Jerzy Leszczynski - Publications

Affiliations: 
Chemistry Jackson State University, USA 

291 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.44
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  0.44
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  0.4
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  0.88
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  0.76
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  0.88
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  0.44
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  0.44
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  0.44
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  0.76
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  0.44
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  0.56
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  0.76
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  0.44
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  0.88
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  0.44
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  0.88
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  0.76
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  0.4
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  0.88
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  0.44
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  0.76
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  0.44
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  0.88
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  0.88
2019 Kar S, Leszczynski J. Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures. Toxics. 7. PMID 30893892 DOI: 10.3390/toxics7010015  0.44
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  0.44
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  0.88
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  0.44
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  0.76
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  0.44
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  0.88
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  0.44
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  0.44
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  0.44
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  0.44
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  0.44
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  0.88
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  0.88
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  0.76
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  0.76
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  0.76
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  0.76
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  0.88
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  0.76
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  0.76
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  0.88
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  0.76
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  0.56
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  0.88
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  0.44
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  0.44
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  0.6
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.56
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.56
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  0.76
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  0.4
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  0.6
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  0.88
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  0.76
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  0.88
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  0.6
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.76
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.76
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  0.76
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  0.32
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  0.88
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.4
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  0.88
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  0.88
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  0.88
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  0.76
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.76
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.52
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  0.88
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  0.88
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  0.76
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.76
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  0.88
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  0.76
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  0.76
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  0.88
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  0.88
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  0.76
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  0.88
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+  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.88
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  0.76
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  0.76
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  0.76
2007 Toropov AA, Leszczynska D, Leszczynski J. Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. Computational Biology and Chemistry. 31: 127-8. PMID 17363328 DOI: 10.1016/j.compbiolchem.2007.02.002  0.88
2007 Isayev O, Gorb L, Leszczynski J. Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? Journal of Computational Chemistry. 28: 1598-1609. PMID 17340602 DOI: 10.1002/jcc.20696  0.76
2007 Allen RN, Lipkowski P, Shukla MK, Leszczynski J. Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+). Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 68: 639-45. PMID 17336139 DOI: 10.1016/j.saa.2006.12.040  0.88
2007 Šponer JE, Réblová K, Mokdad A, Sychrovský V, Leszczynski J, Šponer J. Leading RNA tertiary interactions: Structures, energies, and water insertion of a-minor and p-interactions. A quantum chemical view Journal of Physical Chemistry B. 111: 9153-9164. DOI: 10.1021/jp0704261  0.88
2007 Shukla MK, Kuramshina GM, Leszczynski J. Evidence of structural non-planarity in excited state: New findings provided by vibrational analysis of the guanine-cytosine base pair Chemical Physics Letters. 447: 330-334. DOI: 10.1016/j.cplett.2007.09.020  0.88
2007 Toropov AA, Rasulev BF, Leszczynska D, Leszczynski J. Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents Chemical Physics Letters. 444: 209-214. DOI: 10.1016/j.cplett.2007.07.024  0.88
2007 Toropov AA, Rasulev BF, Leszczynski J. QSAR modeling of acute toxicity for nitrobenzene derivatives towards rats: Comparative analysis by MLRA and optimal descriptors Qsar and Combinatorial Science. 26: 686-693. DOI: 10.1002/qsar.200610135  0.88
2006 Mons M, Piuzzi F, Dimicoli I, Gorb L, Leszczynski J. Near-UV resonant two-photon ionization spectroscopy of gas phase guanine: evidence for the observation of three rare tautomers. The Journal of Physical Chemistry. A. 110: 10921-4. PMID 16986824 DOI: 10.1021/jp063738x  0.88
2006 Ray PC, Bonifassi P, Leszczynski J. Effect of conjugation path length on quadratic nonlinear optical properties of monomer and aggregates of zwitterionic merocyanine dyes. The Journal of Physical Chemistry. A. 110: 8963-9. PMID 16836460 DOI: 10.1021/jp061176b  0.88
2006 Isayev O, Rasulev B, Gorb L, Leszczynski J. Structure-toxicity relationships of nitroaromatic compounds. Molecular Diversity. 10: 233-45. PMID 16710810 DOI: 10.1007/s11030-005-9002-4  0.88
2006 Allen RN, Shukla MK, Burda JV, Leszczynski J. Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations. The Journal of Physical Chemistry. A. 110: 6139-44. PMID 16671685 DOI: 10.1021/jp0603379  0.88
2006 Grabowski SJ, Dubis AT, Palusiak M, Leszczynski J. Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa). The Journal of Physical Chemistry. B. 110: 5875-82. PMID 16553393 DOI: 10.1021/jp055334v  0.88
2006 Shukla MK, Leszczynski J. A theoretical study of hydration of 4-thiouracil in the electronic singlet excited state Journal of Molecular Structure: Theochem. 771: 149-155. DOI: 10.1016/j.theochem.2006.03.031  0.88
