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Positional embeddings and zero-shot learning using BERT for molecular-property prediction
Published 2025-02-01“…SMILES data represent complex relationships among atoms or elements, rendering them critical for various learning tasks within the field of cheminformatics. …”
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1523
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1524
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1525
Heavy metals contamination in geothermal medicinal plant extract; Chromolaena odorata Linn
Published 2023-10-01“…The heavy metal contents of each extract were determined using priorly validated atomic absorption spectrometry and graphite furnace atomic absorption spectrometry. …”
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1526
The Impact of Carbon on Electronic Structure of N-Doped ZnO Films: Scanning Photoelectron Microscopy Study and DFT Calculations
Published 2024-12-01“…A Scanning Photoelectron Microscopy (SPEM) experiment has been applied to ZnO:N films deposited by Atomic Layer Deposition (ALD) under O-rich conditions and post-growth annealed in oxygen at 800 °C. …”
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1527
3D Crystal Construction by Single‐Crystal 2D Material Supercell Multiplying
Published 2025-01-01“…This method paves the way for the bottom‐up construction of macroscopic artificial 3D crystals with atomic plane precision, enabling tailored optical, electrical, and thermal properties and advancing the development of novel artificial materials and high‐performance applications.…”
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1528
First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications
Published 2025-01-01“…The orbital nature of Ba, Ra, Ti, and O atoms was analyzed through density of state and projected density of state analyses for pure BaTiO _3 , RaTiO _3 , and Ra-doped BaTiO _3 (x = 0.25, 0.50, 0.75). …”
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1529
On Analytical Solution of a Plasma Flow over a Moving Plate under the Effect of an Applied Magnetic Field
Published 2020-01-01“…The effects of an external magnetic field on the electrons collected with each other, with positive ions, and with neutral atoms in the plasma fluid are studied. The BGK type of the Boltzmann kinetic equation is used to study the gas dynamics various regimes with Maxwellian velocity distribution functions. …”
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1530
Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7
Published 2024-12-01“…To this end, we prepared TiNb2O7 samples with different charge/discharge properties and generated atomic configurations that simultaneously reproduce both total scattering and Bragg profile data. …”
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1531
Elastic Properties and the Band Gap of AlNxP1-x Semiconductor Alloy: A Comparative Study of Various Ab Initio Approaches
Published 2016-01-01“…Both of these methods are applied to two different approaches of alloy simulation, a supercell of 16 and 32 atoms (for zinc-blende and wurtzite structures, resp.) and the alchemical mixing (AM) method, where the pseudopotentials are mixed in an appropriate way to form an alloy. …”
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1532
Development of a Cloud-Point Extraction Method for Cobalt Determination in Natural Water Samples
Published 2013-01-01“…Dilution of the surfactant-rich phase with acidified ethanol was performed after phase separation, and the cobalt content was measured by flame atomic absorption spectrometry. The main factors affecting CPE procedure, such as pH, concentration of ligand, amount of Triton X-114, equilibrium temperature, and incubation time were investigated and optimized. …”
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1533
Optical and Morphological Studies of Thermally Evaporated PTCDI-C8 Thin Films for Organic Solar Cell Applications
Published 2013-01-01“…X-ray reflectivity (XRR) and atomic force microscopy (AFM) were employed to determine the morphology and structure as well as the thickness and roughness of the PTCDI-C8 thin films. …”
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1534
Half-Metallic Ferromagnetism in Chalcopyrite (AlGaMn)P2 Alloys
Published 2015-01-01“…The states of host Al, Ga, or P atoms at the Fermi level are mainly a P-3p character, which mediates a strong interaction between the Mn-3d and P-3p states.…”
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1535
Modification of surface layers by high energy treatment
Published 2019-08-01“…The nature of heating, which is determined by the rate of change of temperature, temperature gradients, the time to reach the temperatures of structural and phase transitions, is different depending on the properties of the material being processed and the processing conditions.When modifying the surface layers by high-energy processing by changing the power and time of exposure to laser radiation, you can get a wide range of structural states of the treated surface areas of the material.It is shown that the shape of TVP diagrams and cooling curves of precision alloys on the surface of a two-layer metal system after heating them with laser radiation are determined by the competition of two processes acting in opposite directions: an increase in the driving force of the crystallization process with an increase in supercooling and a decrease in the surface of atoms.The method of surface modification by moving laser radiation allows to obtain amorphous functional layers of precision alloys on the surface of metal products.…”
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1536
Microwave-Assisted Synthesis of Chitosan/Polyvinyl Alcohol Silver Nanoparticles Gel for Wound Dressing Applications
Published 2016-01-01“…The release of silver ions was determined by atomic absorption spectrometry. The antimicrobial properties of CPA gels against P. aeruginosa and S. aureus were investigated using agar diffusion method. …”
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1537
Spray Drying of Honey: The Effect of Drying Agents on Powder Properties
Published 2015-06-01“…Spray drying of multifloral honey with the addition of maltodextrin and gum Arabic was carried out at inlet air temperature of 180°C, feed rate of 1 mL/s and rotational speed of a disc atomizer of 39,000 rpm. The properties of obtained powders were quantified in terms of moisture content, bulk density, Hausner ratio, apparent density, hygroscopicity and wettability. …”
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1538
Heterodyne analysis of high-order partial waves in attosecond photoionization of helium
Published 2025-01-01“…Abstract Partial wave analysis is key to interpretation of the photoionization of atoms and molecules on the attosecond timescale. …”
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1539
The importance of the general system theory for the modern world
Published 2019-01-01“…The paper explains how diffusion and fragmentation across scientific disciplines created needs within the science that further motivated action to create metatheory that would resolve this fragmentation and atomization through a unique - umbrella approach. The paper then gives an insight into the context of development of General Systems Theory, after which its basic premise and characteristics are presented. …”
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1540
Studying the Properties of RF-Sputtered Nanocrystalline Tin-Doped Indium Oxide
Published 2011-01-01“…The structure, morphology, optical and electrical properties of the thin films are investigated using X-ray diffraction (XRD), field emission scanning electron microscope (FESEM), atomic force microscope (AFM), UV-Vis spectrophotometer, and four-point probe measurement. …”
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