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

• which controls), as part of good research output management, is necessary to maximise the reuse potential and value of the data. Instance maps have been developed and evolved to visualise experimental nanosafety workflows and to bridge the gap between the theoretical principles of FAIR (Findable

• coronas, where the documentation of the nanomaterials’ dispersion and corona formation steps was very complete, but the description of the protein isolation and informatics steps was much less complete. This gap in documentation was attributed to the fact that the omics analyses are often performed by

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

• characteristics for specific applications within the visible spectrum. Conclusion In this work, the influence of the inclusion of a magnetite cluster into NaA zeolite is studied through DFT calculations. The findings reveal that the cluster not only introduces states into the forbidden energy gap of the zeolite

Mechanistic insights into endosomal escape by sodium oleate-modified liposomes

• Ebrahim Sadaqa,
• Satrialdi,
• Fransiska Kurniawan and
• Diky Mudhakir

Beilstein J. Nanotechnol. 2024, 15, 1667–1685, doi:10.3762/bjnano.15.131

• simulations bridge the gap between experimental observations and mechanistic understanding. They also provide a robust framework for designing and optimizing innovative strategies for endosomal escape. Understanding these molecular interactions is akin to solving a complex puzzle, where each detail

• contributes to a comprehensive picture of overcoming endosomal entrapment. This study aims to bridge the knowledge gap by investigating the potential of SO in enhancing endosomal escape and elucidating the underlying mechanisms. We employ a multifaceted approach, combining in vitro experimentation, using 4T1

The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

• Dimitra-Danai Varsou,
• Arkaprava Banerjee,
• Joyita Roy,
• Kunal Roy,
• Giannis Savvas,
• Haralambos Sarimveis,
• Ewelina Wyrzykowska,
• Mateusz Balicki,
• Tomasz Puzyn,
• Georgia Melagraki,
• Iseult Lynch and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 1536–1553, doi:10.3762/bjnano.15.121

• [48]. Both the QSPR and read-across approaches are extensively used for data gap filling (predicting activity/property/toxicity values of compounds devoid of experimentally derived endpoint values). Recently, Luechtefeld et al. [49] introduced the concept of classification-based read-across structure

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• horizontal technologies to a vertical integration to the materials science domain see Figure 3. The successful implementation of digital strategies for materials/nanomaterials development relies on the crucial role of “translators” who bridge the gap between domain-specific researchers and digital technology

Polymer lipid hybrid nanoparticles for phytochemical delivery: challenges, progress, and future prospects

• Iqra Rahat,
• Pooja Yadav,
• Aditi Singhal,
• Mohammad Fareed,
• Jaganathan Raja Purushothaman,
• Mohammed Aslam,
• Raju Balaji,
• Sonali Patil-Shinde and
• Md. Rizwanullah

Beilstein J. Nanotechnol. 2024, 15, 1473–1497, doi:10.3762/bjnano.15.118

Effect of radiation-induced vacancy saturation on the first-order phase transformation in nanoparticles: insights from a model

• Aram Shirinyan and
• Yuriy Bilogorodskyy

Beilstein J. Nanotechnol. 2024, 15, 1453–1472, doi:10.3762/bjnano.15.117

• have identified only a few papers proposing a thermodynamic assessment [17][18][19][20]. Our aim in this work is to fill this gap. Shen’s proposed qualitative framework suggests that the grain size of a material influences its resistance to amorphization and the removal of radiation defects by altering

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• (EBSs)) of these materials becomes essential to expand their utility in energy-related and optoelectronic applications [18][19]. Engineering of the electronic gap not only broadens the possible use of 2D materials but also enables them to satisfy the demand for ultramodern technologies [20]. Bandgap

• , we performed EBS and density of states (DOS) calculations (Figure 1) alongside projected orbital calculations of the different atoms to understand their contributions to the electronic states. Our calculations reveal no gap between the energy bands in both ψ-graphene and ψ-graphone (Figure 1a,b

