| Year |
Citation |
Score |
| 2022 |
Kar S, Pathakoti K, Leszczynska D, Tchounwou PB, Leszczynski J. and study of mixtures cytotoxicity of metal oxide nanoparticles to : a mechanistic approach. Nanotoxicology. 1-14. PMID 36149909 DOI: 10.1080/17435390.2022.2123750 |
0.67 |
|
| 2022 |
De P, Kumar V, Kar S, Roy K, Leszczynski J. Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection. Structural Chemistry. 1-13. PMID 35692512 DOI: 10.1007/s11224-022-01975-3 |
0.732 |
|
| 2022 |
Kar S, Roy K, Leszczynski J. In Silico Tools and Software to Predict ADMET of New Drug Candidates. Methods in Molecular Biology (Clifton, N.J.). 2425: 85-115. PMID 35188629 DOI: 10.1007/978-1-0716-1960-5_4 |
0.695 |
|
| 2021 |
Kar S, Sanderson H, Roy K, Benfenati E, Leszczynski J. Green Chemistry in the Synthesis of Pharmaceuticals. Chemical Reviews. PMID 34910451 DOI: 10.1021/acs.chemrev.1c00631 |
0.697 |
|
| 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 |
0.782 |
|
| 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 |
0.671 |
|
| 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 |
0.603 |
|
| 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 |
0.792 |
|
| 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 |
0.671 |
|
| 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 |
0.343 |
|
| 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 |
0.713 |
|
| 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 |
0.68 |
|
| 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 |
0.655 |
|
| 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 |
0.311 |
|
| 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 |
0.67 |
|
| 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 |
0.337 |
|
| 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 |
0.776 |
|
| 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 |
0.381 |
|
| 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 |
0.371 |
|
| 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. PMID 35540615 DOI: 10.1039/c9ra07130j |
0.593 |
|
| 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 |
0.686 |
|
| 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 |
0.655 |
|
| 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 |
0.785 |
|
| 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 |
0.663 |
|
| 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 |
0.786 |
|
| 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 |
0.313 |
|
| 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 |
0.8 |
|
| 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 |
0.686 |
|
| 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 |
0.308 |
|
| 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 |
0.792 |
|
| 2019 |
Kar S, Leszczynski J. Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures. Toxics. 7. PMID 30893892 DOI: 10.3390/Toxics7010015 |
0.685 |
|
| 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 |
0.686 |
|
| 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 |
0.319 |
|
| 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 |
0.631 |
|
| 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 |
0.305 |
|
| 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 |
0.755 |
|
| 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 |
0.682 |
|
| 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 |
0.734 |
|
| 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 |
0.343 |
|
| 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 |
0.687 |
|
| 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 |
0.783 |
|
| 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 |
0.743 |
|
| 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 |
0.727 |
|
| 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 |
0.79 |
|
| 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 |
0.3 |
|
| 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 |
0.351 |
|
| 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 |
0.309 |
|
| 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 |
0.352 |
|
| 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 |
0.337 |
|
| 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 |
0.798 |
|
| 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 |
0.346 |
|
| 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 |
0.353 |
|
| 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 |
0.313 |
|
| 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 |
0.362 |
|
| 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 |
0.356 |
|
| 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 |
0.319 |
|
| 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 |
0.32 |
|
| 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 |
0.358 |
|
| 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 |
0.315 |
|
| 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 |
0.324 |
|
| 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 |
0.315 |
|
| 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 |
0.787 |
|
| 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 |
0.752 |
|
| 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 |
0.649 |
|
| 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 |
0.346 |
|
| 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 |
0.378 |
|
| 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 |
0.343 |
|
| 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 |
0.806 |
|
| 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 |
0.325 |
|
| 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 |
0.314 |
|
| 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 |
0.304 |
|
| 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 |
0.766 |
|
| 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 |
0.334 |
|
| 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 |
0.328 |
|
| 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 |
0.364 |
|
| 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 |
0.323 |
|
| 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 |
0.334 |
|
| 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 |
0.312 |
|
| 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 |
0.807 |
|
| 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 |
0.783 |
|
| 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 |
0.337 |
|
| 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 |
0.358 |
|
| 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 |
0.353 |
|
| 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 |
0.793 |
|
| 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 |
0.301 |
|
| 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 |
0.332 |
|
| 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 |
0.735 |
|
| 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 |
0.339 |
|
| 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 |
0.348 |
|
| 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 |
0.768 |
|
| 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 |
0.325 |
|
| 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 |
0.781 |
|
| 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 |
0.698 |
|
| 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 |
0.322 |
|
| 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 |
0.374 |
|
| 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 |
0.796 |
|
| 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 |
0.759 |
|
| 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 |
0.794 |
|
| 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 |
0.8 |
|
| 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 |
0.334 |
|
| 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 |
0.349 |
|
| 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 |
0.805 |
|
| 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 |
0.769 |
|
| 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 |
0.364 |
|
| 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 |
0.661 |
|
| 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 |
0.358 |
|
| 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 |
0.344 |
|
| 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 |
0.786 |
|
| 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 |
0.607 |
|
| 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 |
0.809 |
|
| 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 |
0.337 |
|
| 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 |
0.373 |
|
| 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 |
0.785 |
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| 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 |
0.758 |
|
| 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 |
0.331 |
|
| 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 |
0.301 |
|
| 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 |
0.798 |
|
| 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 |
0.321 |
|
| 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 |
0.799 |
|
| 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 |
0.337 |
|
| 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 |
0.304 |
|
| 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 |
0.346 |
|
| 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 |
0.763 |
|
| 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 |
0.324 |
|
| 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 |
0.339 |
|
| 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 |
0.335 |
|
| 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 |
0.386 |
|
| 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 |
0.389 |
|
| 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 |
