leszczynski J. Guanine in water solution: Comprehensive study of hydration cage versus continuum solvation model International Journal of Quantum Chemistry. 110: 3027-3039. DOI: 10.1002/Qua.22873  1
2010 Okovytyy SI, Sviatenko LK, Gaponov AA, Kasyan LI, Tarabara IN, Leszczynski J. DFT Study on Tautomerism of Dihydro-2H-1,5-benzodiazepin-2-ones and Dihydro-2H-1,5-benzodiazepine-2-thiones European Journal of Organic Chemistry. 2010: 280-291. DOI: 10.1002/Ejoc.200900689  0.01
2010 Dodziuk H, Leszczynski J, Jackowski K. ChemInform Abstract: Theoretical Study of Spiropentane, Spiropentene and Spiropentadiene. Cheminform. 32: no-no. DOI: 10.1002/CHIN.200139022  0.01
2010 Leszczynski J, Yanov I. ChemInform Abstract: Possibility of the Existence of Non-Carbon Fullerenes: Ab initio HF and DFT/B3LYP Studies of the IV Main Group Fullerene-Like Species. Cheminform. 30: no-no. DOI: 10.1002/CHIN.199919001  0.01
2010 NOWEK A, LESZCZYNSKI J. ChemInform Abstract: Molecular Structure of the GeH2×××OH2 Complex. Cheminform. 28: no-no. DOI: 10.1002/CHIN.199731002  0.01
2010 KWIATKOWSKI JS, LESZCZYNSKI J. ChemInform Abstract: Molecular Structure and Vibrational IR Spectra of Cytosine and Its Thio and Seleno Analogues by Density Functional Theory and Conventional ab initio Calculations Cheminform. 27: no-no. DOI: 10.1002/CHIN.199619026  0.01
2010 BRODY HK, MAGERS DH, LESZCZYNSKI J. ChemInform Abstract: Ab Initio Studies of Methylenecarbene and Isoelectronic Species. Cheminform. 27: no-no. DOI: 10.1002/CHIN.199610045  0.01
2010 SPONER J, LESZCZYNSKI J. ChemInform Abstract: Tautomerism of Xanthine: The Second-Order Moeller-Plesset Study Cheminform. 27: no-no. DOI: 10.1002/CHIN.199610044  0.01
2010 KORKIN AA, MURASHOV VV, LESZCZYNSKI J, VON RAGUE SCHLEYER P. ChemInform Abstract: Theoretical Study of Cyclic Si5H+ 5 Structural Isomers. Are There Any Analogies with the Corresponding Carbon Species? Cheminform. 27: no-no. DOI: 10.1002/CHIN.199610001  0.01
2010 WIBERG KB, THIEL Y, GOODMAN L, LESZCZYNSKI J. ChemInform Abstract: Acetaldehyde: Harmonic Frequencies, Force Field, and Infrared Intensities. Cheminform. 27: no-no. DOI: 10.1002/CHIN.199604031  0.01
2010 NOWAK MJ, ROSTKOWSKA H, LAPINSKI L, KWIATKOWSKI JS, LESZCZYNSKI J. ChemInform Abstract: Tautomerism N(9)H ⇔ N(7)H of Purine, Adenine, and 2- Chloroadenine: Combined Experimental IR Matrix Isolation and ab initio Quantum Mechanical Studies. Cheminform. 25: no-no. DOI: 10.1002/CHIN.199431033  0.01
2010 LESZCZYNSKI J. ChemInform Abstract: Tautomers of 6-Thioguanine: Structures and Properties Cheminform. 24: no-no. DOI: 10.1002/CHIN.199330045  0.01
2010 KWIATKOWSKI JS, LESZCZYNSKI J. ChemInform Abstract: Ab initio Hartree-Fock and Post-Hartree-Fock Studies of Molecular Structures and Vibrational Spectra of Thioformaldehyde and Its Fluoro, Chloro, and Bromo Derivatives. Cheminform. 24: no-no. DOI: 10.1002/CHIN.199325049  0.01
2010 LESZCZYNSKI J, KWIATKOWSKI JS. ChemInform Abstract: Molecular Structures and Properties of Phosphine Selenide and Selenophosphinous Acid Revealed by ab initio Post-Hartree-Fock Studies. Cheminform. 24: no-no. DOI: 10.1002/CHIN.199320002  0.01
2010 LESZCZYNSKI J, KWIATKOWSKI JS, LESZCZYNSKA D. ChemInform Abstract: Is the Structure of Selenoformamide Similar to Those of Formamide and Thioformamide? Cheminform. 24: no-no. DOI: 10.1002/chin.199313240  0.01
2010 LESZCZYNSKI J, KWIATKOWSKI JS. ChemInform Abstract: Molecular Structures of M2O (M: B, Al, Ga) Suboxides. Bent or Linear? Cheminform. 23: no-no. DOI: 10.1002/CHIN.199236002  0.01
2010 SZCZESNIAK M, LESZCZYNSKI J, PERSON WB. ChemInform Abstract: Identification of the Imino-Oxo Form of 1-Methylcytosine. Cheminform. 23: no-no. DOI: 10.1002/CHIN.199228181  0.01