• the lattice plane, while a negative strain of −14% generates a gap of 0.2 eV between its energy bands. Structural and electronic properties of ψ-graphone with strain We tabulate the structural parameters, buckling heights, and electronic bandgap values of all strained structures in Table 3. Positive

Nanoarchitectonics with cetrimonium bromide on metal nanoparticles for linker-free detection of toxic metal ions and catalytic degradation of 4-nitrophenol

• Akash Kumar and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2024, 15, 1312–1332, doi:10.3762/bjnano.15.106

• highly depend on various factors, including size, shape, and reaction parameters [34]. However, there was a gap in the literature regarding which factor is most crucial to the efficient degradation of 4-nitrophenol using nanoparticles. Some studies suggest size is essential, while others suggest pH

• the case of CTAB-AuNS due to tightly bound CTAB. However, in the case of CTAB-AuNR1, CTAB is tightly bound to the flat side and show an intermicellar gap at the curvature. The curvature allows for metal interaction only after adding a specific amount of NaOH. The nanoparticles (as-prepared AuNR10.5

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

• Supratik Kar and
• Siyun Yang

Beilstein J. Nanotechnol. 2024, 15, 1142–1152, doi:10.3762/bjnano.15.93

• -randomization procedure, the study calculated the mean values of R2 and Q2 for the 100 randomly generated models. External dataset for data gap filling and prediction reliability Our prepared external dataset consists of 35 MONPs that were used to predict toxicity for zebrafish. External prediction quality is

• 35 diverse MONPs as external dataset also helped to fill the toxicity data gap of zebrafish. The model’s capability to identify compounds with potentially high toxicity offers a pathway to preemptively address the environmental risk assessment and health impacts of nanomaterials. However, only a

Local work function on graphene nanoribbons

• Daniel Rothhardt,
• Amina Kimouche,
• Tillmann Klamroth and
• Regina Hoffmann-Vogel

Beilstein J. Nanotechnol. 2024, 15, 1125–1131, doi:10.3762/bjnano.15.91

• opening a size-dependent energy gap [6][9]. As in graphene, the Fermi level of GNRs is also strongly influenced by charge transfer between the substrate and the GNR [10], again related to differences in the work function. Here, we take the work function as a local property influenced by local charge, that

Signal generation in dynamic interferometric displacement detection

• Knarik Khachatryan,
• Simon Anter,
• Michael Reichling and
• Alexander von Schmidsfeld

Beilstein J. Nanotechnol. 2024, 15, 1070–1076, doi:10.3762/bjnano.15.87

• ) describes the loss of light in the gap between the fiber end and the cantilever due to beam divergence. The spatial variation of the electric field strength due to interference is governed by the path difference 2d determining the phase of the interference electric fields . Linear superposition of reference

• in Figure 1. This error is estimated by visual inspection of a CCD camera image of the fiber–cantilever gap, and we find . To estimate the wavelength error δλ, we performed a careful measurement of the laser diode light wavelength λ with a spectrograph (Acton series SP-2500i-2556, Princeton

Entry of nanoparticles into cells and tissues: status and challenges

• Kirsten Sandvig,
• Tore Geir Iversen and
• Tore Skotland

Beilstein J. Nanotechnol. 2024, 15, 1017–1029, doi:10.3762/bjnano.15.83

• of new types of NPs, there is a knowledge gap when it comes to our understanding of the interaction of NPs with both cells and tissues. However, it is well known that NP properties, such as surface charge, size, and the material they are composed of can affect cellular uptake, biodistribution, and

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• and 8 nm is noted. Nevertheless, the gap between the NP with 8 nm diameter and the bulk material is large enough to suggest that finite-size effects as well as geometrical deviations from a flat surface are strong for the considered diameters. With the knowledge of the coordination number and the

Recent progress on field-effect transistor-based biosensors: device perspective

• Billel Smaani,
• Fares Nafa,
• Mohamed Salah Benlatrech,
• Ismahan Mahdi,
• Hamza Akroum,
• Mohamed walid Azizi,
• Khaled Harrar and
• Sayan Kanungo