0.347 |
|
| 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 |
0.801 |
|
| 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 |
0.801 |
|
| 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 |
0.73 |
|
| 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 |
0.555 |
|
| 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 |
0.77 |
|
| 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 |
0.36 |
|
| 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 |
0.335 |
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| 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 |
0.34 |
|
| 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 |
0.343 |
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| 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 |
0.342 |
|
| 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 |
0.313 |
|
| 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 |
0.321 |
|
| 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 |
0.315 |
|
| 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 |
0.807 |
|
| 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 |
0.373 |
|
| 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 |
0.787 |
|
| 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 |
0.342 |
|
| 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 |
0.763 |
|
| 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 |
0.324 |
|
| 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 |
0.784 |
|
| 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 |
0.628 |
|
| 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 |
0.801 |
|
| 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 |
0.324 |
|
| 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 |
0.323 |
|
| 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 |
0.303 |
|
| 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 |
0.31 |
|
| 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 |
0.773 |
|
| 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 |
0.347 |
|
| 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 |
0.316 |
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| 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 |
0.801 |
|
| 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 |
0.317 |
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| 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 |
0.635 |
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| 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 |
0.358 |
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| 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 |
0.777 |
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| 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 |
0.337 |
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| 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 |
0.342 |
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| 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 |
0.342 |
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| 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 |
0.3 |
|
| 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 |
0.346 |
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| 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 |
0.353 |
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| 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 |
0.367 |
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| 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 |
0.379 |
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| 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 |
0.79 |
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| 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 |
0.335 |
|
| 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 |
0.316 |
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| 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 |
0.64 |
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| 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 |
0.342 |
|
| 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 |
0.651 |
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| 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 |
0.795 |
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| 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 |
0.319 |
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| 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 |
0.617 |
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| 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 |
0.768 |
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| 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 |
0.603 |
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| 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 |
0.81 |
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| 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 |
0.331 |
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| 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 |
0.327 |
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| 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 |
0.356 |
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| 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 |
0.802 |
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| 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 |
0.636 |
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| 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 |
0.357 |
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| 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 |
0.797 |
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| 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 |
0.675 |
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| 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 |
0.311 |
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| 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 |
0.328 |
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| 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 |
0.661 |
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| 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 |
0.357 |
|
| 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 |
0.306 |
|
| 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 |
0.303 |
|
| 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 |
0.333 |
|
| 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 |
0.355 |
|
| 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 |
0.373 |
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| 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 |
0.782 |
|
| 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 |
0.307 |
|
| 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 |
0.371 |
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| 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 |
0.328 |
|
| 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 |
0.352 |
|
| 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 |
0.349 |
|
| 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 |
0.329 |
|
| 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 |
0.319 |
|
| 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 |
0.333 |
|
| 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 |
0.311 |
|
| 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 |
0.331 |
|
| 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 |
0.324 |
|
| 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 |
0.324 |
|
| 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 |
0.328 |
|
| 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 |
0.332 |
|
| 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 |
0.338 |
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| 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 |
0.361 |
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| 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 |
0.309 |
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| 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 |
0.392 |
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| 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 |
0.806 |
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| 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 |
0.306 |
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| 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 |
0.359 |
|
| 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 |
0.357 |
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| 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 |
0.345 |
|
| 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 |
0.33 |
|
| 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 |
0.305 |
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| 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 |
0.334 |
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| 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 |
0.34 |
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| 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 |
0.315 |
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| 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 |
0.312 |
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| 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 |
0.302 |
|
| 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 |
0.321 |
|
| 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 |
