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Search for "density" in Full Text gives 1670 result(s) in Beilstein Journal of Nanotechnology. Showing first 200.

Water in nanoporous hexagonal boron nitride nanosheets: a first-principles study

  • Juliana A. Gonçalves,
  • Ronaldo J. C. Batista and
  • Marcia C. Barbosa

Beilstein J. Nanotechnol. 2025, 16, 510–519, doi:10.3762/bjnano.16.39

Graphical Abstract
  • on the density functional theory (DFT) as implemented in the SIESTA [28] code. For the calculations we have used the generalized gradient approximation (GGA), proposed by Perdew, Burke, and Ernzerhof (PBE) [29] as exchange–correlation functional. For the studies of water adsorption, we also use the
  • BH van der Waals functional [30]. We make use of norm-conserving Troullier–Martins [31] pseudopotentials in the Kleinman–Bylander [32] factorized form. Also, we have used as basis set the standard double-ζ plus polarizations orbitals (DZP). The basis functions and the electron density were projected
  • strong affinity between the rhombic pore and the water molecule. Notably, this affinity is much higher than that observed in triangular pores, as we will discuss. Figure 5 illustrates the density of states (DOS) for an isolated water molecule and the DOS of a system comprising a water molecule
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Published 11 Apr 2025

N2+-implantation-induced tailoring of structural, morphological, optical, and electrical characteristics of sputtered molybdenum thin films

  • Usha Rani,
  • Kafi Devi,
  • Divya Gupta and
  • Sanjeev Aggarwal

Beilstein J. Nanotechnol. 2025, 16, 495–509, doi:10.3762/bjnano.16.38

Graphical Abstract
  • implanted with 1 × 1017 N2+·cm−2 at 30 keV using a current density of 4 µA·cm−2. Surface morphology and structural, optical, and electrical properties of the as-deposited and implanted Mo thin films have been systematically investigated. The crystallinity of Mo thin films is enhanced with increasing
  • . Some films with different thicknesses were implanted with 1 × 1017 N2+·cm−2 at 30 keV using a current density of 4 µA·cm−2. This study illustrates the effects of nitrogen ion implantation and film thickness on the structural, optical, and electrical properties of thin molybdenum films. Experimental In
  • thicknesses were implanted with 1 × 1017 N2+·cm−2 at 30 keV using a current density of 4 µA·cm−2. The structural properties of the deposited Mo thin films were investigated using a GXRD Bruker AXS GmbH D8 Advance X-ray diffractometer in grazing incidence geometry, employing Cu Kα radiation with a wavelength
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Published 01 Apr 2025

Performance optimization of a microwave-coupled plasma-based ultralow-energy ECR ion source for silicon nanostructuring

  • Joy Mukherjee,
  • Safiul Alam Mollick,
  • Tanmoy Basu and
  • Tapobrata Som

Beilstein J. Nanotechnol. 2025, 16, 484–494, doi:10.3762/bjnano.16.37

Graphical Abstract
  • density of plasma) with lower maintenance. To address this challenge, ECR-based ion sources were developed [24][25]. ECR ion sources are one of the most preferred ion sources for the easy production of ions with different energies and charge states. Since the discharge is maintained in the quartz cup via
  • a strong electric field generated in the cavity, the ECR-based ion sources equipped with microwave cavities neither contain any filament nor any type of electrode [26]. The high plasma density within a quartz cup is confined by solenoid magnets surrounding it, creating a multi-cusp magnetic field
  • for sustaining the plasma. The ion source’s compact design is user-friendly and capable of producing a high beam current density using single- or multigrid extraction systems [27][28]. The extracted beam current is influenced by magnetron power, gas pressure, and extraction voltage. Furthermore, the
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Published 31 Mar 2025

Impact of adsorbate–substrate interaction on nanostructured thin films growth during low-pressure condensation

  • Alina V. Dvornichenko,
  • Vasyl O. Kharchenko and
  • Dmitrii O. Kharchenko

Beilstein J. Nanotechnol. 2025, 16, 473–483, doi:10.3762/bjnano.16.36

Graphical Abstract
  • on the substrate–adsorbate interaction strength δ at different adsorption rates α and adsorbate–adsorbate interaction strengths ε are shown in Figure 1. It follows that an increase in the interaction strength δ from zero results in first-order transitions from a low-density state towards a high
  • -density state at δ = δc1 (see solid curve in Figure 1. A decrease in δ leads to the reverse transition at δ = δc2. By comparing curves in Figure 1, one finds that an increase in either adsorption rate α or adatom interaction strength ε induces these transitions. The critical values δc1,c2 depend on both α
  • adsorbate–substrate interactions results in first-order transitions from a low-density state toward a high-density state. It is found that at extremely low pressures of the gaseous phase, these interactions induce self-organization processes of adatoms leading to the formation of separated adsorbate islands
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Published 28 Mar 2025