2010 LESZCZYNSKI J. ChemInform Abstract: Tautomerism of Uracil: The Final Chapter? Fourth-Order Electron Correlation Contributions to the Relative Energies of Tautomers Cheminform. 23: no-no. DOI: 10.1002/CHIN.199224035  0.01
2010 LESZCZYNSKI J, LAMMERTSMA K. ChemInform Abstract: 2,4-Dithiouracil Tautomers: Structures and Energies Cheminform. 22: no-no. DOI: 10.1002/CHIN.199131059  0.01
2010 Shukla MK, Leszczynski J. Electronic-Excited-State Structures and Properties of Hydrated DNA Bases and Base Pairs Hydrogen Bonding and Transfer in the Excited State. 1: 125-147. DOI: 10.1002/9780470669143.ch5  1
2009 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. Environmental Science & Technology. 43: 9208-15. PMID 20000511 DOI: 10.1021/Es902566B  1
2009 Sheng Y, Bean HD, Mamajanov I, Hud NV, Leszczynski J. Comprehensive investigation of the energetics of pyrimidine nucleoside formation in a model prebiotic reaction. Journal of the American Chemical Society. 131: 16088-95. PMID 19839590 DOI: 10.1021/Ja900807M  1
2009 Puzyn T, Leszczynska D, Leszczynski J. Toward the development of "nano-QSARs": advances and challenges. Small (Weinheim An Der Bergstrasse, Germany). 5: 2494-509. PMID 19787675 DOI: 10.1002/Smll.200900179  1
2009 Kobyłecka M, Leszczynski J, Rak J. Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA pi-stack: A computational study. The Journal of Chemical Physics. 131: 085103. PMID 19725636 DOI: 10.1063/1.3204939  0.01
2009 Wang J, Gu J, Leszczynski J. Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study. The Journal of Physical Chemistry. A. 113: 10224-30. PMID 19711936 DOI: 10.1021/Jp903168C  0.01
2009 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. The Journal of Physical Chemistry. A. 113: 9386-95. PMID 19630370 DOI: 10.1021/Jp903993S  0.01
2009 Puzyn T, Mostrag A, Falandysz J, Kholod Y, Leszczynski J. Predicting water solubility of congeners: chloronaphthalenes--a case study. Journal of Hazardous Materials. 170: 1014-22. PMID 19524360 DOI: 10.1016/J.Jhazmat.2009.05.079  0.04
2009 Barysz M, Mentel Ł, Leszczyński J. Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functions. The Journal of Chemical Physics. 130: 164114. PMID 19405568 DOI: 10.1063/1.3119714  0.01
2009 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. The Journal of Physical Chemistry. B. 113: 6140-50. PMID 19351126 DOI: 10.1021/Jp810570W  1
2009 Sokalski WA, Burda JV, Leszczyński J. International conference: Modeling & Design of Molecular Materials - MDMM 2008 (23–28 June 2008, Piechowice, Poland) Journal of Molecular Modeling. 15: 565-565. PMID 19308467 DOI: 10.1007/S00894-009-0490-5  1
2009 Zubatyuk RI, Shishkin OV, Gorb L, Leszczynski J. Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor. The Journal of Physical Chemistry. A. 113: 2943-52. PMID 19296712 DOI: 10.1021/Jp8100859  0.04
2009 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. The Journal of Chemical Physics. 130: 081101. PMID 19256586 DOI: 10.1063/1.3085815  0.04
2009 Palamarchuk GV, Shishkin OV, Gorb L, Leszczynski J. Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations. Journal of Biomolecular Structure & Dynamics. 26: 653-62. PMID 19236114 DOI: 10.1080/07391102.2009.10507279  0.01
2009 Kusić 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. 75: 1128-34. PMID 19201442 DOI: 10.1016/J.Chemosphere.2009.01.019  1
2009 Qasim M, Gorb L, Magers D, Honea P, Leszczynski J, Moore B, Taylor L, Middleton M. Structure and reactivity of TNT and related species: Application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms Journal of Hazardous Materials. 167: 154-163. PMID 19200649 DOI: 10.1016/J.Jhazmat.2008.12.105  1