0.302 |
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| 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 |
0.301 |
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| 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 |
0.312 |
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| 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 |
0.571 |
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| 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 |
0.303 |
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| 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 |
0.813 |
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| 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 |
0.363 |
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| 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 |
0.349 |
|
| 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 |
0.315 |
|
| 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 |
0.634 |
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| 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 |
0.795 |
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| 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 |
0.333 |
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| 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 |
0.334 |
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| 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 |
0.303 |
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| 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 |
0.656 |
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| 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 |
0.322 |
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| 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 |
0.376 |
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| 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 |
0.341 |
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| 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 |
0.798 |
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| 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 |
0.305 |
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| 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 |
0.618 |
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| 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 |
0.379 |
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| 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 |
0.301 |
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| 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 |
0.313 |
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| 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 |
0.327 |
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| 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 |
0.345 |
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| 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 |
0.34 |
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| 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 |
0.796 |
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| 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 |
0.333 |
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| 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 |
0.339 |
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| 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 |
0.342 |
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| 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 |
0.303 |
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| 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 |
0.333 |
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| 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 |
0.675 |
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| 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 |
0.302 |
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| 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 |
0.795 |
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| 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 |
0.811 |
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| 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 |
0.315 |
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| 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 |
0.343 |
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| 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 |
0.312 |
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| 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 |
0.312 |
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| 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 |
0.351 |
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| 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 |
0.309 |
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| 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 |
0.643 |
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| 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 |
0.651 |
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| 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 |
0.659 |
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| 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 |
0.327 |
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| 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 |
0.687 |
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| 2007 |
Wang J, Gu J, Leszczynski J, Feliks M, Sokalski WA. Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study. The Journal of Physical Chemistry. B. 111: 2404-8. PMID 17298091 DOI: 10.1021/Jp067741S |
0.316 |
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| 2007 |
Bolshakov VI, Rossikhin VV, Voronkov EO, Okovytyy SI, Leszczynski J. The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls. Journal of Computational Chemistry. 28: 778-82. PMID 17226828 DOI: 10.1002/Jcc.20596 |
0.345 |
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| 2007 |
Doskocz J, Doskocz M, Roszak S, Soloducho J, Leszczynski J. Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers. The Journal of Physical Chemistry. A. 110: 13989-94. PMID 17181360 DOI: 10.1021/Jp0658896 |
0.327 |
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| 2007 |
Szymczak JJ, Urban J, Roszak S, Leszczynski J. The nature of variations of ammonia proton affinity in an argon environment. The Journal of Physical Chemistry. A. 110: 13099-105. PMID 17134171 DOI: 10.1021/Jp057166C |
0.3 |
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| 2007 |
Saloni J, Roszak S, Miller M, Leszczynski J. Theoretical thermodynamics and the nature of interactions of the quasi-binary NaCl-SnCl(2) system. The Journal of Physical Chemistry. A. 110: 12535-9. PMID 17091961 DOI: 10.1021/Jp065180Z |
0.365 |
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| 2007 |
Michalkova A, Martinez J, Zhikol OA, Gorb L, Shishkin OV, Leszczynska D, Leszczynski J. Theoretical study of adsorption of sarin and soman on tetrahedral edge clay mineral fragments. The Journal of Physical Chemistry. B. 110: 21175-83. PMID 17048942 DOI: 10.1021/Jp062306J |
0.323 |
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| 2007 |
Sponer JE, Leszczynski J, Sponer J. Mechanism of action of anticancer titanocene derivatives: an insight from quantum chemical calculations. The Journal of Physical Chemistry. B. 110: 19632-6. PMID 17004831 DOI: 10.1021/Jp063477R |
0.365 |
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| 2007 |
Wang J, Roszak S, Gu J, Leszczynski J. Comprehensive global energy minimum modeling of the sarin-serine adduct. The Journal of Physical Chemistry. B. 109: 1006-14. PMID 16866473 DOI: 10.1021/Jp040574G |
0.314 |
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| 2007 |
Wang J, Gu J, Leszczynski J. Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study. The Journal of Physical Chemistry. B. 109: 13761-9. PMID 16852724 DOI: 10.1021/Jp044302P |
0.355 |
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| 2007 |
Sponer JE, Spackova N, Leszczynski J, Sponer J. Principles of RNA base pairing: structures and energies of the trans Watson-Crick/sugar edge base pairs. The Journal of Physical Chemistry. B. 109: 11399-410. PMID 16852393 DOI: 10.1021/Jp051126R |
0.315 |
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| 2007 |
Sponer JE, Spacková N, Kulhanek P, Leszczynski J, Sponer J. Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family. The Journal of Physical Chemistry. A. 109: 2292-301. PMID 16838999 DOI: 10.1021/Jp050132K |
0.326 |
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| 2007 |
Gora RW, Grabowski SJ, Leszczynski J. Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study. The Journal of Physical Chemistry. A. 109: 6397-405. PMID 16833984 DOI: 10.1021/Jp044072E |
0.306 |
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| 2007 |
Grabowski SJ, Sokalski WA, Leszczynski J. How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions. The Journal of Physical Chemistry. A. 109: 4331-41. PMID 16833763 DOI: 10.1021/Jp0444215 |
0.314 |
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| 2007 |
Hilpert K, Roszak S, Saloni J, Miller M, Lipkowski P, Leszczynski J. The dimerization of SnCl2(g): mass spectrometric and theoretical studies. The Journal of Physical Chemistry. A. 109: 1286-94. PMID 16833442 DOI: 10.1021/Jp0460691 |
0.303 |
