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

• materials. Future work should aim to incorporate these considerations through experimental validation and more sophisticated simulation approaches, such as multidimensional modelling or coupling SCAPS-1D with experimental datasets. These efforts would enhance the reliability of theoretical predictions and

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

• not limited to) some or all of the following steps: (i) material synthesis or procurement, (ii) further modifications (e.g., surface functionalisation), (iii) a plethora of characterisation steps by physicochemical methods, potentially also including the application of computational modelling and

• demonstration of the trustworthiness of (hazard) data to others who may wish to reuse the data (e.g., in modelling or as part of a risk assessment). The model organism Daphnia magna is cultured in a high hardness medium, which is aerated for a minimum of 8 h prior to use in culturing; the dissolved oxygen

• materials characterisation experts, to facilitate collaboration with industry end users, and to optimise the interoperability of data and, thus, enable better data reuse by modelling experts. Likewise, efforts are ongoing to harmonise the (ii) materials MOdelling DAta terminology, resulting in templates for

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

• procedure is provided to all participants, who measure the specific endpoint and return their data for statistical comparison to demonstrate the reproducibility of the method. While there is currently no standard approach for the comparison of modelling approaches, consensus modelling is emerging as a

• “modelling equivalent” of a RR. We demonstrate here a novel approach to evaluate the performance of different models for the same endpoint (nanomaterials’ zeta potential) trained using a common dataset, through generation of a consensus model, leading to increased confidence in the model predictions and

• of metal and metal oxide-nanomaterials (NMs) in aqueous media. The individual models were integrated into a consensus modelling scheme, enhancing their predictive accuracy and reducing their biases. The consensus models outperform the individual models, resulting in more reliable predictions. We

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

• digital methodologies in advanced research. Keywords: artificial intelligence; high-performance computing; HPC; machine learning; materials modelling; multiscale modelling; nanomaterials; semantic data management; Introduction Digital technologies have ushered in a new era of materials science, enabling

• unprecedented advancements in the design, characterization, and optimization of materials. By leveraging computational modelling and simulation, researchers can simulate and predict properties and behavior of materials with remarkable accuracy, explore a vast design space, and predict the properties and

• computational challenges with greater speed and efficiency. The availability of powerful processors, increased memory capacity, and enhanced parallel computing architectures has significantly accelerated materials simulations and modelling [17]. In parallel, software technologies have undergone remarkable

New design of operational MEMS bridges for measurements of properties of FEBID-based nanostructures

• Bartosz Pruchnik,
• Krzysztof Kwoka,
• Ewelina Gacka,
• Dominik Badura,
• Piotr Kunicki,
• Andrzej Sierakowski,
• Paweł Janus,
• Tomasz Piasecki and
• Teodor Gotszalk

Beilstein J. Nanotechnol. 2024, 15, 1273–1282, doi:10.3762/bjnano.15.103

• FEBID nanostructures. We describe the basic parameters of the opMEMS bridge as a mechanical resonator. We show how the actuation can be used to control displacements with picometre resolution. We present how the intrinsic strain can be described by appropriate modelling and controlled through

• electrothermally actuated opMEMS bridge. A sinusoidal actuation signal was generated by a Tektronix AFG3021B signal generator and conditioned by a self-designed current source. The current amplitudes did not exceed 3 mA. Finite element method modelling The finite element method (FEM) was used to investigate the

A low-kiloelectronvolt focused ion beam strategy for processing low-thermal-conductance materials with nanoampere currents

• Annalena Wolff,
• Nico Klingner,
• William Thompson,
• Yinghong Zhou,
• Jinying Lin and
• Yin Xiao

Beilstein J. Nanotechnol. 2024, 15, 1197–1207, doi:10.3762/bjnano.15.97

• , finite element simulations, and numerical modelling results and compared to experiments. The results indicate that with lower accelerator voltages, higher ion beam currents in the nanoampere range can be used to pattern or image soft material and non-resin-embedded biological samples with increased

• the denaturation temperature for collagen of 65 °C [24]. The numerical modelling results suggest that the ion beam-induced temperature as well as the area of elevated temperature (Figure 3B, dark blue area) can be reduced further (in this case well below 10 K of temperature change) by using 5 keV ions