Beilstein J. Nanotechnol. 2024, 15, 977–994, doi:10.3762/bjnano.15.80

• is known as dielectric modulation, where a nanoscale gap cavity is introduced in either the gate metal or gate insulator region. The biomolecules are immobilized in this cavity region functionalized with bioreceptor elements, where the presence of the specific target biomolecule alters the effective

A review on the structural characterization of nanomaterials for nano-QSAR models

• Salvador Moncho,
• Eva Serrano-Candelas,
• Jesús Vicente de Julián-Ortiz and
• Rafael Gozalbes

Beilstein J. Nanotechnol. 2024, 15, 854–866, doi:10.3762/bjnano.15.71

• , area and volume of the cluster, energies of HOMO and LUMO orbitals and the gap between them, and lattice energies [22][26]. The energy levels of conduction and valence bands, which are found commonly among the most important parameters, can be calculated from QM models or derived from other simple

Green synthesis of biomass-derived carbon quantum dots for photocatalytic degradation of methylene blue

• Dalia Chávez-García,
• Mario Guzman,
• Viridiana Sanchez and
• Rubén D. Cadena-Nava

Beilstein J. Nanotechnol. 2024, 15, 755–766, doi:10.3762/bjnano.15.63

• exposed to the sunlight in comparison with their performance under incandescent lamp. It is commonly known that the sunlight emission spectrum presents a higher intensity at the ultraviolet range if compared to that of the tungsten lamp. Considering the band gap of the CQDs, we can affirm that sunlight

Elastic modulus of β-Ga₂O₃ nanowires measured by resonance and three-point bending techniques

• Annamarija Trausa,
• Sven Oras,
• Sergei Vlassov,
• Mikk Antsov,
• Tauno Tiirats,
• Andreas Kyritsakis,
• Boris Polyakov and
• Edgars Butanovs

Beilstein J. Nanotechnol. 2024, 15, 704–712, doi:10.3762/bjnano.15.58

• ; Introduction Significant advancements in both material and device technologies related to monoclinic gallium oxide (β-Ga2O3) have been achieved in the current decade [1][2]. Recently, attention has been directed towards it due to its outstanding properties [3] such as ultrawide band gap (4.4–4.9 eV) and

Enhancing higher-order modal response in multifrequency atomic force microscopy with a coupled cantilever system

• Wendong Sun,
• Jianqiang Qian,
• Yingzi Li,
• Yanan Chen,
• Zhipeng Dou,
• Rui Lin,
• Peng Cheng,
• Xiaodong Gao,
• Quan Yuan and
• Yifan Hu

Beilstein J. Nanotechnol. 2024, 15, 694–703, doi:10.3762/bjnano.15.57

• amplitude of the traditional cantilever (3.03 × 10−4 mm). The gap between the responses of the third- and higher-order modes is even bigger. These findings provide valuable insights into the different modal responses between the coupled system and the traditional cantilever. Additionally, it can be observed

Directed growth of quinacridone chains on the vicinal Ag(35 1 1) surface

• Niklas Humberg,
• Lukas Grönwoldt and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2024, 15, 556–568, doi:10.3762/bjnano.15.48

• . For a coverage of 0.8 ML, this occurs in about 90% of all cases when a QA chain reaches a Ag step edge. At lower coverages, this phenomenon is less likely (at 0.45 ML only about 70%). When QA chains continue across the step, in about 50% of all cases a visible gap or break in the chain (discontinuity

• continues in an undistorted structure. In the alternative case, a small gap between the two molecules close to the step is formed. New step-induced orientation Another interesting observation is that, on Ag(35 1 1), a fifth azimuthal orientation exists, which is parallel to the Ag step edges. This

• positions of the step edges. (c) Models of chain growth at Ag step edges. These illustrate that the chains that nucleated on the lower terrace may statistically end in two positions with respect to the step edge. The left-hand side shows the case where the gap between the molecules on the upper and lower