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| 2007 |
Podolyan Y, Gorb L, Leszczynski J. Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base. The Journal of Physical Chemistry. A. 109: 10445-50. PMID 16833342 DOI: 10.1021/Jp0550412 |
0.349 |
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| 2007 |
Majumdar D, Roszak S, Leszczynski J. Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity. The Journal of Physical Chemistry. B. 110: 13597-607. PMID 16821887 DOI: 10.1021/Jp061497N |
0.304 |
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| 2007 |
Saloni J, Roszak S, Hilpert K, Popovic A, Miller M, Leszczynski J. Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln = Ce, Lu). Inorganic Chemistry. 45: 4508-17. PMID 16711701 DOI: 10.1021/Ic051205H |
0.319 |
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| 2007 |
Ziółkowski M, Grabowski SJ, Leszczynski J. Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses. The Journal of Physical Chemistry. A. 110: 6514-21. PMID 16706409 DOI: 10.1021/Jp060537K |
0.311 |
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| 2007 |
Langner KM, Kedzierski P, Sokalski WA, Leszczynski J. Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane. The Journal of Physical Chemistry. B. 110: 9720-7. PMID 16686524 DOI: 10.1021/Jp056836B |
0.349 |
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| 2007 |
Wang J, Gu J, Leszczynski J. Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study. The Journal of Physical Chemistry. B. 110: 7567-73. PMID 16599539 DOI: 10.1021/Jp060370V |
0.308 |
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| 2007 |
Grabowski SJ, Sokalski WA, Leszczynski J. The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study. The Journal of Physical Chemistry. A. 110: 4772-9. PMID 16599445 DOI: 10.1021/Jp055613I |
0.326 |
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| 2007 |
Grabowski SJ, Sokalski WA, Dyguda E, Leszczyński J. Quantitative classification of covalent and noncovalent H-bonds. The Journal of Physical Chemistry. B. 110: 6444-6. PMID 16570938 DOI: 10.1021/Jp0600817 |
0.307 |
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| 2007 |
Wielgus P, Gora RW, Szefczyk B, Roszak S, Leszczynski J. On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer. The Journal of Chemical Physics. 124: 94304. PMID 16526854 DOI: 10.1063/1.2173994 |
0.304 |
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| 2007 |
Shishkin OV, Palamarchuk GV, Gorb L, Leszczynski J. Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study. The Journal of Physical Chemistry. B. 110: 4413-22. PMID 16509743 DOI: 10.1021/Jp056902+ |
0.315 |
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| 2007 |
Forde GK, Kedzierski P, Sokalski WA, Forde AE, Hill GA, Leszczynski J. Physical nature of interactions within the active site of cytosine-5-methyltransferase. The Journal of Physical Chemistry. A. 110: 2308-13. PMID 16466269 DOI: 10.1021/Jp056415U |
0.301 |
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| 2007 |
Wielgus P, Roszak S, Majumdar D, Leszczynski J. Thermodynamic properties of germanium/carbon microclusters. The Journal of Chemical Physics. 123: 234309. PMID 16392922 DOI: 10.1063/1.2137326 |
0.358 |
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| 2007 |
Rode MF, Roszak S, Szymczak JJ, Sadlej J, Leszczynski J. The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex. The Journal of Chemical Physics. 121: 6277-81. PMID 15446921 DOI: 10.1063/1.1788653 |
0.303 |
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| 2007 |
Qasim M, Moore B, Taylor L, Gorb L, Leszczynski J, Honea P. Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research International Journal of Molecular Sciences. 8: 1234-1264. DOI: 10.3390/I8121234 |
0.315 |
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| 2007 |
Majumdar D, Roszak S, Leszczynski J. Do the low-energy conformers of nerve agents (NAs) really have cholinesterase inhibition properties? Investigations of the low-energy conformers of acetylcholine and the two NAs sarin and soman Molecular Physics. 105: 2551-2564. DOI: 10.1080/00268970701570161 |
0.32 |
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| 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 |
0.326 |
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| 2007 |
Ilchenko N, Kuchma O, Zub Y, Leszczynski J. Cesium cation complexation by 25,27-dihydroxycalix[4]arene-crown-6: Computational study Journal of Molecular Structure: Theochem. 815: 83-86. DOI: 10.1016/J.Theochem.2007.03.021 |
0.3 |
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| 2007 |
Kholod Y, Okovytyy S, Kuramshina G, Qasim M, Gorb L, Leszczynski J. An analysis of stable forms of CL-20: A DFT study of conformational transitions, infrared and Raman spectra Journal of Molecular Structure. 843: 14-25. DOI: 10.1016/J.Molstruc.2006.12.031 |
0.302 |
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| 2007 |
Kolodziejczyk W, Majumdar D, Roszak S, Leszczynski J. Probing the role of PO stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces Chemical Physics Letters. 450: 138-143. DOI: 10.1016/J.Cplett.2007.11.006 |
0.303 |
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| 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 |
0.787 |
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| 2007 |
Hassan A, Dinadayalane T, Leszczynski J. Effect of ring annelation on Li+–benzene interaction: A computational study Chemical Physics Letters. 443: 205-210. DOI: 10.1016/J.Cplett.2007.06.085 |
0.307 |
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| 2007 |
Wang J, Gu J, Leszczynski J. Electron detachment of the hydrogen-bonded amino acid side-chain–guanine complexes Chemical Physics Letters. 442: 124-127. DOI: 10.1016/J.Cplett.2007.05.071 |
0.307 |
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| 2007 |
Toropov AA, Leszczynska D, Leszczynski J. QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES Chemical Physics Letters. 441: 119-122. DOI: 10.1016/J.Cplett.2007.04.094 |
0.309 |
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| 2007 |
Skwara B, Bartkowiak W, Zawada A, Góra RW, Leszczynski J. On the cooperativity of the interaction-induced (hyper)polarizabilities of the selected hydrogen-bonded trimers Chemical Physics Letters. 436: 116-123. DOI: 10.1016/J.Cplett.2007.01.032 |
0.322 |
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| 2007 |
Grabowski SJ, Sokalski WA, Leszczynski J. Wide spectrum of H⋯H interactions: van der Waals contacts, dihydrogen bonds and covalency Chemical Physics. 337: 68-76. DOI: 10.1016/J.Chemphys.2007.06.042 |
0.316 |
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| 2007 |
Zaleśny R, Bartkowiak W, Toman P, Leszczynski J. Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model Chemical Physics. 337: 77-80. DOI: 10.1016/J.Chemphys.2007.06.031 |
0.33 |
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| 2007 |
Sukhanov OS, Shishkin OV, Gorb L, Leszczynski J. Structure and hydrogen bonding in polyhydrated complexes of guanine Structural Chemistry. 19: 171-180. DOI: 10.1007/S11224-007-9266-7 |
0.326 |
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| 2007 |
Sheng Y, Leszczynski J, Nguyen T, Bamgbelu A. Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes Structural Chemistry. 18: 827-832. DOI: 10.1007/S11224-007-9232-4 |
0.332 |
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| 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 |
0.798 |
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| 2006 |
Dolgonos G, Lukin O, Elstner M, Peslherbe GH, Leszczynski J. Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study. The Journal of Physical Chemistry. A. 110: 9405-10. PMID 16869690 DOI: 10.1021/Jp0574201 |
0.356 |
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| 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 |
0.306 |
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| 2006 |
Close DM, Crespo-Hernandez CE, Gorb L, Leszczynski J. Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values. The Journal of Physical Chemistry. A. 110: 7485-90. PMID 16759139 DOI: 10.1021/Jp061064K |
0.634 |
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| 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 |
0.811 |
|
| 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 |
0.317 |
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| 2006 |
Bao X, Wang J, Gu J, Leszczynski J. DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides. Proceedings of the National Academy of Sciences of the United States of America. 103: 5658-63. PMID 16585526 DOI: 10.1073/Pnas.0510406103 |
0.302 |
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| 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 |
0.31 |
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| 2006 |
Zhikol OA, Shishkin OV, Lyssenko KA, Leszczynski J. Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies. The Journal of Chemical Physics. 122: 144104. PMID 15847513 DOI: 10.1063/1.1877092 |
0.364 |
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| 2006 |
Sheng Y, Roszak S, Leszczynski J. Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes. The Journal of Chemical Physics. 120: 4324-32. PMID 15268602 DOI: 10.1063/1.1644110 |
0.306 |
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| 2006 |
Kaczmarek A, Sadlej AJ, Leszczynski J. Monomer basis-set truncation effects in calculations of interaction energies: A model study. The Journal of Chemical Physics. 120: 7837-48. PMID 15267699 DOI: 10.1063/1.1687333 |