• temperature of ΔTskin = 7.5 K. The model predicts that much less heat damage will occur when using 5 keV energy ions despite using nanoampere range currents. This is in good agreement with the numerical modelling results and COMSOL simulations. Table 2 below shows the calculated results for 5 keV ions for

Identification of structural features of surface modifiers in engineered nanostructured metal oxides regarding cell uptake through ML-based classification

• Indrasis Dasgupta,
• Totan Das,
• Biplab Das and
• Shovanlal Gayen

Beilstein J. Nanotechnol. 2024, 15, 909–924, doi:10.3762/bjnano.15.75

• 55 lower-uptake (in the case of HUVEC cell line), and 64 higher-uptake and 45 lower-uptake (in the case of U937 cell line) surface modifiers of ENMOs were included in the modelling. The whole dataset was divided based on the “Diverse molecule” method in Discovery studio 3.0 software [35] into 88

• presence of ether-type oxygen (descriptor maxssO) in the surface modifier structure may contribute to increased cellular uptake across the three cell lines. The structural fingerprints/descriptors obtained from the current modelling study will be helpful to scientists for the future design of surface

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

• , namely, composition, impurities, surface treatment functionalization, size, shape, and surface area [10]. One of the challenges in nano-QSAR modelling, and in the modelling of NMs in general, is the definition and the identification of what a single NM is. Discrete organic molecules can be fully

• development of InChI codes for NMs, which expand the InChI codes used to identify chemicals [14]. In the present work, we have collected and analyzed the existing models in the literature and how different authors address the codification of NMs. Moreover, in an attempt to harmonize NM modelling, we propose a

• classifies a wide variety of descriptors used for NM predictive modelling. Our analysis highlights the significant efforts made to combine the chemical and structural complexity of the NMs with the objective to obtain convenient descriptors. Our analysis provides a couple of trends that could guide future

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

• deviations from rectangular cross-sections, e.g., trapezoid). Minimal and maximal values of possible geometry deviations are used for modelling elastic modulus variations. These cross-section errors are detailed in Table S4 and Table S5, along with Figure S4, available in Supporting Information File 1. These

Sidewall angle tuning in focused electron beam-induced processing

• Sangeetha Hari,
• Willem F. van Dorp,
• Johannes J. L. Mulders,
• Piet H. F. Trompenaars,
• Pieter Kruit and
• Cornelis W. Hagen

Beilstein J. Nanotechnol. 2024, 15, 447–456, doi:10.3762/bjnano.15.40

• outward-sloping profile. The experimental results therefore demonstrate the need for a new model. Modelling of sidewall modification by FEBIE A realistic model of FEBIE involves precise knowledge of the distribution of electrons generated by the interaction of the primary beam with the substrate and the

Investigating ripple pattern formation and damage profiles in Si and Ge induced by 100 keV Ar⁺ ion beam: a comparative study

• Indra Sulania,
• Harpreet Sondhi,
• Tanuj Kumar,
• Sunil Ojha,
• G R Umapathy,
• Ambuj Mishra,
• Ambuj Tripathi,
• Richa Krishna,
• Devesh Kumar Avasthi and
• Yogendra Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 367–375, doi:10.3762/bjnano.15.33

• provided relevance and connections between experiments and theoretical modelling [4][17][18][19][20][21][22][23][24]. Basic models to explain IBS were initially given by Thompson et al. [25] and Sigmund et al. [26], based on the radiation damage in bulk materials. When an energetic ion strikes a target

Multiscale modelling of biomolecular corona formation on metallic surfaces

• Parinaz Mosaddeghi Amini,
• Ian Rouse,
• Julia Subbotina and
• Vladimir Lobaskin

Beilstein J. Nanotechnol. 2024, 15, 215–229, doi:10.3762/bjnano.15.21

• modelling of the interaction between various surfaces, that is (100), (110), and (111), of fcc aluminum with the most abundant milk proteins and lactose. Our approach combines atomistic molecular dynamics, a coarse-grained model of protein adsorption, and kinetic Monte Carlo simulations to predict the

