Books & Articles

252 entries « 2 of 17 »

2018

Andrey Toropov, Natalia Sizochenko, Alla Toropova, Jerzy Leszczynski

Towards the Development of Global Nano-Quantitative Structure–Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles (Journal Article)

Nanomaterials, 8 (4), pp. 243, 2018, ISSN: 2079-4991.

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Karina Kapusta, Natalia Sizochenko, Sedat Karabulut, Sergiy Okovytyy, Eugene Voronkov, Jerzy Leszczynski

QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors (Journal Article)

Journal of Molecular Modeling, 24 (3), pp. 59, 2018, ISSN: 1610-2940.

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Mehedi H. Khan, Danuta Leszczynska, D. Majumdar, Szczepan Roszak, Jerzy Leszczynski

Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies (Journal Article)

ACS Omega, 3 (3), pp. 2773–2785, 2018, ISSN: 2470-1343.

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V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko, N.R. Medukh, Jerzy Leszczynski, Leonid Gorb

Electronic, thermodynamics and mechanical properties of LaB 6 from first-principles (Journal Article)

Physica B: Condensed Matter, 531 , pp. 216–222, 2018, ISSN: 09214526.

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Jiande Gu, Jing Wang, Jerzy Leszczynski

Structure and Energetics of (111) Surface of $gamma$-Al 2 O 3 : Insights from DFT Including Periodic Boundary Approach (Journal Article)

ACS Omega, 3 (2), pp. 1881–1888, 2018, ISSN: 2470-1343.

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Natalia Sizochenko, Alicja Mikolajczyk, Karolina Jagiello, Tomasz Puzyn, Jerzy Leszczynski, Bakhtiyor Rasulev

How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach (Journal Article)

Nanoscale, 10 (2), pp. 582–591, 2018, ISSN: 2040-3364.

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Natalia Sizochenko, Alicja Mikolajczyk, Jerzy Leszczynski, Tomasz Puzyn

Chapter: In Silico Methods for Nanotoxicity Evaluation: Opportunities and Challenges (Book Chapter)

Kumar, Vineet; Dasgupta, Nandita; Ranjan, Shivendu (Ed.): Nanotoxicology: Toxicity Evaluation, Risk Assessment and Management, pp. 527–557, CRC Press Taylor & Francis Group, 2018, ISBN: 9781498799416.

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Anastasiia Golius, Leonid Gorb, Olexander Isayev, Jerzy Leszczynski

Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations (Journal Article)

Journal of Biomolecular Structure and Dynamics, pp. 1–9, 2018, ISSN: 0739-1102.

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Pabitra Narayan Samanta, Jerzy Leszczynski

High-temperature thermoelectric transport behavior of the Al/$gamma$-Al 2 O 3 interface: impact of electron and phonon scattering at nanoscale metal–ceramic contacts (Journal Article)

Physical Chemistry Chemical Physics, 20 (21), pp. 14513–14524, 2018, ISSN: 1463-9076.

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Supratik Kar, Kunal Roy, Jerzy Leszczynski

Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach (Book Chapter)

Nicolotti, Orazio (Ed.): Computational Toxicology: Methods and Protocols, Methods in Molecular Biology, 1800 , pp. 395–443, 2018.

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Supratik Kar, Kunal Roy, Jerzy Leszczynski

Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling (Book Chapter)

Nicolotti, Orazio (Ed.): Toxicology: Methods and Protocols, Methods in Molecular Biology, 1800 , pp. 141–169, Springer Nature , 2018.

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2017

Kar, Supratik, Roy, Juganta K., Leszczynski, Jerzy

In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future (Journal Article)

npj Computational Materials, 3 (1), pp. 22, 2017, ISSN: 2057-3960.

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Maryam Emami Khansari, Ali Mirchi, Avijit Pramanik, Corey R. Johnson, Jerzy Leszczynski, Md. Alamgir Hossain

Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding (Journal Article)

Scientific Reports, 7 (1), pp. 6032, 2017, ISSN: 2045-2322.

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Kar, Supratik, Sepúlveda, Maria S., Roy, Kunal, Leszczynski, Jerzy

Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling (Journal Article)

Chemosphere, 184 , pp. 514–523, 2017, ISSN: 00456535.

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Tetiana Zubatiuk, Baharak Sajjadi, Glake Hill, Danuta Leszczynska, Wei-Yin Chen, Jerzy Leszczynski

Modeling radical edge-site reactions of biochar in CO2/water solution under ultrasonic treatment (Journal Article)

Chemical Physics Letters , 689 , pp. 48-55, 2017.

(Abstract | Links | BibTeX | Tags: Antanthrene, Biochar, Carbon dioxide radical anion, CO2 capture, Density function theory, Electron transfer, Hydroxide radical, Radical addition)

252 entries « 2 of 17 »