Synthetic-polymer-assisted antisense oligonucleotide delivery: targeted approaches for precision disease treatment

  • Ana Cubillo Alvarez,
  • Dylan Maguire and
  • Ruairí P. Brannigan

Beilstein J. Nanotechnol. 2025, 16, 435–463, doi:10.3762/bjnano.16.34

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  • (e.g., generations 5 and 6) significantly improved the delivery efficiency of ASOs into HeLa cells, as evidenced by increased luciferase activity in a splicing correction assay. This was attributed to the higher charge density and molecular size of the higher-generation DPLs, which facilitated more
  • ][106], architecture [107][108], degree of amine/phosphate complexation [109], and surface charge density of the polymers [110] strongly affect the transfection efficiency and toxicity of these cationic platforms. In this section of the review, we discuss the progress and challenges associated with the
  • G4) with low and high surface charge density, that is, open shell and dense shell, respectively [133]. In addition, reduced systemic cytotoxicity was achieved through partial modification of PPI G4 with oligosaccharides such as maltose (Mal) and maltotriose (Mal-III), while maintaining optimal
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Published 27 Mar 2025

Quantification of lead through rod-shaped silver-doped zinc oxide nanoparticles using an electrochemical approach

  • Ravinder Lamba,
  • Gaurav Bhanjana,
  • Neeraj Dilbaghi,
  • Vivek Gupta and
  • Sandeep Kumar

Beilstein J. Nanotechnol. 2025, 16, 422–434, doi:10.3762/bjnano.16.33

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  • response, and have a vast range of uses. Zinc oxide shows excellent features, such as nanoscale particles, highly crystalline nature, tunable shape, size and density, and a high aspect ratio. In summary, ZnO nanoparticles offer a versatile platform for technological advancements across fields such as
  • calculate the average crystallite size of the Ag@ZnO NRs: where λ = 1.54 Å (wavelength of the Kα radiation of Cu), β = full width at half maximum, and θ = peak position. The average crystal size of Ag@ZnO NRs is found to be approximately 28 nm. The dislocation density (δ) of the crystalline material
  • corresponds to the Zn 2p1/2 and the 1019.2 eV peak corresponds to Zn 2p3/2. The peak location was marginally changed toward lower binding energy values with the addition of Ag. The peak shift observed was a consequence of the increase in electron density in the host matrix which is caused by the doping of Ag
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Published 26 Mar 2025

Size control of nanoparticles synthesized by pulsed laser ablation in liquids using donut-shaped beams

  • Abdel Rahman Altakroury,
  • Oleksandr Gatsa,
  • Farbod Riahi,
  • Zongwen Fu,
  • Miroslava Flimelová,
  • Andrei Samokhvalov,
  • Stephan Barcikowski,
  • Carlos Doñate-Buendía,
  • Alexander V. Bulgakov and
  • Bilal Gökce

Beilstein J. Nanotechnol. 2025, 16, 407–417, doi:10.3762/bjnano.16.31

Graphical Abstract
  • plumes induced by donut-shaped pulses [44] predicted unusual plume expansion dynamics with the formation of multiple internal shock waves, which strongly increase plume density and temperature. It can be expected that donut-shaped laser pulses can also offer new possibilities for NP production via PLAL
  • hydrodynamic instability of the decelerating plume interpenetrating the liquid’s low-density region, the metal vapor condensation, and the emission of metal nanojets. Thus, the donut-shaped beam, which forms a more homogeneous temperature field than the Gaussian beam, affects the material melt’s hydrodynamics
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Published 25 Mar 2025

ReactorAFM/STM – dynamic reactions on surfaces at elevated temperature and atmospheric pressure

  • Tycho Roorda,
  • Hamed Achour,
  • Matthijs A. van Spronsen,
  • Marta E. Cañas-Ventura,
  • Sander B. Roobol,
  • Willem Onderwaater,
  • Mirthe Bergman,
  • Peter van der Tuijn,
  • Gertjan van Baarle,
  • Johan W. Bakker,
  • Joost W. M. Frenken and
  • Irene M. N. Groot