2006 Sheng Y, Leszczynski J. Theoretical study of the regioselectivity of the cycloaddition reaction between cyclopentadiene and methyleneketene Tetrahedron. 62: 7014-7020. DOI: 10.1016/j.tet.2006.04.067  0.88
2006 Bonifassi P, Ray PC, Leszczynski J. Effect of central metal ions on first hyperpolarizability of unsymmetrical metal porphyrins Chemical Physics Letters. 431: 321-325. DOI: 10.1016/j.cplett.2006.09.082  0.88
2006 Shukla MK, Leszczynski J. Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings Chemical Physics Letters. 429: 261-265. DOI: 10.1016/j.cplett.2006.08.037  0.88
2006 Shukla MK, Leszczynski J. A density functional theory study on the effect of shape and size on the ionization potential and electron affinity of different carbon nanostructures Chemical Physics Letters. 428: 317-320. DOI: 10.1016/j.cplett.2006.06.108  0.88
2006 Ray PC, Leszczynski J. Nonlinear optical properties of highly conjugated push-pull porphyrin aggregates: Role of intermolecular interaction Chemical Physics Letters. 419: 578-583. DOI: 10.1016/j.cplett.2005.11.126  0.88
2006 Shukla MK, Leszczynski J. Comparative study of quantum mechanical methods related to nucleic acid bases: Electronic spectra, excited state structures and interations Computational Studies of Rna and Dna. 433-461. DOI: 10.1007/978-1-4020-4851-3_17  0.88
2006 Allen RN, Shukla MK, Reed D, Leszczynski J. Ab initio study of the structural properties of ascorbic acid (vitamin C) International Journal of Quantum Chemistry. 106: 2934-2943. DOI: 10.1002/qua.21118  0.88
2006 Dinadayalane TC, Sastry GN, Leszczynski J. Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids International Journal of Quantum Chemistry. 106: 2920-2933. DOI: 10.1002/qua.21117  0.88
2006 Allen RN, Shukla MK, Leszczynski J. Ab initio insight on the interaction of ascorbate with Li +, Na +, K +, Be 2+, Mg 2+, and Ca 2+ metal cations International Journal of Quantum Chemistry. 106: 2366-2372. DOI: 10.1002/qua.20973  0.88
2005 Shukla MK, Leszczynski J. Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study. The Journal of Physical Chemistry. B. 109: 17333-9. PMID 16853213 DOI: 10.1021/jp0520751  0.88
2005 Shukla MK, Leszczynski J. Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study. The Journal of Physical Chemistry. A. 109: 7775-80. PMID 16834154 DOI: 10.1021/jp052340i  0.88
2005 Ray PC, Leszczynski J. Two-photon absorption and first nonlinear optical properties of ionic octupolar molecules: structure-function relationships and solvent effects. The Journal of Physical Chemistry. A. 109: 6689-96. PMID 16834021 DOI: 10.1021/jp050117f  0.88
2005 Okovytyy S, Kholod Y, Qasim M, Fredrickson H, Leszczynski J. The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study. The Journal of Physical Chemistry. A. 109: 2964-70. PMID 16833616 DOI: 10.1021/jp045292v  0.48
2005 Close DM, Crespo-Hernández CE, Gorb L, Leszczynski J. The influence of microhydration on the ionization energy thresholds of uracil and thymine. The Journal of Physical Chemistry. A. 109: 9279-83. PMID 16833269 DOI: 10.1021/jp053235b  0.76
2005 Burda JV, Shukla MK, Leszczynski J. Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine. Journal of Molecular Modeling. 11: 362-9. PMID 15928918 DOI: 10.1007/s00894-005-0269-2  0.88
2005 Shukla MK, Leszczynski J. Remarkable effect of base pairing on the geometry of guanine under electronic excitation: A theoretical investigation Chemical Physics Letters. 414: 92-97. DOI: 10.1016/j.cplett.2005.08.068  0.88
2005 Shukla MK, Leszczynski J. Time-dependent density functional theory (TD-DFT) study of the excited state proton transfer in hypoxanthine International Journal of Quantum Chemistry. 105: 387-395. DOI: 10.1002/qua.20714  0.88
2005 Michalkova A, Johnson LD, Gorb L, Zhikol OA, Shishkin OV, Leszczynski J. Theoretical study of adsorption of methyl tert-butyl ether on broken clay minerals surfaces International Journal of Quantum Chemistry. 105: 325-340. DOI: 10.1002/qua.20708  0.88
2005 Rasulev BF, Abdullaev ND, Syrov VN, Leszczynski J. A Quantitative Structure-Activity Relationship (QSAR) study of the antioxidant activity of flavonoids Qsar and Combinatorial Science. 24: 1056-1065. DOI: 10.1002/qsar.200430013  0.88