2009 Okovytyy SI, Sviatenko LK, Gaponov AO, Tarabara IN, Kasyan LI, Leszczynski J. Theoretical study of mechanism of 2,3-dihydro-1,5-benzodiazepin-2-ones hydrazinolysis. The Journal of Physical Chemistry. A. 113: 1475-80. PMID 19191522 DOI: 10.1021/Jp807644E  0.01
2009 Szyperska A, Rak J, Leszczynski J, Li X, Ko YJ, Wang H, Bowen KH. Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies. Journal of the American Chemical Society. 131: 2663-9. PMID 19170629 DOI: 10.1021/Ja808313E  1
2009 Grabowski SJ, Krygowski TM, Leszczynski J. An analysis of substituent effects in ethane derivatives: the quantum theory of atoms in molecules approach. The Journal of Physical Chemistry. A. 113: 1105-10. PMID 19127995 DOI: 10.1021/Jp807549P  0.01
2009 Karamanis P, Pouchan C, Leszczynski J. Electric dipole (hyper)polarizabilities of selected X2Y2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study. The Journal of Physical Chemistry. A. 112: 13662-71. PMID 19093824 DOI: 10.1021/Jp8071603  0.01
2009 Pluta T, Avramopoulos A, Papadopoulos MG, Leszczynski J. On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds. The Journal of Chemical Physics. 129: 144308. PMID 19045148 DOI: 10.1063/1.2987303  0.04
2009 Karamanis P, Xenides D, Leszczynski J. Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters. The Journal of Chemical Physics. 129: 094708. PMID 19044887 DOI: 10.1063/1.2976771  0.01
2009 Shukla MK, Dubey M, Zakar E, Leszczynski J. Electronic structures and properties of Pd n-C 60-Pd n nanocontacts: A theoretical investigation Journal of Physical Chemistry C. 113: 11351-11357. DOI: 10.1021/Jp900370H  1
2009 Shukla MK, Dubey M, Zakar E, Leszczynski J. DFT investigation of the interaction of gold nanoclusters with nucleic acid base guanine and the watson-crick guanine-cytosine base pair Journal of Physical Chemistry C. 113: 3960-3966. DOI: 10.1021/Jp808622Y  1
2009 Paukku Y, Michalkova A, Leszczynski J. Quantum-Chemical Comprehensive Study of the Organophosphorus Compounds Adsorption on Zinc Oxide Surfaces The Journal of Physical Chemistry C. 113: 1474-1485. DOI: 10.1021/Jp807744A  0.01
2009 Mdluli PS, Sosibo NM, Revaprasadu N, Karamanis P, Leszczynski J. Surface enhanced Raman spectroscopy (SERS) and density functional theory (DFT) study for understanding the regioselective adsorption of pyrrolidinone on the surface of silver and gold colloids Journal of Molecular Structure. 935: 32-38. DOI: 10.1016/J.Molstruc.2009.06.039  0.01
2009 Shukla M, Dubey M, Zakar E, Namburu R, Czyznikowska Z, Leszczynski J. Interaction of nucleic acid bases with single-walled carbon nanotube Chemical Physics Letters. 480: 269-272. DOI: 10.1016/J.Cplett.2009.09.031  0.01
2009 Shukla MK, Leszczynski J. Hydration of guanine: Electronic singlet excited states for complexes with 19 and 27 water molecules Chemical Physics Letters. 478: 254-259. DOI: 10.1016/J.Cplett.2009.07.081  1
2009 Gu J, Wang J, Leszczynski J, Xie Y, Schaefer HF. Reply to ‘Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]’ Chemical Physics Letters. 473: 209-210. DOI: 10.1016/J.Cplett.2009.03.055  0.01
2009 Shukla MK, Leszczynski J. Fullerene (C60) forms stable complex with nucleic acid base guanine Chemical Physics Letters. 469: 207-209. DOI: 10.1016/J.Cplett.2008.12.092  1
2009 Grabowski SJ, Leszczynski J. The enhancement of X–H⋯π hydrogen bond by cooperativity effects – Ab initio and QTAIM calculations Chemical Physics. 355: 169-176. DOI: 10.1016/J.Chemphys.2008.12.011  0.01
2009 Petrova T, Michalkova A, Leszczynski J. Adsorption of RDX and TATP on IRMOF-1: an ab initio study Structural Chemistry. 21: 391-404. DOI: 10.1007/S11224-009-9542-9  0.01
