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. (Links | BibTeX | Tags: ) @article{Toropov2018,
title = {Towards the Development of Global Nano-Quantitative Structure{\textendash}Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles},
author = { Andrey Toropov and Natalia Sizochenko and Alla Toropova and Jerzy Leszczynski},
url = {http://www.mdpi.com/2079-4991/8/4/243},
doi = {10.3390/nano8040243},
issn = {2079-4991},
year = {2018},
date = {2018-04-01},
journal = {Nanomaterials},
volume = {8},
number = {4},
pages = {243},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Links | BibTeX | Tags: ) @article{Kapusta2018,
title = {QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors},
author = { Karina Kapusta and Natalia Sizochenko and Sedat Karabulut and Sergiy Okovytyy and Eugene Voronkov and Jerzy Leszczynski},
url = {http://link.springer.com/10.1007/s00894-018-3593-z},
doi = {10.1007/s00894-018-3593-z},
issn = {1610-2940},
year = {2018},
date = {2018-03-01},
journal = {Journal of Molecular Modeling},
volume = {24},
number = {3},
pages = {59},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Links | BibTeX | Tags: ) @article{Khan2018,
title = {Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies},
author = { Mehedi H. Khan and Danuta Leszczynska and D. Majumdar and Szczepan Roszak and Jerzy Leszczynski},
url = {http://pubs.acs.org/doi/10.1021/acsomega.7b01912},
doi = {10.1021/acsomega.7b01912},
issn = {2470-1343},
year = {2018},
date = {2018-03-01},
journal = {ACS Omega},
volume = {3},
number = {3},
pages = {2773--2785},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Links | BibTeX | Tags: ) @article{Ivashchenko2018,
title = {Electronic, thermodynamics and mechanical properties of LaB 6 from first-principles},
author = { V.I. Ivashchenko and P.E.A. Turchi and V.I. Shevchenko and N.R. Medukh and Jerzy Leszczynski and Leonid Gorb},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0921452617310372},
doi = {10.1016/j.physb.2017.12.044},
issn = {09214526},
year = {2018},
date = {2018-02-01},
journal = {Physica B: Condensed Matter},
volume = {531},
pages = {216--222},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Links | BibTeX | Tags: ) @article{Gu2018,
title = {Structure and Energetics of (111) Surface of $gamma$-Al 2 O 3 : Insights from DFT Including Periodic Boundary Approach},
author = { Jiande Gu and Jing Wang and Jerzy Leszczynski},
url = {http://pubs.acs.org/doi/10.1021/acsomega.7b01921},
doi = {10.1021/acsomega.7b01921},
issn = {2470-1343},
year = {2018},
date = {2018-02-01},
journal = {ACS Omega},
volume = {3},
number = {2},
pages = {1881--1888},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Abstract | Links | BibTeX | Tags: ) @article{Sizochenko2018,
title = {How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach},
author = { Natalia Sizochenko and Alicja Mikolajczyk and Karolina Jagiello and Tomasz Puzyn and Jerzy Leszczynski and Bakhtiyor Rasulev},
url = {http://xlink.rsc.org/?DOI=C7NR05618D},
doi = {10.1039/C7NR05618D},
issn = {2040-3364},
year = {2018},
date = {2018-01-01},
journal = {Nanoscale},
volume = {10},
number = {2},
pages = {582--591},
abstract = {Identification of hidden patterns for nanoparticle toxicity against different species could be used for the safe-by-design approach.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Identification of hidden patterns for nanoparticle toxicity against different species could be used for the safe-by-design approach. |
| 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. (BibTeX | Tags: ) @inbook{Sizochenko2018a,
title = {Chapter: In Silico Methods for Nanotoxicity Evaluation: Opportunities and Challenges},
author = { Natalia Sizochenko and Alicja Mikolajczyk and Jerzy Leszczynski and Tomasz Puzyn},
editor = {Vineet Kumar and Dasgupta, Nandita and Ranjan, Shivendu},
isbn = {9781498799416},
year = {2018},
date = {2018-01-01},
booktitle = {Nanotoxicology: Toxicity Evaluation, Risk Assessment and Management},
pages = {527--557},
publisher = {CRC Press Taylor & Francis Group},
keywords = {},
pubstate = {published},
tppubtype = {inbook}
}
|
| 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. (Links | BibTeX | Tags: ) @article{Golius2018,
title = {Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations},
author = { Anastasiia Golius and Leonid Gorb and Olexander Isayev and Jerzy Leszczynski},
url = {https://www.tandfonline.com/doi/full/10.1080/07391102.2018.1424037},
doi = {10.1080/07391102.2018.1424037},
issn = {0739-1102},
year = {2018},
date = {2018-01-01},
journal = {Journal of Biomolecular Structure and Dynamics},
pages = {1--9},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Abstract | Links | BibTeX | Tags: ) @article{Samanta2018,
title = {High-temperature thermoelectric transport behavior of the Al/$gamma$-Al 2 O 3 interface: impact of electron and phonon scattering at nanoscale metal{\textendash}ceramic contacts},
author = { Pabitra Narayan Samanta and Jerzy Leszczynski},
url = {http://xlink.rsc.org/?DOI=C8CP01374H},
doi = {10.1039/C8CP01374H},
issn = {1463-9076},
year = {2018},
date = {2018-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {20},
number = {21},
pages = {14513--14524},