Beilstein J. Nanotechnol. 2025, 16, 397–406, doi:10.3762/bjnano.16.30

Graphical Abstract
  • larger. The QTF’s resonance frequency depends on pressure according to the following equation: where μ is the added mass due to the interaction with surrounding gas molecules, ρ is the density of the quartz tuning fork, and A is the area of the cross section [19]. Basically, the pressure dependence is
  • signal in Figure 5d. At a different field of view, we observe Pd(100) steps angled slightly off the vertical direction and less well-defined than under UHV conditions. Most notably is the appearance of high-density, insulating islands illustrated in the current signal image (appearing as dark spots with
  • K under 2 bar of CO and H2. Due to significant changes in temperature, the tip had to be retracted and re-approached after recording the image in Figure 6a, which means that we have a new field of view. We observe that the surface otherwise looks similar to Figure 6a with respect to the density and
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Published 21 Mar 2025

Engineered PEG–PCL nanoparticles enable sensitive and selective detection of sodium dodecyl sulfate: a qualitative and quantitative analysis

  • Soni Prajapati and
  • Ranjana Singh

Beilstein J. Nanotechnol. 2025, 16, 385–396, doi:10.3762/bjnano.16.29

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  • of SDS was calculated using a linear equation between the concentration of SDS and their respective optical density. For a quantitative estimation of SDS, a series of samples with decreasing SDS concentrations were prepared to determine the detection limit while maintaining constant concentrations of
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Published 20 Mar 2025

Development of a mucoadhesive drug delivery system and its interaction with gastric cells

  • Ahmet Baki Sahin,
  • Serdar Karakurt and
  • Deniz Sezlev Bilecen

Beilstein J. Nanotechnol. 2025, 16, 371–384, doi:10.3762/bjnano.16.28

Graphical Abstract
  • gastrointestinal system, which leads to higher effectiveness [4][5]. Over the years, different types of gastroretentive drug delivery systems have been developed, including floating, expandable, high-density, or mucoadhesive systems [6]. Among these, mucoadhesive systems are quite effective in localizing the drugs
  • for 1 day for complete attachment. The cells were then treated with EudAlg NPs (1 mg/mL) for 3 days. On days 1, 2, and 3, the medium was withdrawn, and colorless DMEM with 10% alamarBlue was added to each well and incubated for 1.5 h at 37 °C under 5% CO2. The optical density was measured at 570 and
  • 595 nm with a microplate reader (BioTek Synergy H1). From these optical density values, percent reduction values (representing the metabolic activity) were calculated for each time point. Data is represented as percent viability, which was calculated by the formula below. The viability percentages of
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Published 13 Mar 2025

Vortex lattices of layered HTSCs at different vortex–vortex interaction potentials

  • Valerii P. Lenkov,
  • Anastasia N. Maksimova,
  • Anna N. Moroz and
  • Vladimir A. Kashurnikov

Beilstein J. Nanotechnol. 2025, 16, 362–370, doi:10.3762/bjnano.16.27

Graphical Abstract
  • sample, and the clusters are replaced by regions with a higher average vortex distribution density. It should be noted that clusters in the form of stripes were observed in the numerical simulation in [19]. Conclusion Within the framework of a two-dimensional model of a layered HTSC, the configurations
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Published 13 Mar 2025

Pulsed laser in liquid grafting of gold nanoparticle–carbon support composites

  • Madeleine K. Wilsey,
  • Teona Taseska,
  • Qishen Lyu,
  • Connor P. Cox and
  • Astrid M. Müller

Beilstein J. Nanotechnol. 2025, 16, 349–361, doi:10.3762/bjnano.16.26

Graphical Abstract
  • and creating a high density of graphitic edges on the surfaces of carbon fibers [22]. Our process provides a carbon support material with retained porosity that does not slow mass transport in electrode processes [22], with a high surface area of carbon of 468 cm2 per geometric cm2 [23], derived from
  • paper composite fabrication. The mass activity of pulsed laser-grafted cathodes was a factor of 1.65 higher than that of conventionally prepared electrodes (Figure 6A). Chronopotentiometry data, collected in an H-cell at a constant current density of −10 mA·cm−2, corroborated the exceptional stability
  • density of −10 mA·cm−2, at which proton-generating water oxidation occurred at the anode, we detected a small amount of CO2 in the GC data of the cathode headspace (Supporting Information File 1, Figure S2 and Figure S4). We observed an exponential asymptotic growth of CO2 that reached steady state after
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Published 07 Mar 2025

Tailoring of physical properties of RF-sputtered ZnTe films: role of substrate temperature