2009 Shishkin OV, Gorb L, Leszczynski J. Conformational flexibility of pyrimidine rings of nucleic acid bases in polar environment: PCM study Structural Chemistry. 20: 743-749. DOI: 10.1007/S11224-009-9477-1  0.01
2009 Shishkin OV, Konovalova IS, Gorb L, Leszczynski J. Novel type of mixed O–H···N/O–H···π hydrogen bonds: monohydrate of pyridine Structural Chemistry. 20: 37-41. DOI: 10.1007/S11224-009-9412-5  0.01
2009 Dinadayalane TC, Leszczynski J. Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed Structural Chemistry. 20: 11-20. DOI: 10.1007/S11224-009-9411-6  0.01
2009 Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors Journal of Mathematical Chemistry. 47: 647-666. DOI: 10.1007/S10910-009-9593-6  0.01
2009 Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances Journal of Mathematical Chemistry. 47: 355-369. DOI: 10.1007/S10910-009-9574-9  0.01
2009 Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents Journal of Mathematical Chemistry. 46: 1232-1251. DOI: 10.1007/S10910-008-9514-0  0.01
2009 Pathak B, Majumdar D, Leszczynski J. Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties International Journal of Quantum Chemistry. 109: 2263-2272. DOI: 10.1002/Qua.22148  0.01
2009 Podolyan Y, Leszczynski J. MaSK: A visualization tool for teaching and research in computational chemistry International Journal of Quantum Chemistry. 109: 8-16. DOI: 10.1002/Qua.21662  0.01
2009 Paukku Y, Rasulev B, Syrov V, Khushbaktova Z, Leszczynski J. Structure-hepatoprotective activity relationship study of sesquiterpene lactones: A QSAR analysis International Journal of Quantum Chemistry. 109: 17-27. DOI: 10.1002/Qua.21647  1
2009 Kuz'min V, Muratov E, Artemenko A, Varlamova E, Gorb L, Wang J, Leszczynski J. Consensus QSAR Modeling of Phosphor-Containing Chiral AChE Inhibitors Qsar & Combinatorial Science. 28: 664-677. DOI: 10.1002/Qsar.200860117  0.01
2008 Poltev VI, Gonzalez E, Deriabina A, Martinez A, Furmanchuk A, Gorb L, Leszczynski J. Electron correlated ab initio study of amino group flexibility for improvement of molecular mechanics simulations on nucleic acid conformations and interactions. Journal of Biological Physics. 33: 499-514. PMID 19669535 DOI: 10.1007/S10867-008-9091-2  0.01
2008 Shukla MK, Dubey M, Leszczynski J. Theoretical investigation of electronic structures and properties of C60-gold nanocontacts. Acs Nano. 2: 227-34. PMID 19206622 DOI: 10.1021/Nn700080P  1
2008 Close DM, Crespo-Hernández CE, Gorb L, Leszczynski J. Ionization energy thresholds of microhydrated adenine and its tautomers. Journal of Physical Chemistry A. 112: 12702-12706. PMID 19053559 DOI: 10.1021/Jp807265Y  1
2008 Simeon T, Balasubramanian K, Leszczynski J. New insights into the chemical and electronic properties of C69M [M = In-, Tl-, Sb+, Bi+] species. The Journal of Physical Chemistry. A. 112: 12179-86. PMID 18973318 DOI: 10.1021/Jp804718S  0.01
2008 Kobyłecka M, Leszczynski J, Rak J. Valence anion of thymine in the DNA pi-stack. Journal of the American Chemical Society. 130: 15683-7. PMID 18954049 DOI: 10.1021/Ja806251H  0.01
2008 Brudnik K, Wójcik-Pastuszka D, Jodkowski JT, Leszczynski J. Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase. Journal of Molecular Modeling. 14: 1159-72. PMID 18855022 DOI: 10.1007/S00894-008-0358-0  0.01
2008 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+. The Journal of Physical Chemistry. A. 112: 12944-53. PMID 18834092 DOI: 10.1021/Jp8032325  1
2008 Šponer JE, Sumpter BG, Leszczynski J, Šponer J, Fuentes‐Cabrera M. Theoretical Study on the Factors Controlling the Stability of the Borate Complexes of Ribose, Arabinose, Lyxose, and Xylose Chemistry: a European Journal. 14: 9990-9998. PMID 18810746 DOI: 10.1002/Chem.200800961  1