• , particularly concerning its interaction with the most abundant milk proteins and lactose. By employing a multiscale modelling approach, we simulated the interaction between metallic aluminum surfaces and the proteins and lactose, considering different crystallographic orientations. The results of our study

• provide valuable insights into the mechanisms of lactose and protein deposition on aluminum surfaces, which can aid in the general understanding of protein corona formation. Keywords: all atomistic; aluminum; bionano interface; coarse grained model; lactose; milk protein; multiscale modelling; protein

Measurements of dichroic bow-tie antenna arrays with integrated cold-electron bolometers using YBCO oscillators

• Leonid S. Revin,
• Dmitry A. Pimanov,
• Alexander V. Chiginev,
• Anton V. Blagodatkin,
• Viktor O. Zbrozhek,
• Andrey V. Samartsev,
• Anastasia N. Orlova,
• Dmitry V. Masterov,
• Alexey E. Parafin,
• Victoria Yu. Safonova,
• Anna V. Gordeeva,
• Andrey L. Pankratov,
• Leonid S. Kuzmin,
• Anatolie S. Sidorenko,
• Silvia Masi and
• Paolo de Bernardis

Beilstein J. Nanotechnol. 2024, 15, 26–36, doi:10.3762/bjnano.15.3

• of frequency bands between arrays of antennas can be seen. We should note here that a certain frequency shift of the channels is due to improper Si substrate thickness (available in the clean room at that time), which was about 0.29 mm instead of the optimized 0.26 mm (see modelling results in Figure

Upscaling the urea method synthesis of CoAl layered double hydroxides

• Camilo Jaramillo-Hernández,
• Víctor Oestreicher,
• Martín Mizrahi and
• Gonzalo Abellán

Beilstein J. Nanotechnol. 2023, 14, 927–938, doi:10.3762/bjnano.14.76

• package. The k2-weighted χ(k) data, to enhance the oscillations at higher k, were Fourier-transformed. The Fourier transformation was calculated using the sine filtering function. EXAFS modelling was carried out using the ARTEMIS software [77]. Theoretical scattering path amplitudes and phase shifts for

Biomimetics on the micro- and nanoscale – The 25th anniversary of the lotus effect

• Matthias Mail,
• Kerstin Koch,
• Thomas Speck,
• William M. Megill and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2023, 14, 850–856, doi:10.3762/bjnano.14.69

• , and therefore the surface is multifunctional. In the paper “Suspension feeding in Copepoda (Crustacea) – a numerical model of setae acting in concert”, Filippov et al. [20] present a numerical modelling approach to understand the influence of different parameters on the feeding efficiency of

Cross-sectional Kelvin probe force microscopy on III–V epitaxial multilayer stacks: challenges and perspectives

• Mattia da Lisca,
• José Alvarez,
• James P. Connolly,
• Nicolas Vaissiere,
• Karim Mekhazni,
• Jean Decobert and
• Jean-Paul Kleider

Beilstein J. Nanotechnol. 2023, 14, 725–737, doi:10.3762/bjnano.14.59

• photogenerated carrier distributions. The analysis of the KPFM data was assisted by means of theoretical modelling simulating the energy bands profile and KPFM measurements. Keywords: FM-KPFM; frequency-modulated Kelvin probe force microscopy; III–V multilayer stack; Kelvin probe modelling; KP modelling; SPV

• evaluation of the spatial resolution of our KPFM setup under ambient conditions. The second objective is a full understanding of the VCPD results combined with a description of the principal factors that affect KPFM measurements with the application of Kelvin probe (KP) numerical modelling. This enables the

• minimize the Dember effect since its contribution becomes significant only under high-injection conditions [20]. KP modelling In order to analyse the experimental characterization, scanning KP simulation was performed using the ATLAS software from Silvaco Inc. [21], controlled by the in-house software