0.307 |
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| 2006 |
Kaczmarek A, Sadlej AJ, Leszczynski J. First-order interaction energies and the basis set truncation effects Molecular Physics. 104: 395-407. DOI: 10.1080/00268970500356739 |
0.306 |
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| 2006 |
Gorb L, Lutchyn R, Zub Y, Leszczynska D, Leszczynski J. The origin of the interaction of 1,3,5-trinitrobenzene with siloxane surface of clay minerals Journal of Molecular Structure: Theochem. 766: 151-157. DOI: 10.1016/J.Theochem.2006.04.013 |
0.327 |
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| 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 |
0.313 |
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| 2006 |
Shishkin OV, Omelchenko IV, Krasovska MV, Zubatyuk RI, Gorb L, Leszczynski J. Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity Journal of Molecular Structure. 791: 158-164. DOI: 10.1016/J.Molstruc.2006.01.019 |
0.32 |
|
| 2006 |
Podolyan Y, Lipkowski P, Leszczynski J. A density functional theory study of vibrational infrared spectra of N-methyl-P tautomers Journal of Molecular Structure. 792: 9-15. DOI: 10.1016/J.Molstruc.2005.10.056 |
0.328 |
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| 2006 |
Grabowski SJ, Sokalski WA, Leszczynski J. Can H…σ, π…H+…σ and σ…H+…σ interactions be classified as H-bonded? Chemical Physics Letters. 432: 33-39. DOI: 10.1016/J.Cplett.2006.10.069 |
0.315 |
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| 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 |
0.31 |
|
| 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 |
0.309 |
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| 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 |
0.306 |
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| 2006 |
Paukku Y, Michalkova A, Majumdar D, Leszczynski J. Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity Chemical Physics Letters. 422: 317-322. DOI: 10.1016/J.Cplett.2006.02.068 |
0.321 |
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| 2006 |
Grabowski SJ, Sokalski WA, Leszczynski J. Hydride bonding – Ab initio studies of BeH2…Li+, BeH2…Na+ and BeH2…Mg2+ model systems Chemical Physics Letters. 422: 334-339. DOI: 10.1016/J.Cplett.2006.01.120 |
0.321 |
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| 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 |
0.321 |
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| 2006 |
Grabowski SJ, Sadlej AJ, Sokalski WA, Leszczynski J. Attractive halogen–halogen interactions: F3CCl⋯FH and F3CCl⋯FCH3 dimers Chemical Physics. 327: 151-158. DOI: 10.1016/J.Chemphys.2006.04.012 |
0.339 |
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| 2006 |
Yanov I, Kholod Y, Simeon T, Kaczmarek A, Leszczynski J. Local minima conformations of the Sc3N @C80 endohedral complex: Ab initio quantum chemical study and suggestions for experimental verification International Journal of Quantum Chemistry. 106: 2975-2980. DOI: 10.1002/Qua.21122 |
0.332 |
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| 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 |
0.34 |
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| 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 |
0.32 |
|
| 2006 |
Barysz M, K??dziera D, Leszczyński J, Bilewicz A. Structure and hydrolysis of the heavy alkaline earth cations: Relativistic studies International Journal of Quantum Chemistry. 106: 2422-2427. DOI: 10.1002/Qua.21038 |
0.359 |
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| 2006 |
Ford-Green J, Majumdar D, Leszczynski J. Conformational studies on parathion International Journal of Quantum Chemistry. 106: 2356-2365. DOI: 10.1002/Qua.20977 |
0.356 |
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| 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 |
0.314 |
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| 2006 |
Fuentes-Cabrera M, Lipkowski P, Huertas O, Sumpter BG, Orozco M, Luque FJ, Wells JC, Leszczynski J. Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC International Journal of Quantum Chemistry. 106: 2339-2346. DOI: 10.1002/Qua.20966 |
0.315 |
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| 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 |
0.322 |
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| 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 |
0.314 |
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| 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 |
0.326 |
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| 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 |
0.632 |
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| 2005 |
Qasim M, Fredrickson H, Honea P, Furey J, Leszczynski J, Okovytyy S, Szecsody J, Kholod Y. Prediction of CL-20 chemical degradation pathways, theoretical and experimental evidence for dependence on competing modes of reaction. Sar and Qsar in Environmental Research. 16: 495-515. PMID 16272046 DOI: 10.1080/10659360500320453 |
0.332 |
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| 2005 |
Niewodniczański W, Bartkowiak W, Leszczynski J. Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye. Journal of Molecular Modeling. 11: 392-7. PMID 16007432 DOI: 10.1007/S00894-005-0274-5 |
0.354 |
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| 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 |
0.311 |
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| 2005 |
Lewanowicz A, Olszowski A, Dziekoński P, Leszczyński J. Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study. Journal of Molecular Modeling. 11: 398-406. PMID 15871034 DOI: 10.1007/S00894-005-0262-9 |
0.345 |
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| 2005 |
Burda JV, Zeizinger M, Leszczynski J. Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters. Journal of Computational Chemistry. 26: 907-14. PMID 15841473 DOI: 10.1002/Jcc.20228 |
0.353 |
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| 2005 |
Dyguda E, Grembecka J, Sokalski WA, Leszczyński J. Origins of the activity of PAL and LAP enzyme inhibitors: toward ab initio binding affinity prediction. Journal of the American Chemical Society. 127: 1658-9. PMID 15700998 DOI: 10.1021/Ja042691V |
0.342 |
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| 2005 |
Seda J, Burda JV, Leszczynski J. Study of electronic spectra of free-base porphin and Mg-porphin: comprehensive comparison of variety of ab initio, DFT, and semiempirical methods. Journal of Computational Chemistry. 26: 294-303. PMID 15622549 DOI: 10.1002/Jcc.20164 |
0.32 |
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| 2005 |
Gorb L, Shishkin O, Leszczynski J. Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation. Journal of Biomolecular Structure & Dynamics. 22: 441-54. PMID 15588107 DOI: 10.1080/07391102.2005.10507015 |
0.316 |
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| 2005 |
Shishkin OV, Gorb L, Zhikol OA, Leszczynski J. Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides. Journal of Biomolecular Structure & Dynamics. 22: 227-44. PMID 15317483 DOI: 10.1080/07391102.2004.10506998 |
0.338 |
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| 2005 |
Olszowski A, Lewanowicz A, Dziekonski P, Sokalski WA, Leszczynski J. Environmentally Induced H-Bond Transformation as a Source of Anil–Type Molecule Specific Solvatochromy Molecular Crystals and Liquid Crystals. 427: 245/[557]-258/[570]. DOI: 10.1080/15421400590892325 |
0.348 |
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| 2005 |
Szymczak JJ, Roszak S, Skowronski P, Leszczynski J. The chemistry of lithium-modified carbonium cations Molecular Physics. 103: 2215-2222. DOI: 10.1080/00268970500131504 |
0.313 |
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| 2005 |
Sheng YH, Roszak S, Szymczak JJ, Leszczynski J. Structures and energetics of extended proton-bound N2H + ¿Hen (n=1¿17) complexes Molecular Physics. 103: 1091-1098. DOI: 10.1080/00268970412331333645 |
0.306 |
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| 2005 |
Okovytyy SI, Kasyan LI, Seferova MF, Rossikhin VV, Svjatenko LK, Leszczynski J. Identification of the stereoisomers of tetrahydroindene diepoxide by the 1H and 13C NMR characteristics: A combined experimental and theoretical study Journal of Molecular Structure: Theochem. 730: 125-132. DOI: 10.1016/J.Theochem.2005.06.011 |
0.311 |
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| 2005 |
Poltev V, Gonzalez E, Deriabina A, Lozano L, Martinez A, Robinson T, Gorb L, Leszczynski J. Molecular mechanics description of cytosine energy and geometry using preliminary ab initio results Journal of Molecular Structure: Theochem. 729: 59-64. DOI: 10.1016/J.Theochem.2004.12.045 |
0.344 |
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| 2005 |
Podolyan Y, Nowak MJ, Lapinski L, Leszczynski J. Probing ab initio MP2 approach towards the prediction of vibrational infrared spectra of DNA base pairs Journal of Molecular Structure. 744: 19-34. DOI: 10.1016/J.Molstruc.2004.11.020 |
0.328 |
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| 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 |
0.319 |
|
| 2005 |
Simeon TM, Yanov I, Leszczynski J. Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X [XN, P, As, Sb] International Journal of Quantum Chemistry. 105: 429-436. DOI: 10.1002/Qua.20718 |
0.342 |
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| 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 |
0.305 |