2008 Yu M, Urban MW, Sheng Y, Leszczynski J. Molecular recognition at methyl methacrylate/n-butyl acrylate (MMA/nBA) monomer unit boundaries of phospholipids at p-MMA/nBA copolymer surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 10382-9. PMID 18693704 DOI: 10.1021/La801765N  1
2008 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. The Journal of Physical Chemistry. B. 112: 11005-13. PMID 18686996 DOI: 10.1021/Jp804765M  1
2008 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. The Journal of Physical Chemistry. A. 112: 7916-24. PMID 18672865 DOI: 10.1021/Jp802236K  0.01
2008 Dyguda-Kazimierowicz E, Sokalski WA, Leszczynski J. Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase? The Journal of Physical Chemistry. B. 112: 9982-91. PMID 18630959 DOI: 10.1021/Jp800386F  0.01
2008 Shishkina SV, Shishkin OV, Desenko SM, Leszczynski J. Conjugation and hyperconjugation in conformational analysis of cyclohexene derivatives containing an exocyclic double bond. The Journal of Physical Chemistry. A. 112: 7080-9. PMID 18613653 DOI: 10.1021/Jp802279X  0.01
2008 Michalkova A, Kosenkov D, Gorb L, Leszczynski J. Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes. The Journal of Physical Chemistry. B. 112: 8624-33. PMID 18590323 DOI: 10.1021/Jp801807X  0.04
2008 Burda JV, Sokalski AW, Leszczynski J. International workshop on "Modeling Interaction in Biomolecules III", held in Prague September 8th-13th, 2007. Journal of Molecular Modeling. 14: 649. PMID 18563456 DOI: 10.1007/S00894-008-0323-Y  1
2008 Kuz'min VE, Muratov EN, Artemenko AG, Gorb L, Qasim M, Leszczynski J. The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis. Chemosphere. 72: 1373-80. PMID 18558419 DOI: 10.1016/J.Chemosphere.2008.04.045  0.04
2008 Petrova T, Okovytyy S, Gorb L, Leszczynski J. Computational study of the aminolysis of anhydrides: effect of the catalysis to the reaction of succinic anhydride with methylamine in gas phase and nonpolar solution. The Journal of Physical Chemistry. A. 112: 5224-35. PMID 18491887 DOI: 10.1021/Jp7102897  1
2008 Toropov AA, Rasulev BF, Leszczynski J. QSAR modeling of acute toxicity by balance of correlations. Bioorganic & Medicinal Chemistry. 16: 5999-6008. PMID 18482841 DOI: 10.1016/J.Bmc.2008.04.055  1
2008 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. The Journal of Chemical Physics. 128: 154323. PMID 18433225 DOI: 10.1063/1.2902287  0.01
2008 Wielgus P, Roszak S, Majumdar D, Saloni J, Leszczynski J. Theoretical studies on the bonding and thermodynamic properties of Ge n Si m (m+n=5) clusters: the precursors of germanium/silicon nanomaterials. The Journal of Chemical Physics. 128: 144305. PMID 18412443 DOI: 10.1063/1.2890038  0.01
2008 Close DM, Crespo-Hernández CE, Gorb L, Leszczynski J. Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine. The Journal of Physical Chemistry. A. 112: 4405-9. PMID 18402430 DOI: 10.1021/Jp711157B  1
2008 Kuz'min VE, Muratov EN, Artemenko AG, Gorb L, Qasim M, Leszczynski J. The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study. Journal of Computer-Aided Molecular Design. 22: 747-59. PMID 18385948 DOI: 10.1007/S10822-008-9211-X  1
2008 Shukla MK, Leszczynski J. Hydration-dependent structural deformation of guanine in the electronic singlet excited state. The Journal of Physical Chemistry. B. 112: 5139-52. PMID 18380499 DOI: 10.1021/Jp7100557  1
2008 Wang J, Gu J, Leszczynski J. Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin. The Journal of Physical Chemistry. B. 112: 3485-94. PMID 18303880 DOI: 10.1021/Jp076974W  0.01