2004 Shukla MK, Leszczynski J. TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach. Journal of Computational Chemistry. 25: 768-78. PMID 14978720 DOI: 10.1002/jcc.20007  0.88
2004 Shukla MK, Leszczynski J. Multiconfigurational self-consistent field study of the excited state properties of 4-thiouracil in the gas phase Journal of Physical Chemistry A. 108: 7241-7246. DOI: 10.1021/jp049358y  0.88
2004 Chin W, Mons M, Piuzzi F, Tardivel B, Dimicoli I, Gorb L, Leszczynski J. Gas phase rotamers of the nucleobase 9-methylguanine enol and its monohydrate: Optical spectroscopy and quantum mechanical calculations Journal of Physical Chemistry A. 108: 8237-8243. DOI: 10.1021/jp048492f  0.88
2004 Shukla MK, Leszczynski J. Electronic transitions of thiouracils in the gas phase and in solutions: Time-Dependent Density Functional Theory (TD-DFT) study Journal of Physical Chemistry A. 108: 10367-10375. DOI: 10.1021/jp0468962  0.88
2004 Grabowski SJ, Dubis AT, Martynowski D, Główka M, Palusiak M, Leszczynski J. Crystal and molecular structure of pyrrole-2-carboxylic acid; π-electron delocalization of its dimers-DFT and MP2 calculations Journal of Physical Chemistry A. 108: 5815-5822. DOI: 10.1021/jp0373595  0.88
2004 Ray PC, Leszczynski J. First hyperpolarizabilities of ionic octupolar molecules: Structure-function relationships and solvent effects Chemical Physics Letters. 399: 162-166. DOI: 10.1016/j.cplett.2004.09.153  0.88
2004 Allen RN, Shukla MK, Leszczynski J. A theoretical study of the structure and properties of uric acid: A potent antioxidant International Journal of Quantum Chemistry. 100: 801-809. DOI: 10.1002/qua.20246  0.88
2004 Ndip EMN, Shukla MK, Leszczynski J, Redington RL. Theoretical study of the ground-state gas-phase unimolecular decomposition channels of propynoic acid International Journal of Quantum Chemistry. 100: 779-787. DOI: 10.1002/qua.20244  0.88
2003 Srinivas GN, Anoop A, Jemmis ED, Hamilton TP, Lammertsma K, Leszczynski J, Schaefer HF. Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga). Journal of the American Chemical Society. 125: 16397-407. PMID 14692782 DOI: 10.1021/ja036868h  0.88
2003 Lukin O, Müller WM, Müller U, Kaufmann A, Schmidt C, Leszczynski J, Vögtle F. Covalent chemistry and conformational dynamics of topologically chiral amide-based molecular knots. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 3507-17. PMID 12898678 DOI: 10.1002/chem.200304749  0.88
2003 Sponer J, Mokdad A, Sponer JE, Spacková N, Leszczynski J, Leontis NB. Unique tertiary and neighbor interactions determine conservation patterns of Cis Watson-Crick A/G base-pairs. Journal of Molecular Biology. 330: 967-78. PMID 12860120 DOI: 10.1016/S0022-2836(03)00667-3  0.88
2003 Forde G, Flood A, Salter L, Hill G, Gorb L, Leszczynski J. Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair Journal of Biomolecular Structure and Dynamics. 20: 811-817. PMID 12744710 DOI: 10.1080/07391102.2003.10506897  0.88
2003 Shukla MK, Leszczynski J. Electronic spectra, excited-state geometries, and molecular electrostatic potentials of hypoxanthine: A theoretical investigation Journal of Physical Chemistry A. 107: 5538-5543. DOI: 10.1021/jp021781o  0.88
2003 Gresh N, Šponer JE, Špa?ková N, Leszczynski J, Šponer J. Theoretical study of binding of hydrated Zn(II) and Mg(II) cations to 5′-guanosine monophosphate. Toward polarizable molecular mechanics for DNA and RNA Journal of Physical Chemistry B. 107: 8669-8681.  0.88
2002 Pophristic V, Goodman L, Gorb L, Leszczynski J. Acetone n-radical cation conformational preference and torsional barrier Journal of Chemical Physics. 116: 7049-7056. DOI: 10.1063/1.1463438  0.88
2002 Magers DH, Qiong H, Leszczyński J. Singlet nitric oxide dimer revisited: An unexpected high stability isomer Structural Chemistry. 13: 165-172. DOI: 10.1023/A:1015760600315  0.88
2002 Sheng Y, Leszczynski J. A comprehensive computational study of N2H+-X (X = He, Ne, Ar, Kr, Xe, and H2) complexes Journal of Physical Chemistry A. 106: 12095-12102. DOI: 10.1021/jp021665l  0.88
2002 Shukla MK, Leszczynski J. Interaction of water molecules with cytosine tautomers: An excited-state quantum chemical investigation Journal of Physical Chemistry A. 106: 11338-11346. DOI: 10.1021/jp021317j  0.88