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| 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 |
0.311 |
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| 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 |
0.81 |
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| 2004 |
Gu J, Wang J, Leszczynski J. H-bonding patterns in the platinated guanine-cytosine base pair and guanine-cytosine-guanine-cytosine base tetrad: an electron density deformation analysis and AIM study. Journal of the American Chemical Society. 126: 12651-60. PMID 15453799 DOI: 10.1021/Ja0492337 |
0.321 |
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| 2004 |
Gorb L, Podolyan Y, Dziekonski P, Sokalski WA, Leszczynski J. Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study. Journal of the American Chemical Society. 126: 10119-29. PMID 15303888 DOI: 10.1021/Ja049155N |
0.374 |
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| 2004 |
Burda JV, Zeizinger M, Leszczynski J. Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study. The Journal of Chemical Physics. 120: 1253-62. PMID 15268251 DOI: 10.1063/1.1633757 |
0.336 |
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| 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 |
0.325 |
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| 2004 |
Flood A, Hubbard C, Forde G, Hill G, Gorb L, Leszczynski J. Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair. Journal of Biomolecular Structure & Dynamics. 21: 297-302. PMID 12956613 DOI: 10.1080/07391102.2003.10506925 |
0.336 |
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| 2004 |
Anikin NA, Bugaenko VL, Frash MV, Gorb L, Leszczynski J. Localized basis orbitals: minimization of 2-electron integrals array and orthonormality of basis set. Journal of Computational Chemistry. 24: 1132-41. PMID 12759912 DOI: 10.1002/Jcc.10218 |
0.338 |
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| 2004 |
Forde G, Gorb L, Shiskin O, Flood A, Hubbard C, Hill G, Leszczynski J. Molecular structure and properties of protonated and methylated derivatives of cytosine. Journal of Biomolecular Structure & Dynamics. 20: 819-28. PMID 12744711 DOI: 10.1080/07391102.2003.10506898 |
0.332 |
|
| 2004 |
Sheng Y, Leszczynski J. Theoretical Study of the Substituent and Solvent Effects on the Molecular Structures, Absorption and Emission Spectra of Open-Form Spiropyrans Collection of Czechoslovak Chemical Communications. 69: 47-62. DOI: 10.1135/Cccc20040047 |
0.336 |
|
| 2004 |
Zeizinger M, Burda JV, Leszczynski J. The influence of a sugar-phosphate backbone on the cisplatin-bridged BpB? models of DNA purine bases. Quantum chemical calculations of Pt(ii) bonding characteristics Physical Chemistry Chemical Physics. 6: 3585. DOI: 10.1039/B317052G |
0.347 |
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| 2004 |
Bzhezovsky VM, Ilchenko NN, Kapustin EG, Chura MB, Yagupolskii LM, Gorb L, Leszczynski J. A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3Species (X = SO or SO2, Y = H or F) Structural Chemistry. 15: 527-538. DOI: 10.1023/B:Stuc.0000037911.19038.4A |
0.301 |
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| 2004 |
Kaczmarek A, Gorb L, Sadlej AJ, Leszczynski J. Sarin and Soman: Structure and Properties Structural Chemistry. 15: 517-525. DOI: 10.1023/B:Stuc.0000037910.26456.59 |
0.343 |
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| 2004 |
Zaleśny R, Sadlej AJ, Leszczynski J. Size-Nonextensive Contributions in Singles-Only CI Structural Chemistry. 15: 379-384. DOI: 10.1023/B:Stuc.0000037893.74876.A6 |
0.312 |
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| 2004 |
Grabowski SJ, Sokalski WA, Leszczynski J. Nature of X−H+δ···-δH−Y Dihydrogen Bonds and X−H···σ Interactions The Journal of Physical Chemistry A. 108: 5823-5830. DOI: 10.1021/Jp049874O |
0.321 |
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| 2004 |
Gu J, Wang J, Leszczynski J. Cooperative Effects: Stabilization of the Isoguanine Trimer The Journal of Physical Chemistry B. 108: 8017-8022. DOI: 10.1021/Jp0495951 |
0.315 |
|
| 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 |
0.335 |
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| 2004 |
Crespo-Hernández CE, Arce R, Ishikawa Y, Gorb L, Leszczynski J, Close DM. Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution The Journal of Physical Chemistry A. 108: 6373-6377. DOI: 10.1021/Jp049270K |
0.602 |
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| 2004 |
Szymczak JJ, Giju KT, Roszak S, Leszczynski J. The Li+CationThe Descendant of H+or an Ancestor of Na+? The Properties of Li+Arn(n= 1−6) Clusters The Journal of Physical Chemistry A. 108: 6570-6574. DOI: 10.1021/Jp049103K |
0.304 |
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| 2004 |
Lipkowski P, Grabowski SJ, Robinson TL, Leszczynski J. Properties of the C−H···H Dihydrogen Bond: An ab Initio and Topological Analysis The Journal of Physical Chemistry A. 108: 10865-10872. DOI: 10.1021/Jp048562I |
0.34 |
|
| 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 |
0.32 |
|
| 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 |
0.343 |
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| 2004 |
Okovytyy SI, Voronkov EO, Rossikhin VV, Balalayev OK, Leszczynski J. A New Approach for Calculations of the Second-Order Magnetic Properties: Magnetic Susceptibility The Journal of Physical Chemistry A. 108: 4930-4933. DOI: 10.1021/Jp0378081 |
0.321 |
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| 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 |
0.341 |
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| 2004 |
Zilberberg I, Ilchenko M, Isayev O, Gorb L, Leszczynski J. Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide: A Density Functional Theory Study The Journal of Physical Chemistry A. 108: 4878-4886. DOI: 10.1021/Jp037351V |
0.652 |
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| 2004 |
Grabowski SJ, Sokalski WA, Leszczynski J. Is a π···H+···π Complex Hydrogen Bonded? The Journal of Physical Chemistry A. 108: 1806-1812. DOI: 10.1021/Jp036770P |
0.328 |
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| 2004 |
Michalkova A, Ilchenko M, Gorb L, Leszczynski J. Theoretical Study of the Adsorption and Decomposition of Sarin on Magnesium Oxide The Journal of Physical Chemistry B. 108: 5294-5303. DOI: 10.1021/Jp036766D |
0.305 |
|
| 2004 |
Yanov I, Leszczynski J. Chapter 4 - Computer simulation of fullerenes and fullerites Theoretical and Computational Chemistry. 15: 85-118. DOI: 10.1016/S1380-7323(04)80018-9 |
0.303 |
|
| 2004 |
Ilchenko NN, Leszczynski J. Ab initio study of interactions between d-glucosamine and Cd2+(H2O)n, n=0,2,4 Journal of Molecular Structure-Theochem. 683: 23-27. DOI: 10.1016/J.Theochem.2004.06.028 |
0.329 |
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| 2004 |
Poltev V, Grokhlina T, González E, Deriabina A, Cruz A, Gorb L, Leszczynski J, Djimant L, Veselkov A. The study of three-dimensional structure of caffeine associates using computational and experimental methods Journal of Molecular Structure: Theochem. 709: 123-128. DOI: 10.1016/J.Theochem.2003.10.074 |
0.362 |
|
| 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 |
0.363 |
|
| 2004 |
Szymczak JJ, Grabowski SJ, Roszak S, Leszczynski J. H⋯σ interactions – an ab initio and `atoms in molecules' study Chemical Physics Letters. 393: 81-86. DOI: 10.1016/J.Cplett.2004.05.123 |
0.332 |
|
| 2004 |
Giju KT, Roszak S, Gora RW, Leszczynski J. The micro-solvation of Na+: theoretical study of bonding characteristics in weakly bonded ArnNa+ (n=1–8) clusters Chemical Physics Letters. 391: 112-119. DOI: 10.1016/J.Cplett.2004.04.085 |
0.351 |
|
| 2004 |
Grabowski SJ, Robinson TL, Leszczynski J. Strong dihydrogen bonds – ab initio and atoms in molecules study Chemical Physics Letters. 386: 44-48. DOI: 10.1016/J.Cplett.2004.01.013 |
0.357 |
|
| 2004 |
Michalkova A, Gorb L, Zhikol OA, Leszczynski J. Theoretical study of adsorption of methyltert-butyl ether on the substituted tetrahedral surface of dickite International Journal of Quantum Chemistry. 100: 818-831. DOI: 10.1002/Qua.20248 |
0.319 |
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| 2004 |
Yanov I, Leszczynski J, Sulman E, Matveeva V, Semagina N. Modeling of the molecular structure and catalytic activity of the new fullerene-based catalyst (?2-c60)pd(PPh3)2: An application in the reaction of selective hydrogenation of acetylenic alcohols International Journal of Quantum Chemistry. 100: 810-817. DOI: 10.1002/Qua.20247 |
0.321 |
|
| 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 |
0.337 |
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| 2004 |
Saloni J, Roszak S, Hilpert K, Miller M, Leszczynski J. Quantum Chemical Studies of Neutral and Ionized DyX, DyX2, and DyX3 Species (X = F, Cl, Br, I) and the Implications for the Mass Spectra of Gaseous DyX3 European Journal of Inorganic Chemistry. 2004: 1212-1218. DOI: 10.1002/Ejic.200300620 |
0.331 |
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| 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 |
0.51 |
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| 2003 |
Burda JV, Leszczynski J. How strong can the bend be on a DNA helix from cisplatin? DFT and MP2 quantum chemical calculations of cisplatin-bridged DNA purine bases. Inorganic Chemistry. 42: 7162-72. PMID 14577785 DOI: 10.1021/Ic034296W |
0.309 |
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| 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 |
0.319 |
