Search Results - "LESZCZYNSKI, J"

Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors by Turabekova, M, Rasulev, B, Theodore, M, Jackman, J, Leszczynska, D, Leszczynski, J

“…Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes…”
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CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats by Toropova, A. P., Toropov, A. A., Benfenati, E., Gini, G., Leszczynska, D., Leszczynski, J.

“…For six random splits, one‐variable models of rat toxicity (minus decimal logarithm of the 50% lethal dose [pLD50], oral exposure) have been calculated with…”
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Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study by Kumar, V., Kar, S., De, P., Roy, K., Leszczynski, J.

“…The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) outbreak is posing a serious public health threat worldwide in the form of COVD-19. Herein, we…”
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Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water by Michalkova, A, Robinson, T L, Leszczynski, J

“…This computational study performed using the density functional theory shows that hydrated and non-hydrated tetrahedral and octahedral kaolinite mineral…”
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Modeling the transition between stable and unstable operation while emptying a silo by Leszczynski, J. S., Blaszczyk, T.

“…In this paper we have examined the stable and unstable states of the operation during the emptying of the silo. Here the state of stable operation of the silo…”
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Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study by Michalkova, A, Gorb, L, Hill, F, Leszczynski, J

“…This study presents new insight into the prediction of partitioning of organic compounds between a carbon surface (soot) and water, and it also sheds light on…”
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Numerical solution of fractional oscillator equation by Blaszczyk, T., Ciesielski, M., Klimek, M., Leszczynski, J.

“…We focus on a numerical scheme applied for a fractional oscillator equation in a finite time interval. This type of equation includes a complex form of left-…”
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First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites by Ivashchenko, V.I., Veprek, S., Argon, A.S., Turchi, P.E.A., Gorb, L., Hill, F., Leszczynski, J.

“…TiN/SiNx heterostructures with one monolayer of the interfacial SiNx have been investigated in the framework of first-principles molecular dynamics…”
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Thermoelectric properties and electronic structure of CoSb3 doped with Se and Te by WOJCIECHOWSKI, K. T, TOBOŁA, J, LESZCZYNSKI, J

“…This work presents structural and electron transport properties of Se- and Te-doped CoSb, skutterudites in relation to results of electronic structure…”
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COMBINED EXPERIMENTAL AND COMPUTATIONAL APPROACH TO THE STRUCTURE OF A NEW NICKEL(II) COMPLEX WITH TRIDENTATE SCHIFF BASE LIGAND by Thakurta, S., Maiti, M., Butcher, R. J., Wang, J., Leszczynski, J.

“…A combined experimental and theoretical study on a new complex [NiL(NCS)], derived from the Schiff base ligand HL,…”
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A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds by Gooch, A., Sizochenko, N., Sviatenko, L., Gorb, L., Leszczynski, J.

“…Nitroaromatic compounds and the products of their degradation are toxic to bacteria, cells and animals. Various studies have been carried out to better…”
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Estimation of Thermoelectric Generator Performance by Finite Element Modeling by Ziolkowski, P., Poinas, P., Leszczynski, J., Karpinski, G., Müller, E.

“…Prediction of thermoelectric performance parameters by numerical methods is an inherent part of thermoelectric generator (TEG) development and allows for time-…”
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Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes by Reis, H, Rasulev, B, Papadopoulos, M G, Leszczynski, J

“…Fullerene and its derivatives are currently one of the most intensively investigated species in the area of nanomedicine and nanochemistry. Various unique…”
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Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical by Toropov, A. A., Toropova, A. P., Rasulev, B. F., Benfenati, E., Gini, G., Leszczynska, D., Leszczynski, J.

“…The rate constants (KOH) of reactions between 78 organic aromatic pollutants and hydroxyl radical were examined. Simplified molecular input line entry system…”
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Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties by Kapusta, K., Voronkov, E., Okovytyy, S., Korobov, V., Leszczynski, J.

“…The new approach for the determination of orbital exponents and contracted coefficients for STO-3G family basis sets has been proposed. Calculations of the…”
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Hydrogen-Peroxide-Enhanced Nonthermal Plasma Effluent for Biomedical Applications by Golkowski, M., Golkowski, C., Leszczynski, J., Plimpton, S. R., Maslowski, P., Foltynowicz, A., Jun Ye, McCollister, B.

“…A novel nonthermal plasma dielectric-barrier discharge (DBD) system for decontamination, sterilization, and medical applications has been developed. The…”
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Intriguing relations of interaction energy components in stacked nucleic acids by Langner, Karol M, Sokalski, W Andrzej, Leszczynski, J

“…Major components of the interaction energy that define several approximate levels starting from second order Möller-Plesset theory were studied for 58 stacked…”
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First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures by Ivashchenko, V.I., Veprek, S., Turchi, P.E.A., Shevchenko, V.I., Leszczynski, J., Gorb, L., Hill, F.

“…First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN…”
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In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation by Sviatenko, L K, Gorb, L, Leszczynska, D, Okovytyy, S I, Shukla, M K, Leszczynski, J

“…Alkaline hydrolysis of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), as one of the most promising methods for nitrocompound remediation, was investigated…”
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Predictions of Gibbs Free Energies for the Adsorption of Polyaromatic and Nitroaromatic Environmental Contaminants on Carbonaceous Materials: Efficient Computational Approach by Scott, A. M, Gorb, L, Mobley, E. A, Hill, F. C, Leszczynski, J

“…The adsorption of benzene, polycyclic aromatic hydrocarbons (PAHs), and nitroaromatic compounds (NACs) on the carbonaceous surfaces from the gas phase and…”
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