2002 Dubis AT, Grabowski SJ, Romanowska DB, Misiaszek T, Leszczynski J. Pyrrole-2-carboxylic acid and its dimers: Molecular structures and vibrational spectrum Journal of Physical Chemistry A. 106: 10613-10621. DOI: 10.1021/jp0211786  0.88
2002 Shukla MK, Leszczynski J. Phototautomerism in uracil: A quantum chemical investigation Journal of Physical Chemistry A. 106: 8642-8650. DOI: 10.1021/jp0209650  0.88
2002 Shukla MK, Leszczynski J. A theoretical study of excited state properties of adenine - thymine and guanine - cytosine base pairs Journal of Physical Chemistry A. 106: 4709-4717. DOI: 10.1021/jp014516w  0.88
2002 Shukla MK, Leszczynski J. A theoretical investigation of excited-state properties of the adenine-uracil base pair Journal of Physical Chemistry A. 106: 1011-1018. DOI: 10.1021/jp004551n  0.88
2002 Shishkin OV, Pichugin KY, Gorb L, Leszczynski J. Structural non-rigidity of six-membered aromatic rings Journal of Molecular Structure. 616: 159-166. DOI: 10.1016/S0022-2860(02)00328-9  0.88
2001 Sokalski WA, Góra RW, Bartkowiak W, Kobyliński P, Sworakowski J, Chyla A, Leszczyński J. New theoretical insight into the thermal cis-trans isomerization of azo compounds: Protonation lowers the activation barrier Journal of Chemical Physics. 114: 5504-5506. DOI: 10.1063/1.1353586  0.88
2001 Walker RB, Huang MJ, Leszczynski J. An investigation of isomeric differences in hydrolytic rates of oxazolidines using computational methods Journal of Molecular Structure: Theochem. 549: 137-146. DOI: 10.1016/S0166-1280(01)00489-4  0.88
2000 Shukla MK, Leszczynski J. A DFT investigation on effects of hydration on the tautomeric equilibria of hypoxanthine Journal of Molecular Structure: Theochem. 529: 99-112. DOI: 10.1016/S0166-1280(00)00536-4  0.88
1999 Jemmis ED, Giju KT, Sundararajan K, Sankaran K, Vidya V, Viswanathan KS, Leszczynski J. An ab initio and matrix isolation infrared study of the 1:1 C2H2- CHCl3 adduct Journal of Molecular Structure. 510: 59-68. DOI: 10.1016/S0022-2860(99)00027-7  0.88
1999 Berski S, Silvi B, Latajka Z, Leszczyński J. Bonding in hypohalous acids HOX (X=F, CI, Br, and I) from the topological analysis of the electron localization function Journal of Chemical Physics. 111: 2542-2555.  0.88
1998 Komasa J, Szalewicz K, Leszczyński J. Does the methyl group form a hydrogen bond? Ab initio post-Hartree-Fock study on ethane-hydrogen cyanide complex Chemical Physics Letters. 285: 449-454.  0.88
1998 Boone AJ, Magers DH, Leszczyński J. Searches on the potential energy hypersurfaces of GeCH2, GeSiF2, and Ge2H2 International Journal of Quantum Chemistry. 70: 909-917.  0.88
1996 Florian J, Leszczynski J. Spontaneous DNA mutations induced by proton transfer in the guanine.cytosine base pairs: An energetic perspective Journal of the American Chemical Society. 118: 3010-3017. DOI: 10.1021/ja951983g  0.88
1995 Florian J, Leszczynski J. Theoretical investigation of the molecular structure of the ttk dna base pair Journal of Biomolecular Structure and Dynamics. 12: 1055-1062. PMID 7626240 DOI: 10.1080/07391102.1995.10508797  0.88
1995 Brody HK, Magers DH, Leszczyński J. Ab initio studies of methylenecarbene and isoelectronic species Structural Chemistry. 6: 293-300. DOI: 10.1007/BF02293123  0.88
1991 Leszczyński J, Lammertsma K. 2,4-Dithiouracil tautomers: Structures and energies Journal of Physical Chemistry. 95: 3128-3132.  0.88
1991 Leszczyński J, Lammertsma K. Hydrides of alo- and borogallane(4), AlGaH4 and BGaH4 Journal of Physical Chemistry. 95: 3941-3946.  0.88
1990 Lammertsma K, Leszczyński J. Ab initio study on digallane(4), Ga2H4 Journal of Physical Chemistry. 94: 5543-5548.  0.88
1990 Lammertsma K, Leszczyński J. Ab initio study on dialane(6) and digallane(6) Journal of Physical Chemistry. 94: 2806-2809.  0.88
1989 Lammertsma K, Leszczyński J. An ab initio study on dichlorodigallane, Ga2Cl2H 4 Journal of the Chemical Society, Chemical Communications. 1005-1006. DOI: 10.1039/C39890001005  0.88
1989 Leszczynski J, Zerner MC. Molecular structure and vibrational spectra of dithionite ion by ab initio calculations Chemical Physics Letters. 159: 143-147. DOI: 10.1016/0009-2614(89)87398-1  0.88
1989 Cameron A, Leszczynski J, Zerner MC, Weiner B. Structure and properties of C3H3 + cations Journal of Physical Chemistry. 93: 139-144.  0.88
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