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| 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 |
0.33 |
|
| 2003 |
Lapinski L, Nowak MJ, Kwiatkowski JS, Leszczynski J. Photochemical syn-anti isomerization reactions in N2-hydroxyisocytosines--an experimental matrix isolation and theoretical study. Photochemistry and Photobiology. 77: 243-52. PMID 12685650 DOI: 10.1562/0031-8655(2003)077<0243:Psairi>2.0.Co;2 |
0.304 |
|
| 2003 |
Sheng Y, Leszczynski J. A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes Collection of Czechoslovak Chemical Communications. 68: 489-508. DOI: 10.1135/Cccc20030489 |
0.328 |
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| 2003 |
Sheng Y, Venkatraman R, Kwiatkowski JS, Majewska J, Leszczynski J. A DFT and MP2 Study on the Molecular Structure and Vibrational Spectra of Halogenosubstituted Phosphoryl and Thiophosphoryl Compounds Structural Chemistry. 14: 511-525. DOI: 10.1023/B:Stuc.0000004495.57863.63 |
0.349 |
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| 2003 |
Close D, Forde G, Gorb L, Leszczynski J. Model Calculations of Radiation-Induced Damage in Thymine Derivatives Structural Chemistry. 14: 451-454. DOI: 10.1023/B:Stuc.0000004489.70088.Ed |
0.325 |
|
| 2003 |
Gu J, Leszczynski J. Isoguanine: From Base Pair to Tetrad The Journal of Physical Chemistry A. 107: 9447-9455. DOI: 10.1021/Jp030798J |
0.315 |
|
| 2003 |
Sukhanov OS, Shishkin OV, Gorb L, Podolyan Y, Leszczynski J. Molecular Structure and Hydrogen Bonding in Polyhydrated Complexes of Adenine: A DFT Study The Journal of Physical Chemistry B. 107: 2846-2852. DOI: 10.1021/Jp026487A |
0.327 |
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| 2003 |
Roszak S, Leszczynski J. Ab Initio Studies of the Microsolvation of Ions The Journal of Physical Chemistry A. 107: 949-955. DOI: 10.1021/Jp0219808 |
0.317 |
|
| 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 |
0.326 |
|
| 2003 |
Michalkova A, Gorb L, Leszczynski J. Chapter 12 – Interactions of model organic species and explosives with clay minerals Theoretical and Computational Chemistry. 12: 341-388. DOI: 10.1016/S1380-7323(03)80014-6 |
0.332 |
|
| 2003 |
Bartkowiak W, Zaleśny R, Leszczynski J. Relation between bond-length alternation and two-photon absorption of a push–pull conjugated molecules: a quantum-chemical study Chemical Physics. 287: 103-112. DOI: 10.1016/S0301-0104(02)00982-5 |
0.345 |
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| 2003 |
Shishkin OV, Gorb L, Luzanov AV, Elstner M, Suhai S, Leszczynski J. Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods Journal of Molecular Structure: Theochem. 625: 295-303. DOI: 10.1016/S0166-1280(03)00032-0 |
0.345 |
|
| 2003 |
Dodziuk H, Dolgonos G, Leszczynski J. A quantum chemical study of tricyclo[3.2.0.01,3]heptane: a new hypothetical molecule with unusual spatial structure. Similarities and differences with syn- and anti-tricyclo[3.2.0.02,4]heptanes Tetrahedron. 59: 2561-2565. DOI: 10.1016/S0040-4020(03)00243-6 |
0.344 |
|
| 2003 |
Dziekonski P, Sokalski W, Podolyan Y, Leszczynski J. Nonempirical analysis of the catalytic activity of the molecular environment – optimal static and dynamic catalytic fields for double proton transfer in formamide–formamidine complex Chemical Physics Letters. 367: 367-375. DOI: 10.1016/S0009-2614(02)01712-8 |
0.322 |
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| 2003 |
Dodziuk H, Dolgonos G, Leszczynski J. Tricyclo[2.2.0.01,3]hexane: a new hypothetical molecule which should have only one inverted carbon atom Tetrahedron. 59: 10013-10018. DOI: 10.1016/J.Tet.2003.10.022 |
0.303 |
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| 2003 |
Zhanpeisov NU, Mizuno K, Anpo M, Leszczynski J. C1?C2 bond cleavage in vinylidenecyclopropanes: Theoretical density functional theory study International Journal of Quantum Chemistry. 96: 343-348. DOI: 10.1002/Qua.10728 |
0.335 |
|
| 2003 |
Xu H, Van Deventer JSJ, Roszak S, Leszczynski J. Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings International Journal of Quantum Chemistry. 96: 365-373. DOI: 10.1002/Qua.10720 |
0.354 |
|
| 2002 |
Sponer J, Leszczynski J, Hobza P. Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases. Biopolymers. 61: 3-31. PMID 11891626 DOI: 10.1002/1097-0282(2001)61:1<3::Aid-Bip10048>3.0.Co;2-4 |
0.34 |
|
| 2002 |
Zilberberg I, Pelmenschikov A, Mcgrath C, Davis W, Leszczynska D, Leszczynski J. Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study International Journal of Molecular Sciences. 3: 801-813. DOI: 10.3390/I3070801 |
0.309 |
|
| 2002 |
Szefczyk B, Sokalski WA, Leszczynski J. Optimal methods for calculation of the amount of intermolecular electron transfer The Journal of Chemical Physics. 117: 6952-6958. DOI: 10.1063/1.1508367 |
0.349 |
|
| 2002 |
Giju KT, Roszak S, Leszczynski J. A theoretical study of protonated argon clusters: ArnH+ (n=1–7) The Journal of Chemical Physics. 117: 4803-4809. DOI: 10.1063/1.1485956 |
0.323 |
|
| 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 |
0.311 |
|
| 2002 |
Shishkin OV, Sukhanov OS, Gorb L, Leszczynski J. The interaction of the most stable guanine tautomers with water. The structure and properties of monohydratesElectronic supplementary information (ESI) available: Geometries of a guanine moiety in isolated molecules and monohydrates of the Gua9, Gua7 and Gua9* tautomers (Tables S1, S2 and S3). See http://www.rsc.org/suppdata/cp/b2/b205351a/ Physical Chemistry Chemical Physics. 4: 5359-5364. DOI: 10.1039/B205351A |
0.309 |
|
| 2002 |
Shishkin OV, Sukhanov OS, Leszczynski J. Interactions of Water with Mono- and Diamino Derivatives ofN,N‘-Dimethyluracil The Journal of Physical Chemistry A. 106: 7828-7833. DOI: 10.1021/Jp025514U |
0.354 |
|
| 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 |
0.301 |
|
| 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 |
0.312 |
|
| 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 |
0.332 |
|
| 2002 |
Pecul M, Rizzo A, Leszczynski J. Vibrational Raman and Raman Optical Activity Spectra ofd-Lactic Acid,d-Lactate, andd-Glyceraldehyde: Ab Initio Calculations The Journal of Physical Chemistry A. 106: 11008-11016. DOI: 10.1021/Jp021030M |
0.303 |
|
| 2002 |
Shukla MK, Leszczynski J. Phototautomerism in uracil: A quantum chemical investigation Journal of Physical Chemistry A. 106: 8642-8650. DOI: 10.1021/Jp0209650 |
0.321 |
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| 2002 |
Sheng Y, Gora RW, Roszak S, Kaczorowska M, Leszczynski J. The Molecular Structures, Energetics, and Nature of Interactions in Arn-N2H+(n= 1−12) Complexes The Journal of Physical Chemistry A. 106: 11162-11167. DOI: 10.1021/Jp0207984 |
0.325 |
|
| 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 |
0.3 |
|
| 2002 |
Lukin O, Leszczynski J. Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies The Journal of Physical Chemistry A. 106: 6775-6782. DOI: 10.1021/Jp0145154 |
0.337 |
|
| 2002 |
Rossikhin VV, Okovytyy SI, Kasyan LI, Voronkov EO, Umrikhina LK, Leszczynski J. An Investigation of the17O NMR Chemical Shifts in Oxiranes Using Magnetically Corrected Basis Sets The Journal of Physical Chemistry A. 106: 4176-4180. DOI: 10.1021/Jp0139080 |
0.332 |
|
| 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 |
0.305 |
|
| 2002 |
Zhanpeisov NU, Sugimoto A, Mizuno K, Anpo M, Leszczynski J. Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10-dihydrophenazine. A quantum chemical DFT study Journal of Molecular Structure: Theochem. 592: 149-153. DOI: 10.1016/S0166-1280(02)00235-X |
0.325 |
|
| 2002 |
Huang M, Leszczynski J. The mechanism of the radical-anion reduction of 2,4,6-trinitrotoluene: a theoretical insight Journal of Molecular Structure: Theochem. 592: 105-113. DOI: 10.1016/S0166-1280(02)00231-2 |
0.351 |
|
| 2002 |
Okovytyy S, Gorb L, Leszczynski J. A reinvestigation of the mechanism of epoxidation of alkenes by peroxy acids. A CASSCF and UQCISD study Tetrahedron Letters. 43: 4215-4219. DOI: 10.1016/S0040-4039(02)00747-5 |
0.32 |
|
| 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 |
0.339 |
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| 2002 |
Bartkowiak W, Zaleśny R, Kowal M, Leszczynski J. The influence of the solute/solvent interactions on the first-order hyperpolarizability in urea molecule. A quantum chemical study Chemical Physics Letters. 362: 224-228. DOI: 10.1016/S0009-2614(02)01040-0 |
0.31 |
|
| 2002 |
Gu J, Leszczynski J. A novel motif of the cytosine tetrad: a theoretical study Chemical Physics Letters. 351: 403-409. DOI: 10.1016/S0009-2614(01)01396-3 |
0.346 |
|
| 2002 |
Šindelka M, Špirko V, Urban J, Mach P, Leszczynski J. Potential energy surface and ro-vibrational energies of Ne+3in the ground electronic state International Journal of Quantum Chemistry. 90: 1232-1239. DOI: 10.1002/Qua.10329 |
0.322 |
|
| 2002 |
Hill GA, Forde G, Gorb L, Leszczynski J. cis-Diamminedichloropalladium and its interaction with guanine and guanine-cytosine base pair International Journal of Quantum Chemistry. 90: 1121-1128. DOI: 10.1002/Qua.10255 |
0.3 |
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| 2002 |
Mach P, Urban J, Leszczynski J. Ab initio study of electronic spectra of merocyanine 540 and its photoproducts International Journal of Quantum Chemistry. 87: 265-269. DOI: 10.1002/Qua.10132 |
0.343 |
|
| 2001 |
Yanov I, Leszczynski J. The molecular structure and electronic spectrum of the C@C60 endohedral complex: an ab initio study. Journal of Molecular Graphics & Modelling. 19: 232-5. PMID 11391874 DOI: 10.1016/S1093-3263(00)00116-9 |
0.329 |