abstract = {Thermoelectric transport properties of the Al/$gamma$-Al 2 O 3 interface have been assessed from the ballistic electron and phonon transmission at the nanoscale contacts.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Thermoelectric transport properties of the Al/$gamma$-Al 2 O 3 interface have been assessed from the ballistic electron and phonon transmission at the nanoscale contacts. |
| 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. (Links | BibTeX | Tags: ) @inbook{Kar2018a,
title = {Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach},
author = { Supratik Kar and Kunal Roy and Jerzy Leszczynski},
editor = {Orazio Nicolotti },
url = {http://link.springer.com/10.1007/978-1-4939-7899-1_6 http://link.springer.com/10.1007/978-1-4939-7899-1_19},
doi = {10.1007/978-1-4939-7899-1_19},
year = {2018},
date = {2018-01-01},
booktitle = {Computational Toxicology: Methods and Protocols, Methods in Molecular Biology},
volume = {1800},
pages = {395--443},
keywords = {},
pubstate = {published},
tppubtype = {inbook}
}
|
| 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. (Links | BibTeX | Tags: ) @inbook{Kar2018b,
title = {Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling},
author = { Supratik Kar and Kunal Roy and Jerzy Leszczynski},
editor = {Orazio Nicolotti},
url = {http://link.springer.com/10.1007/978-1-4939-7899-1_6},
doi = {10.1007/978-1-4939-7899-1_6},
year = {2018},
date = {2018-01-01},
booktitle = {Toxicology: Methods and Protocols, Methods in Molecular Biology},
volume = {1800},
pages = {141--169},
publisher = {Springer Nature },
keywords = {},
pubstate = {published},
tppubtype = {inbook}
}
|
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. (Links | BibTeX | Tags: ) @article{Kar2017b,
title = {In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future},
author = {Kar, Supratik and Roy, Juganta K. and Leszczynski, Jerzy},
url = {http://www.nature.com/articles/s41524-017-0025-z},
doi = {10.1038/s41524-017-0025-z},
issn = {2057-3960},
year = {2017},
date = {2017-12-01},
journal = {npj Computational Materials},
volume = {3},
number = {1},
pages = {22},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Links | BibTeX | Tags: ) @article{EmamiKhansari2017,
title = {Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding},
author = { Maryam Emami Khansari and Ali Mirchi and Avijit Pramanik and Corey R. Johnson and Jerzy Leszczynski and Md. Alamgir Hossain},
url = {http://www.nature.com/articles/s41598-017-05831-x},
doi = {10.1038/s41598-017-05831-x},
issn = {2045-2322},
year = {2017},
date = {2017-12-01},
journal = {Scientific Reports},
volume = {7},
number = {1},
pages = {6032},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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. (Links | BibTeX | Tags: ) @article{Kar2017a,
title = {Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling},
author = {Kar, Supratik and Sep\'{u}lveda, Maria S. and Roy, Kunal and Leszczynski, Jerzy},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0045653517309268},
doi = {10.1016/j.chemosphere.2017.06.024},
issn = {00456535},
year = {2017},
date = {2017-10-01},
journal = {Chemosphere},
volume = {184},
pages = {514--523},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| 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) @article{etianaZubatiuk2017,
title = {Modeling radical edge-site reactions of biochar in CO2/water solution under ultrasonic treatment},
author = {Tetiana Zubatiuk, Baharak Sajjadi, Glake Hill, Danuta Leszczynska, Wei-Yin Chen, Jerzy Leszczynski},
url = {http://www.sciencedirect.com/science/article/pii/S0009261417309089?via%3Dihub},
doi = {10.1016/j.cplett.2017.09.058},
year = {2017},
date = {2017-09-28},
journal = {Chemical Physics Letters },
volume = {689},
pages = {48-55},
abstract = {We report results of theoretical evaluation of the mechanisms of possible radical reactions on the edge site of biochar with CO2, OH, and H radicals in irradiated aqueous solution. The computational studies were performed for model polyaromatic systems. Obtained mechanisms reflect one of the routes of the oxygen loss accompanied by the increase of hydrogen content, as observed in a photochemical experiment. The reaction of CO2 radical with the edge site of biochar mainly leads to reduced rather than oxidized products. The mechanism of CO2 capturing is mapped by different routes of one-electron reduction and radical addition to the aromatic ring.},
keywords = {Antanthrene, Biochar, Carbon dioxide radical anion, CO2 capture, Density function theory, Electron transfer, Hydroxide radical, Radical addition},
pubstate = {published},
tppubtype = {article}
}
We report results of theoretical evaluation of the mechanisms of possible radical reactions on the edge site of biochar with CO2, OH, and H radicals in irradiated aqueous solution. The computational studies were performed for model polyaromatic systems. Obtained mechanisms reflect one of the routes of the oxygen loss accompanied by the increase of hydrogen content, as observed in a photochemical experiment. The reaction of CO2 radical with the edge site of biochar mainly leads to reduced rather than oxidized products. The mechanism of CO2 capturing is mapped by different routes of one-electron reduction and radical addition to the aromatic ring. |