  • Kafi Devi,
  • Usha Rani,
  • Arun Kumar,
  • Divya Gupta and
  • Sanjeev Aggarwal

Beilstein J. Nanotechnol. 2025, 16, 333–348, doi:10.3762/bjnano.16.25

Graphical Abstract
  • leads to a reduction in microstrain and dislocation density. The optical studies using UV–vis–NIR spectroscopy reveal that the transmittance of films increases with substrate temperature. Further, the shift in transmittance threshold towards lower wavelengths with substrate temperature indicates that
  • the optical bandgap of the films can be tuned from 1.47 ± 0.02 eV to 3.11 ± 0.14 eV. The surface morphology of the films studied using atomic force microscopy reveals that there is uniform grain growth on the surface. Various morphological parameters such as roughness, particle size, particle density
  • grow films with superior quality in terms of grain size, dislocation density, and optical and electrical properties to enhance the performance of ZnTe-based optoelectronic devices and solar cells. Experimental ZnTe films were deposited on quartz (Qz) using RF sputtering at different substrate
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Published 05 Mar 2025

Graphene oxide–chloroquine conjugate induces DNA damage in A549 lung cancer cells through autophagy modulation

  • Braham Dutt Arya,
  • Sandeep Mittal,
  • Prachi Joshi,
  • Alok Kumar Pandey,
  • Jaime E. Ramirez-Vick,
  • Govind Gupta and
  • Surinder P. Singh

Beilstein J. Nanotechnol. 2025, 16, 316–332, doi:10.3762/bjnano.16.24

Graphical Abstract
  • density at 343 nm (as shown in Figure 3a) and the concentration of Chl present in the GO–Chl nanoconjugate was calculated using the calibration curve. The values for EE and DLE were calculated using Equation 1 and 2 and the results are summarized in Table 1. where A and B are the total amount of drug used
  • ), and deconvoluted fitting components (multicolored regions) are also shown here. Quantitative estimation of Chl binding onto GO nanosheets using UV–vis spectroscopy: (a) Optical density measurement of various concentrations (2.5–25 µg/mL) of Chl for the preparation of a standard calibration curve. (b
  • ) Linearity plot (R2 ≈ 0.997) prepared by measuring the relative optical density for different concentrations of Chl, and (c) optical density measurement of the supernatant having unattached Chl. Analysis of cellular internalization of GO–Chl nanoconjugates in A549 cells: (a) Transmission electron micrographs
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Published 03 Mar 2025

Fabrication and evaluation of BerNPs regarding the growth and development of Streptococcus mutans

  • Tuyen Huu Nguyen,
  • Hong Thanh Pham,
  • Kieu Kim Thanh Nguyen,
  • Loan Hong Ngo,
  • Anh Ngoc Tuan Mai,
  • Thu Hoang Anh Lam,
  • Ngan Thi Kim Phan,
  • Dung Tien Pham,
  • Duong Thuy Hoang,
  • Thuc Dong Nguyen and
  • Lien Thi Xuan Truong

Beilstein J. Nanotechnol. 2025, 16, 308–315, doi:10.3762/bjnano.16.23

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  • clindamycin or rifampicin effectively reduced the bacterial density to one hundredth within 24 h [30]. The study by Sun et al. demonstrated that berberine produced notable antibacterial inhibition zones against four strains of Cutibacterium acnes, with MIC values ranging from 6.3 to 12.5 µg/mL and MBC values
  • the twelfth) was inoculated with 100 µL of S. mutans solution at a density of 108 cfu/mL. The plates were then incubated for 24 h at 37 °C under anaerobic conditions. The experiment was conducted in triplicate. After incubation, 60 µL of 1× resazurin was added to each well, and the plate was incubated
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Published 27 Feb 2025

Enhancing mechanical properties of chitosan/PVA electrospun nanofibers: a comprehensive review

  • Nur Areisman Mohd Salleh,
  • Amalina Muhammad Afifi,
  • Fathiah Mohamed Zuki and
  • Hanna Sofia SalehHudin

Beilstein J. Nanotechnol. 2025, 16, 286–307, doi:10.3762/bjnano.16.22

Graphical Abstract
  • of cross-linked and not cross-linked chitosan/PVA nanofibers to investigate the variation in loss factor with temperature, which is obtained from the ratio of loss modulus to storage modulus. The increase in loss factor observed after cross-linking for 48 h indicates high cross-linking density and
  • explained by the formation of strong hydrogen bonds in the chitosan/PVA nanofiber matrix induced by the O2 plasma, leading to a high cross-link density in the nanofibers and resulting in substantial load transfer to the nanofiber matrix [172]. Additionally, the O2 plasma treatment assists in the formation
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Published 26 Feb 2025