2008 Ray PC, Bonifassi P, Leszczynski J. Influence of the central metal ion on nonlinear optical and two-photon absorption properties of push-pull transition metal porphyrins. The Journal of Physical Chemistry. A. 112: 2870-9. PMID 18302349 DOI: 10.1021/Jp7096179  1
2008 Kholod Y, Kosenkov D, Okovytyy S, Gorb L, Qasim M, Leszczynski J. CL-20 photodecomposition: ab initio foundations for identification of products. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 71: 230-7. PMID 18262832 DOI: 10.1016/J.Saa.2007.12.021  1
2008 Kobyłecka M, Gu J, Rak J, Leszczynski J. Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study. The Journal of Chemical Physics. 128: 044315. PMID 18247957 DOI: 10.1063/1.2823002  0.01
2008 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. Computational Biology and Chemistry. 32: 88-101. PMID 18201930 DOI: 10.1016/J.Compbiolchem.2007.10.003  1
2008 Pavelka M, Shukla MK, Leszczynski J, Burda JV. Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study. The Journal of Physical Chemistry. A. 112: 256-67. PMID 18085753 DOI: 10.1021/Jp074891+  1
2008 Ford-Green J, Majumdar D, Leszczynski J. Probing the Active Conformers of Paraoxon Through Theoretical Conformational Studies Collection of Czechoslovak Chemical Communications. 73: 1245-1260. DOI: 10.1135/Cccc20081245  0.01
2008 Furmanchuk A, Leszczynski J. Thio- versus oxo-derivatives of DNA bases: theoretical study on possible mutagenic effect of sulfur atom Journal of Sulfur Chemistry. 29: 401-413. DOI: 10.1080/17415990802195607  0.01
2008 Liao MS, Bonifassi P, Leszczynski J, Huang MJ. Electronic structure, absorption spectra, and hyperpolarisabilities of some novel push-pull zinc porphyrins. A DFT/TDDFT study Molecular Physics. 106: 147-160. DOI: 10.1080/00268970701870991  1
2008 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 Journal of Physical Chemistry B. 112: 11005-11013. DOI: 10.1021/jp804765m  1
2008 Gu J, Wang J, Leszczynski J, Xie Y, Schaefer HF. To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers Chemical Physics Letters. 459: 164-166. DOI: 10.1016/J.Cplett.2008.05.049  0.01
2008 Wang J, Gu J, Leszczynski J. Theoretical study of absorption and emission spectra of the monomer of PFBT Chemical Physics Letters. 456: 206-210. DOI: 10.1016/J.Cplett.2008.03.031  0.01
2008 Shishkin OV, Palamarchuk GV, Gorb L, Leszczynski J. Opposite charges assisted extra strong C–H⋯O hydrogen bond in protonated 2′-deoxyadenosine monophosphate Chemical Physics Letters. 452: 198-205. DOI: 10.1016/J.Cplett.2007.12.052  0.01
2008 Isayev O, Furmanchuk A, Gorb L, Leszczynski J. Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes Chemical Physics Letters. 451: 147-152. DOI: 10.1016/J.Cplett.2007.11.079  0.01
2008 Paukku Y, Michalkova A, Leszczynski J. Adsorption of dimethyl methylphosphonate and trimethyl phosphate on calcium oxide: an ab initio study Structural Chemistry. 19: 307-320. DOI: 10.1007/S11224-008-9287-X  0.01
2008 Rasulev BF, Toropov AA, Hamme AT, Leszczynski J. Multiple linear regression analysis and optimal descriptors: Predicting the cholesteryl ester transfer protein inhibition activity Qsar and Combinatorial Science. 27: 595-606. DOI: 10.1002/Qsar.200710006  1
2007 Kosenkov D, Gorb L, Shishkin OV, Sponer J, Leszczynski J. Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+. The Journal of Physical Chemistry. B. 112: 150-7. PMID 18069814 DOI: 10.1021/Jp075888T  0.01
2007 Rasulev BF, Saidkhodzhaev AI, Nazrullaev SS, Akhmedkhodzhaeva KS, Khushbaktova ZA, Leszczynski J. Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants. Sar and Qsar in Environmental Research. 18: 663-73. PMID 18038366 DOI: 10.1080/10629360701428631  1