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| 2001 |
Huang MJ, Leszczynski J. An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols. Journal of Computer-Aided Molecular Design. 15: 323-33. PMID 11349815 DOI: 10.1023/A:1011187218375 |
0.348 |
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| 2001 |
Stepanenko T, Lapinski L, Nowak MJ, Kwiatkowski JS, Leszczynski J. Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 57: 375-83. PMID 11206573 DOI: 10.1016/S1386-1425(00)00394-2 |
0.333 |
|
| 2001 |
Kwiatkowski JS, Leszczynski J, Venkatraman R. Molecular structure and vibrational raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 56: 2659-68. PMID 11145332 DOI: 10.1016/S1386-1425(00)00302-4 |
0.331 |
|
| 2001 |
Kowal M, Gora RW, Roszak S, Leszczynski J. I−H2O and its neutral precursors: Similarities and differences The Journal of Chemical Physics. 115: 9260-9265. DOI: 10.1063/1.1412005 |
0.341 |
|
| 2001 |
Gora RW, Roszak S, Leszczynski J. The molecular structures and nature of interactions in CH3+Arn(n=1–8) complexes The Journal of Chemical Physics. 115: 771-777. DOI: 10.1063/1.1379334 |
0.309 |
|
| 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 |
0.348 |
|
| 2001 |
Burda JV, Šponer J, Leszczynski J. The influence of square planar platinum complexes on DNA base pairing. An ab initio DFT study Physical Chemistry Chemical Physics. 3: 4404-4411. DOI: 10.1039/B105294M |
0.378 |
|
| 2001 |
Pecul M, Dodziuk H, Jaszuński M, Lukin O, Leszczyński J. Ab initio calculations of the NMR spectra of [1.1.1]propellane and bicyclo[1.1.1]pentane Physical Chemistry Chemical Physics. 3: 1986-1991. DOI: 10.1039/B100441G |
0.319 |
|
| 2001 |
Zhanpeisov NU, Leszczynski J. Structural Chemistry. 12: 121-126. DOI: 10.1023/A:1016644509369 |
0.357 |
|
| 2001 |
Šponer JE, Glahé F, Leszczynski J, and BL,, Šponer J. How Nucleobases Rotate When Bonded to a Metal Ion: Detailed View from an Ab Initio Quantum Chemical Study of a Cytosine Complex of trans-a2PtII Journal of Physical Chemistry B. 105: 12171-12179. DOI: 10.1021/Jp012795H |
0.321 |
|
| 2001 |
Pelmenschikov A, Leszczynski J, Pettersson LGM. Mechanism of Dissolution of Neutral Silica Surfaces: Including Effect of Self-Healing The Journal of Physical Chemistry A. 105: 9528-9532. DOI: 10.1021/Jp011820G |
0.322 |
|
| 2001 |
Bartkowiak W, Zaleśny R, Niewodniczański W, Leszczynski J. Quantum Chemical Calculations of the First- and Second-Order Hyperpolarizabilities of Molecules in Solutions The Journal of Physical Chemistry A. 105: 10702-10710. DOI: 10.1021/Jp010682S |
0.336 |
|
| 2001 |
Zeizinger M, Burda JV, Šponer J, Kapsa V, Leszczynski J. A Systematic ab Initio Study of the Hydration of Selected Palladium Square-Planar Complexes. A Comparison with Platinum Analogues The Journal of Physical Chemistry A. 105: 8086-8092. DOI: 10.1021/Jp010636S |
0.318 |
|
| 2001 |
Gu J, Leszczynski J. A Theoretical Study of Thymine and Uracil Tetrads: Structures, Properties, and Interactions with the Monovalent K+Cation The Journal of Physical Chemistry A. 105: 10366-10371. DOI: 10.1021/Jp004550V |
0.3 |
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| 2001 |
Dziekonski P, Sokalski W, Leszczynski J. Physical nature of environmental effects on intermolecular proton transfer in (O2NOH⋯NH3)(H2O)n and (ClH⋯NH3)(H2O)n (n=1–3) complexes Chemical Physics. 272: 37-45. DOI: 10.1016/S0301-0104(01)00456-6 |
0.313 |
|
| 2001 |
Podolyan Y, Gorb L, Blue A, Leszczynski J. A theoretical investigation of tautomeric equilibria and proton transfer in isolated and hydrated thiocytosine Journal of Molecular Structure: Theochem. 549: 101-109. DOI: 10.1016/S0166-1280(01)00483-3 |
0.348 |
|
| 2001 |
Bartkowiak W, Strasburger K, Leszczynski J. Studies of molecular hyperpolarizabilities (β,γ) for 4-nitroaniline (PNA). The application of quantum mechanical/Langevin dipoles/Monte Carlo (QM/LD/MC) and sum-over-orbitals (SOO) methods Journal of Molecular Structure: Theochem. 549: 159-163. DOI: 10.1016/S0166-1280(01)00481-X |
0.307 |
|
| 2001 |
Dodziuk H, Leszczynski J, Jackowski K. Theoretical study of spiropentane, spiropentene and spiropentadiene Tetrahedron. 57: 5509-5513. DOI: 10.1016/S0040-4020(01)00490-2 |
0.333 |
|
| 2001 |
Okovytyy S, Gorb L, Leszczynski J. New insight on the mechanism of 2-oxabicyclobutane fragmentation. A high-level ab initio study Tetrahedron. 57: 1509-1513. DOI: 10.1016/S0040-4020(00)01147-9 |
0.316 |
|
| 2001 |
Matczyszyn K, Bartkowiak W, Leszczynski J. Influence of the environment on kinetics and electronic structure of asymmetric azobenzene derivatives — experiment and quantum-chemical calculations Journal of Molecular Structure. 565: 53-57. DOI: 10.1016/S0022-2860(01)00457-4 |
0.326 |
|
| 2001 |
Urban J, Roszak S, Leszczynski J. Shellvation of the ammonium cation by molecular hydrogen: a theoretical study Chemical Physics Letters. 346: 512-518. DOI: 10.1016/S0009-2614(01)00998-8 |
0.343 |
|
| 2001 |
Gu J, Leszczynski J. The structure, stability, H-bonding pattern, and electrostatic potential of adenine tetrads Chemical Physics Letters. 335: 465-474. DOI: 10.1016/S0009-2614(01)00068-9 |
0.328 |
|
| 2000 |
Sponer J, Sponer JE, Leszczynski J. Cation-pi and amino-acceptor interactions between hydrated metal cations and DNA bases. A quantum-chemical view. Journal of Biomolecular Structure & Dynamics. 17: 1087-96. PMID 10949174 DOI: 10.1080/07391102.2000.10506594 |
0.322 |
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| 2000 |
Burda JV, Sponer J, Leszczynski J. The interactions of square platinum(II) complexes with guanine and adenine: a quantum-chemical ab initio study of metalated tautomeric forms. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 5: 178-88. PMID 10819463 DOI: 10.1007/S007750050362 |
0.341 |
|
| 2000 |
Tchounwou P, Wilson B, Ishaque A, Ransome R, Huang M, Leszczynski J. Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity Relationship International Journal of Molecular Sciences. 1: 63-74. DOI: 10.3390/Ijms1040063 |
0.332 |
|
| 2000 |
Shishkin O, Gorb L, Leszczynski J. Modeling of the Hydration Shell of Uracil and Thymine International Journal of Molecular Sciences. 1: 17-27. DOI: 10.3390/Ijms1020017 |
0.335 |
|
| 2000 |
VENKATRAMAN R, KWIATKOWSKI JS, BAKALARSKI G, LESZCZYNSKI J. Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations Molecular Physics. 98: 371-386. DOI: 10.1080/00268970009483302 |
0.342 |
|
| 2000 |
Smedarchina Z, Siebrand W, Fernández-Ramos A, Gorb L, Leszczynski J. A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole The Journal of Chemical Physics. 112: 566-573. DOI: 10.1063/1.480549 |
0.305 |
|
| 2000 |
Kaczorowska M, Roszak S, Leszczynski J. The structure and properties of H3+Arn (n=1–9) cations The Journal of Chemical Physics. 113: 3615-3620. DOI: 10.1063/1.1287831 |
0.349 |
|
| 2000 |
Gorb L, Gu J, Leszczynska D, Leszczynski J. The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study Physical Chemistry Chemical Physics. 2: 5007-5012. DOI: 10.1039/B004698L |
0.338 |
|
| 2000 |
Pelmenschikov A, Strandh H, Pettersson LGM, Leszczynski J. Lattice Resistance to Hydrolysis of Si−O−Si Bonds of Silicate Minerals: Ab Initio Calculations of a Single Water Attack onto the (001) and (111) β-Cristobalite Surfaces The Journal of Physical Chemistry B. 104: 5779-5783. DOI: 10.1021/Jp994097R |
0.341 |
|
| 2000 |
Pelmenschikov A, Yin X, Leszczynski J. Revealing the Role of Water in the Acid−Base Interaction between the Phosphate Groups of DNA and the Amino Acid Side Chains of Proteins: A Density Functional Theory Study of Molecular Models The Journal of Physical Chemistry B. 104: 2148-2153. DOI: 10.1021/Jp9934376 |
0.324 |
|
| 2000 |
Shishkin OV, Gorb L, Leszczynski J. Does the Hydrated Cytosine Molecule Retain the Canonical Structure? A DFT Study The Journal of Physical Chemistry B. 104: 5357-5361. DOI: 10.1021/Jp993144C |
0.341 |
|
| 2000 |
Gu J, Leszczynski J. Structures and Properties of Mixed DNA Bases Tetrads: Nonempirical ab Inito HF and DFT Studies The Journal of Physical Chemistry A. 104: 1898-1904. DOI: 10.1021/Jp992944K |
0.342 |
|
| 2000 |
Šponer J, Sabat M, Gorb L, Leszczynski J, Lippert B, Hobza P. The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing The Journal of Physical Chemistry B. 104: 7535-7544. DOI: 10.1021/Jp001711M |
0.324 |
|
| 2000 |
Podolyan Y, Rubin YV, Leszczynski J. An ab Initio Post-Hartree−Fock Comparative Study of 5-Azacytosine and Cytosine and Their Dimers with Guanine The Journal of Physical Chemistry A. 104: 9964-9970. DOI: 10.1021/Jp0015271 |
0.336 |
|
| 2000 |
Gu J, Leszczynski J. Structures and Properties of the Planar G·C·G·C Tetrads: Ab Initio HF and DFT Studies The Journal of Physical Chemistry A. 104: 7353-7358. DOI: 10.1021/Jp000741M |
0.366 |
|
| 2000 |
Podolyan Y, Gorb L, Leszczynski J. Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree−Fock Study of the Energetics and Proton Affinities The Journal of Physical Chemistry A. 104: 7346-7352. DOI: 10.1021/Jp000740U |
0.317 |
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| 2000 |
Gu J, Leszczynski J. A Remarkable Alteration in the Bonding Pattern: An HF and DFT Study of the Interactions between the Metal Cations and the Hoogsteen Hydrogen-Bonded G-Tetrad The Journal of Physical Chemistry A. 104: 6308-6313. DOI: 10.1021/Jp000591F |
0.306 |
|
| 2000 |
Roszak S, Babinec P, Leszczynski J. New phenomena revealed by quantum chemical studies – the shellvation of by H2 molecules Chemical Physics. 256: 177-183. DOI: 10.1016/S0301-0104(00)00105-1 |
0.327 |
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