Cholesterol nanoarchaeosomes for alendronate targeted delivery as an anti-endothelial dysfunction agent

• Horacio Emanuel Jerez,
• Yamila Roxana Simioni,
• Kajal Ghosal,
• Maria Jose Morilla and
• Eder Lilia Romero

Beilstein J. Nanotechnol. 2024, 15, 517–534, doi:10.3762/bjnano.15.46

• tyrosine phosphorylation, actin depolymerization, and gap formation on the actin cytoskeleton [64]. However, the most important finding reported here is that nanoARC-Chol(ALN) was the only formulation capable of reducing the secretion of IL-6 and IL-8 by HUVECs, not only in the mild but also in the

On the mechanism of piezoresistance in nanocrystalline graphite

• Sandeep Kumar,
• Simone Dehm and
• Ralph Krupke

Beilstein J. Nanotechnol. 2024, 15, 376–384, doi:10.3762/bjnano.15.34

• resistance. However, the theoretical modeling shows that the modulation of the transport gap under strain is sensitive to the degree of asymmetry of the grain boundaries. While the symmetric grain boundaries remain metallic in the presence of uniaxial strain, the transport gap of the asymmetric

Controllable physicochemical properties of WO_x thin films grown under glancing angle

• Rupam Mandal,
• Aparajita Mandal,
• Alapan Dutta,
• Rengasamy Sivakumar,
• Sanjeev Kumar Srivastava and
• Tapobrata Som

Beilstein J. Nanotechnol. 2024, 15, 350–359, doi:10.3762/bjnano.15.31

• within the forbidden gap. These states lead to a reduction in bandgap energy and an upward shift of the Fermi level [41][42]. This is the reason behind the observed reduction in bandgap with higher thicknesses (Figure 2b,c) [43]. To probe the Fermi level position, KPFM is a useful tool to acquire

• regarded as an interlayer between the p-Si substrate and the Ag electrode. The glancing angle (87°) growth of a 6 nm film is likely to sustain a large number of metal (Ag)-induced gap states at the NS-WOx/p-Si interface, leading to Fermi level pinning, the degree of pinning being directly related to film

• post-growth annealing in vacuum of NS-WOx/p-Si samples generates an enhanced OV concentration (as observed from the XPS analysis) in the WOx films, which eventually contributes to a higher number of gap states within the film as well as at the WOx/p-Si interface. Since the Fermi level pinning becomes

Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• . The electron affinity is taken as the negative of the LUMO level. The results are presented along with energy gap (Egap) and hardness in Table 1. Our estimated EAs for Zn clusters are close to those obtained by Dai et al. [28], who also predicted high electron affinities of the cluster Zn9. The

• trend, which follows the behavior of metallic bandgaps. One exception is the zinc dimer, for which our bandgap from calculations is relatively high, which may be attributed to the van der Waals forces. The HOMO–LUMO gap trend shows that, at larger sizes, the behavior of the cluster becomes close to

• that of the bulk material, that is, the HOMO–LUMO gap decreases. As seen in Figure 4, the bandgap values obtained from GW calculations are far from the bulk limit of metals. In our work, the HOMO–LUMO gap decreases from ca. 8.5 eV to approximately 3.5 eV, but it is still sizable compared with the bulk

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

• Joyita Roy and
• Kunal Roy

Beilstein J. Nanotechnol. 2024, 15, 297–309, doi:10.3762/bjnano.15.27

• defining the cell damage. On removal of zeta potential as a descriptor, the model quality decreases. Predictions from one model as a descriptor for another model are made to fill the data gap or to determine the missing values. This approach is similar to the imputation methodology, which creates a model

• data gap. Chemical read-across analysis The developed QSPR (PLS) model for dataset 2 provided eight descriptors that were utilized for read-across predictions. Three similarity-based prediction methods, namely Euclidean distance (ED)-based, Gaussian kernel (GK) similarity-based, and Laplacian kernel