2007 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. The Journal of Physical Chemistry. A. 112: 2077-81. PMID 18001015 DOI: 10.1021/Jp0762370  0.01
2007 Wielgus P, Majumdar D, Roszak S, Leszczynski J. Structure and properties of the low-lying electronic states of CeC(2) and CeC(2)(+). The Journal of Chemical Physics. 127: 124307. PMID 17902903 DOI: 10.1063/1.2770698  0.01
2007 Langner KM, Sokalski WA, Leszczynski J. Intriguing relations of interaction energy components in stacked nucleic acids. The Journal of Chemical Physics. 127: 111102. PMID 17887817 DOI: 10.1063/1.2786983  0.01
2007 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. The Journal of Physical Chemistry. A. 111: 9139-44. PMID 17722887 DOI: 10.1021/Jp071313K  0.01
2007 Shukla MK, Leszczynski J. Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review. Journal of Biomolecular Structure & Dynamics. 25: 93-118. PMID 17676942 DOI: 10.1080/07391102.2007.10507159  1
2007 Bean HD, Sheng Y, Collins JP, Anet FA, Leszczynski J, Hud NV. Formation of a beta-pyrimidine nucleoside by a free pyrimidine base and ribose in a plausible prebiotic reaction. Journal of the American Chemical Society. 129: 9556-7. PMID 17629276 DOI: 10.1021/Ja072781A  1
2007 Qasim M, Kholod Y, Gorb L, Magers D, Honea P, Leszczynski J. Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species Chemosphere. 69: 1144-1150. PMID 17512030 DOI: 10.1016/J.Chemosphere.2007.03.067  1
2007 Gerega A, Lapinski L, Nowak MJ, Furmanchuk A, Leszczynski J. Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study. The Journal of Physical Chemistry. A. 111: 4934-43. PMID 17511432 DOI: 10.1021/Jp070408J  0.04
2007 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. Environmental Toxicology. 22: 318-27. PMID 17497637 DOI: 10.1002/Tox.20241  1
2007 Barysz M, Leszczyński J. Relativistic two-component infinite order method for atomic core ionization potentials. The Journal of Chemical Physics. 126: 154106. PMID 17461613 DOI: 10.1063/1.2711194  0.01
2007 Crespo-Hernandez CE, Close DM, Gorb L, Leszczynski J. Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues. The Journal of Physical Chemistry. B. 111: 5386-95. PMID 17447808 DOI: 10.1021/Jp0684224  1
2007 Isayev O, Gorb L, Zilberberg I, Leszczynski J. Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study. The Journal of Physical Chemistry. A. 111: 3571-6. PMID 17441694 DOI: 10.1021/Jp0668798  1
2007 Gu J, Wang J, Rak J, Leszczynski J. Findings on the electron-attachment-induced abasic site in a DNA double helix. Angewandte Chemie (International Ed. in English). 46: 3479-81. PMID 17394266 DOI: 10.1002/Anie.200604603  0.01
2007 Gu J, Wang J, Leszczynski J. Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+). Journal of Computational Chemistry. 28: 1790-5. PMID 17394242 DOI: 10.1002/Jcc.20623  0.01
2007 Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J. Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study. The Journal of Physical Chemistry. B. 111: 3476-80. PMID 17388492 DOI: 10.1021/Jp070857J  1
2007 Shishkina SV, Shishkin OV, Desenko SM, Leszczynski J. Heterocyclic analogues of cyclohexene: theoretical studies of the molecular structures and ring-inversion processes. The Journal of Physical Chemistry. A. 111: 2368-75. PMID 17388328 DOI: 10.1021/Jp067831X  0.01
2007 Dyguda-Kazimierowicz E, Sokalski WA, Leszczyński J. Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-β-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions Journal of Molecular Modeling. 13: 839-849. PMID 17384969 DOI: 10.1007/S00894-007-0192-9  1
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