Emerging strategies in the sustainable removal of antibiotics using semiconductor-based photocatalysts

  • Yunus Ahmed,
  • Keya Rani Dutta,
  • Parul Akhtar,
  • Md. Arif Hossen,
  • Md. Jahangir Alam,
  • Obaid A. Alharbi,
  • Hamad AlMohamadi and
  • Abdul Wahab Mohammad

Beilstein J. Nanotechnol. 2025, 16, 264–285, doi:10.3762/bjnano.16.21

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  • pore sizes, fast charge transfer, high density and long lifetime of photoinduced charges, and strong interaction between ZnO and N,O-containing biochar [81]. Roy and colleagues [82] effectively synthesized a rGO-ZnO composite functionalized with ferrocene through a simple hydrothermal method. This Fc
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Published 25 Feb 2025

Radiosensitizing properties of dual-functionalized carbon nanostructures loaded with temozolomide

  • Radmila Milenkovska,
  • Nikola Geskovski,
  • Dushko Shalabalija,
  • Ljubica Mihailova,
  • Petre Makreski,
  • Dushko Lukarski,
  • Igor Stojkovski,
  • Maja Simonoska Crcarevska and
  • Kristina Mladenovska

Beilstein J. Nanotechnol. 2025, 16, 229–251, doi:10.3762/bjnano.16.18

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Published 19 Feb 2025

Recent advances in photothermal nanomaterials for ophthalmic applications

  • Jiayuan Zhuang,
  • Linhui Jia,
  • Chenghao Li,
  • Rui Yang,
  • Jiapeng Wang,
  • Wen-an Wang,
  • Heng Zhou and
  • Xiangxia Luo

Beilstein J. Nanotechnol. 2025, 16, 195–215, doi:10.3762/bjnano.16.16

Graphical Abstract
  • heat (see below in Figure 2d) [57]. The presence of a high density of loosely bound electrons and the narrow energy level spacing of the π electrons endow carbon materials (such as graphene, carbon nanotubes, carbon quantum dots, and fullerenes) and polymer materials (like polydopamine, polyaniline
  • vitro antibacterial experiments, the minimum inhibitory concentrations of AuAgCu2O NS (808 nm, 0.75 W·cm−2, 10 min) and AgCu2O-EDTA (808 nm, 0.25 W·cm−2, 5 min) were similar. However, AgCu2O-EDTA required a lower laser energy density and shorter irradiation times, resulting in a milder photothermal
  • absorption, and relatively mild photothermal warming, which indicate great potential for clinical applications, especially for biomolecular polymers and ophthalmic organic dyes [218]. Moreover, by increasing the density of chromophores, organic photothermal nanomaterials are also able to produce VNBs
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Published 17 Feb 2025

A review of metal-organic frameworks and polymers in mixed matrix membranes for CO2 capture

  • Charlotte Skjold Qvist Christensen,
  • Nicholas Hansen,
  • Mahboubeh Motadayen,
  • Nina Lock,
  • Martin Lahn Henriksen and
  • Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

Graphical Abstract
  • densities of OMSs on their channel pore surfaces [61], with a volumetric density of accessible metal sites of 7.5–7.7 mmol·cm−3 [62]. The CO2 binding strength and selectivity are influenced by the nature of the metal center, with Mg2+ ions identified as the preferential adsorption site according to density
  • displayed severe curling and exhibited poor MOF distributions, attributed to the prolonged evaporation times required, as well as the low viscosity and density of this solvent. In contrast, the MMMs produced in oxolane, dichloromethane, and chloroform led to generally well-formed MMMs with reasonable
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Published 12 Feb 2025

Clays enhanced with niobium: potential in wastewater treatment and reuse as pigment with antibacterial activity

  • Silvia Jaerger,
  • Patricia Appelt,
  • Mario Antônio Alves da Cunha,
  • Fabián Ccahuana Ayma,
  • Ricardo Schneider,
  • Carla Bittencourt and
  • Fauze Jacó Anaissi

Beilstein J. Nanotechnol. 2025, 16, 141–154, doi:10.3762/bjnano.16.13

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  • samples containing niobium show a higher density of spectral lines. For the sample BE, the principal emissions lines for Mg2+, Al3+, Na+, at around 279 nm, 309 nm and 589 nm, respectively, are consistent with the montmorillonite structure, and these results are coherent with XPS composition in Table 1
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Published 10 Feb 2025

