Books & Articles

245 entries « 2 of 17 »

2018

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)

Gorb Leonid, Zubatiuk Tatiana, Zubatyuk Roman, Hovorun Dmytro, Leszczynski Jerzy

d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics (Journal Article)

Journal of Molecular Modeling, 23 (10), pp. 289, 2017, ISSN: 1610-2940.

(Abstract | Links | BibTeX | Tags: DNA geometrical and energetic characteristics, DNA mini helixes, Geometrical counterpoise type correction)

Vargaljuk, Viktor, Okovytyy, Sergiy, Polonskyy, Volodymyr, Kramska, Olga, Shchukin, Anatoly, Leszczynski, Jerzy

Copper Crystallization from Aqueous Solution: Initiation and Evolution of the Polynuclear Clusters (Journal Article)

Journal of Cluster Science, 28 (5), pp. 2517–2528, 2017, ISSN: 1040-7278.

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

An Ideal C 3 -Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by m -Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors (Journal Article)

ACS Omega, 2 (9), pp. 5840–5849, 2017, ISSN: 2470-1343.

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Jagiello, Karolina, Sosnowska, Anita, Kar, Supratik, Demkowicz, Sebastian, Daśko, Mateusz, Leszczynski, Jerzy, Rachon, Janusz, Puzyn, Tomasz

Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS (Journal Article)

Structural Chemistry, 28 (4), pp. 1017–1032, 2017, ISSN: 1040-0400.

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Gooch, Aminah, Sizochenko, Natalia, Rasulev, Bakhtiyor, Gorb, Leonid, Leszczynski, Jerzy

In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study (Journal Article)

Environmental Toxicology and Chemistry, 36 (8), pp. 2227–2233, 2017, ISSN: 07307268.

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Nhat, Pham Vu, Si, Nguyen Thanh, Leszczynski, Jerzy, Nguyen, Minh Tho

Another look at structure of gold clusters Au n from perspective of phenomenological shell model (Journal Article)

Chemical Physics, 493 , pp. 140–148, 2017, ISSN: 03010104.

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Kirilchuk, Andrey A., Rozhenko, Alexander B., Leszczynski, Jerzy

On structure and stability of pyrimidine ylidenes and their homologues (Journal Article)

Computational and Theoretical Chemistry, 1103 , pp. 83–91, 2017, ISSN: 2210271X.

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245 entries « 2 of 17 »