Books & Articles

215 entries « 2 of 15 »

2016

Supratik Kar, Natalia Sizochenko, Lucky Ahmed, Victor S. Batista, Jerzy Leszczynski

Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors (Journal Article)

Nano Energy, 26 , pp. 677–691, 2016, ISSN: 22112855.

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Wojciech Kolodziejczyk, Supratik Kar, Glake A. Hill, Jerzy Leszczynski

A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies (Journal Article)

Structural Chemistry, 27 (4), pp. 1291–1302, 2016, ISSN: 1040-0400.

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Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinović, Jovana B. Veselinović, Danuta Leszczynska, Jerzy Leszczynski

Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna (Journal Article)

Environmental Toxicology and Chemistry, 2016, ISSN: 07307268.

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Supratik Kar, Rudra Narayan Das, Kunal Roy, Jerzy Leszczynski

Can Toxicity for Different Species be Correlated? (Journal Article)

International Journal of Quantitative Structure-Property Relationships, 1 (2), pp. 23–51, 2016, ISSN: 2379-7487.

(Abstract | Links | BibTeX | Tags: Extrapolation, i-QSTR, Interspecies Correlation, Mode of Action, QSAR, REACH, Toxicity, US EPA)

Hayriye Yilmaz, Lucky Ahmed, Bakhtiyor Rasulev, Jerzy Leszczynski

Application of ligand- and receptor-based approaches for prediction of the HIV-RT inhibitory activity of fullerene derivatives (Journal Article)

Journal of Nanoparticle Research, 18 (5), pp. 123, 2016, ISSN: 1388-0764.

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Anastasiia Golius, Leonid Gorb, Andrea Michalkova Scott, Frances C. Hill, Manoj Shukla, A. Benjamin Goins, David R. Johnson, Jerzy Leszczynski

Experimental and computational study of membrane affinity for selected energetic compounds (Journal Article)

Chemosphere, 148 , pp. 322–327, 2016, ISSN: 00456535.

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Supratik Kar, Agnieszka Gajewicz, Kunal Roy, Jerzy Leszczynski, Tomasz Puzyn

Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR (Journal Article)

Ecotoxicology and Environmental Safety, 126 , pp. 238–244, 2016, ISSN: 01476513.

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Sedat Karabulut, Devran Uysal, Jerzy Leszczynski

A new hybrid (experimental–theoretical) quantitative method for detection of relative anomer concentrations in water (Journal Article)

Structural Chemistry, 27 (2), pp. 449–455, 2016, ISSN: 1040-0400.

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Liudmyla K. Sviatenko, Leonid Gorb, Manoj K. Shukla, Jennifer M. Seiter, Danuta Leszczynska, Jerzy Leszczynski

Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study (Journal Article)

Chemosphere, 148 , pp. 294–299, 2016, ISSN: 00456535.

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Natalia Sizochenko, Victor Kuz'min, Liudmila Ognichenko, Jerzy Leszczynski

Introduction of simplex-informational descriptors for QSPR analysis of fullerene derivatives (Journal Article)

Journal of Mathematical Chemistry, 54 (3), pp. 698–706, 2016, ISSN: 0259-9791.

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Jing Wang, Jiande Gu, Md. Hossain, Jerzy Leszczynski

Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor (Journal Article)

Crystals, 6 (3), pp. 31, 2016, ISSN: 2073-4352.

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Marquita Watkins, Natalia Sizochenko, Bakhtiyor Rasulev, Jerzy Leszczynski

Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach (Journal Article)

Journal of Molecular Modeling, 22 (3), pp. 55, 2016, ISSN: 1610-2940.

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G. M. Kuramshina, O. A. Vakula, N. I. Vakula, A. G. Majouga, V. M. Senyavin, Leonid G. Gorb, Jerzy Leszczynski

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 (Journal Article)

Structural Chemistry, 27 (1), pp. 209–219, 2016, ISSN: 1040-0400.

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Oleg V. Tinkov, Luidmila N. Ognichenko, Victor E. Kuz'min, Leonid G. Gorb, Anna P. Kosinskaya, Nail N. Muratov, Eugene N. Muratov, Frances C. Hill, Jerzy Leszczynski

Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity (Journal Article)

Structural Chemistry, 27 (1), pp. 191–198, 2016, ISSN: 1040-0400.

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Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinović, Jovana B. Veselinović, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski

Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions (Journal Article)

Ecotoxicology and Environmental Safety, 124 , pp. 32–36, 2016, ISSN: 01476513.

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215 entries « 2 of 15 »