Comparison of organic and inorganic hole transport layers in double perovskite material-based solar cell

  • Deepika K and
  • Arjun Singh

Beilstein J. Nanotechnol. 2025, 16, 119–127, doi:10.3762/bjnano.16.11

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  • -circuit current density (JSC) of 13.26 mA/cm2, and a fill factor (FF) of 66%. The PCE is close to that of the Pt-based counter electrode (PCE = 6.86%). Akman [3] used hydrothermal methods to synthesize the photoanodes with different doping sources to further improve the stability of DSSCs. For 1.0 mol
  • 25.44% with VOC = 1.1027 V, JSC = 27.89 mA/cm2, and FF = 82.69%, suggesting the suitability of La2NiMnO6. In 2024, Singh et al. proposed a planar DPSC with La2NiMnO6 as absorber layer, Cu2O as HTL, and WS2 as ETL, and several parameters of the absorber layer including thickness, defect density, series
  • and shunt resistance, interfacial defect density, and various metal electrodes were studied. An efficiency of 18.89% with VOC = 0.7919 V, JSC = 27.89 mA/cm2, and FF = 85.52% was reported for the device structure FTO/WS2/La2NiMnO6/Cu2O/Au [15][16]. In 2023, the highest optimized efficiency of 24.08
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Published 06 Feb 2025

Nanocarriers and macrophage interaction: from a potential hurdle to an alternative therapeutic strategy

  • Naths Grazia Sukubo,
  • Paolo Bigini and
  • Annalisa Morelli

Beilstein J. Nanotechnol. 2025, 16, 97–118, doi:10.3762/bjnano.16.10

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  • , such as corticosteroids and azathioprine. Although these treatments help control inflammation and prevent disease progression, they often come with substantial side effects, including an increased risk of infections, bone density loss, diabetes, and hypertension. Recent advancements in AIH treatment
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Published 31 Jan 2025

Instance maps as an organising concept for complex experimental workflows as demonstrated for (nano)material safety research

  • Benjamin Punz,
  • Maja Brajnik,
  • Joh Dokler,
  • Jaleesia D. Amos,
  • Litty Johnson,
  • Katie Reilly,
  • Anastasios G. Papadiamantis,
  • Amaia Green Etxabe,
  • Lee Walker,
  • Diego S. T. Martinez,
  • Steffi Friedrichs,
  • Klaus M. Weltring,
  • Nazende Günday-Türeli,
  • Claus Svendsen,
  • Christine Ogilvie Hendren,
  • Mark R. Wiesner,
  • Martin Himly,
  • Iseult Lynch and
  • Thomas E. Exner

Beilstein J. Nanotechnol. 2025, 16, 57–77, doi:10.3762/bjnano.16.7

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  • supernatant upon several washing steps. “In Vitro Sedimentation, Diffusion and Dosimetry” studies were undertaken to determine the cell-delivered dose for all culture conditions based on the specific density and size parameters of the bio-nano conjugates [52]. Finally, comprehensive physicochemical
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Published 22 Jan 2025

Theoretical study of the electronic and optical properties of a composite formed by the zeolite NaA and a magnetite cluster

  • Joel Antúnez-García,
  • Roberto Núñez-González,
  • Vitalii Petranovskii,
  • H’Linh Hmok,
  • Armando Reyes-Serrato,
  • Fabian N. Murrieta-Rico,
  • Mufei Xiao and
  • Jonathan Zamora

Beilstein J. Nanotechnol. 2025, 16, 44–53, doi:10.3762/bjnano.16.5

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  • code employs the APW+lo method in conjunction with density functional theory (DFT) to calculate electronic structures. To determine the exchange–correlation interaction, we utilized the Tran–Blaha-modified Becke–Johnson (TB-mBJ) approximation. This approach provides calculated bandgap values that
  • exhibit excellent agreement with experimental data [59]. In detail, TB-mBJ combines the modified Becke–Johnson exchange potential with the local density approximation (LDA) for the correlation potential. The parameters used for the calculations were the following: The muffin-tin radii rmt are 1.70, 1.38
  • magnitude of the largest vector in charge density Fourier expansion is Gmax = 12.0. The energy to separate the valence states of the core states was set at a value of −7.5 Ry; thus, the Al [1s2 2s2], O [1s2], Si [1s2 2s2], Na [1s2], and Fe [1s2 2s2 2p6] electronic states are considered as core states, and
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Published 17 Jan 2025
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