Thermal transport in kinked nanowires through simulation

• Alexander N. Robillard,
• Graham W. Gibson and
• Ralf Meyer

Beilstein J. Nanotechnol. 2023, 14, 586–602, doi:10.3762/bjnano.14.49

• detailed look is taken at the nature of heat flux within said systems. The effects of the kink angle are found to be complex, influenced by multiple factors including crystal orientation, details of transport modelling, and the ratio of mean free path to characteristic system lengths. The effect of varying

• . In the case of phonon transport, we often take this as an indicator of strong ballistic transport over diffusive modelling. Through the design of these systems, two factors control the limitation of the mean free path for heat transport by inducing phonon collisions with a surface. The first is the

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• for Mathematical and Computational Modelling of Warsaw University (ICM UW) and Poznań Supercomputing and Networking Center (PSNC). Funding This work was supported by the National Science Centre (NCN – Poland) Research Project: No. 2021/43/B/ST8/03207.

Plasmonic nanotechnology for photothermal applications – an evaluation

• A. R. Indhu,
• L. Keerthana and
• Gnanaprakash Dharmalingam

Beilstein J. Nanotechnol. 2023, 14, 380–419, doi:10.3762/bjnano.14.33

• plasmonic materials, such as a higher melting point, alloying capabilities, as well as possibly lower reactivities. Morphologies with optimal PT properties in terms of optical absorbance can benefit well from prior knowledge of the same, which can be obtained quite well through modelling efforts. Modelling

• where the incident electric field is assumed to be spatially uniform. This assumption is valid only for wavelengths much larger than the particle size. The extinction cross section, which is the result of this modelling and which is an expression summing up absorption and scattering of the incident

• continually improving computational resources, allowing for more complex calculations of extinction properties as well as PT conversion, modelling techniques are expected to play a symbiotic part with experiments in PT research. Understanding the processes that lead to the conversion of light to heat is

New trends in nanobiotechnology

• Pau-Loke Show,
• Kit Wayne Chew,
• Wee-Jun Ong,
• Sunita Varjani and
• Joon Ching Juan

Beilstein J. Nanotechnol. 2023, 14, 377–379, doi:10.3762/bjnano.14.32

• works on self-assembly have shown low synthesis cost, ease of modelling, and good biocompatibility of the generated biomolecules. The review discusses the introduction and case studies of different types of self-assembly, applying examples on the application of the method. Finally, the review summarizes

Coherent amplification of radiation from two phase-locked Josephson junction arrays

• Mikhail A. Galin,
• Vladimir M. Krasnov,
• Ilya A. Shereshevsky,
• Nadezhda K. Vdovicheva and
• Vladislav V. Kurin

Beilstein J. Nanotechnol. 2022, 13, 1445–1457, doi:10.3762/bjnano.13.119

• , but also improved synchronization of junctions inside each array. Our conclusion is supported by numerical modelling. Keywords: coherent radiation; Josephson junction arrays; numerical modelling; single-strip line; synchronization; Introduction A Josephson junction (JJ) has the unique ability to

• a complex phenomenon, which cannot be reduced to a simple constructive interference of two independent sources. For a better understanding of the phase locking dynamics, we perform numerical modelling. Figure 6a demonstrates the general view of the considered model for on-chip synchronization. It

Orally administered docetaxel-loaded chitosan-decorated cationic PLGA nanoparticles for intestinal tumors: formulation, comprehensive in vitro characterization, and release kinetics

• Sedat Ünal,
• Osman Doğan and
• Yeşim Aktaş

Beilstein J. Nanotechnol. 2022, 13, 1393–1407, doi:10.3762/bjnano.13.115

• interpretation of release behavior. These quantitative evaluations help to accelerate the drug development processes by estimating the in vivo performance of formulations. The results of the release kinetics modelling studies are presented in Table 3 and Figure 5. In Figure 5, DCX release curves and the curves

Laser-processed antiadhesive bionic combs for handling nanofibers inspired by nanostructures on the legs of cribellate spiders

• Sebastian Lifka,
• Kristóf Harsányi,
• Erich Baumgartner,
• Lukas Pichler,
• Dariya Baiko,
• Karsten Wasmuth,
• Johannes Heitz,
• Marco Meyer,
• Anna-Christin Joel,
• Jörn Bonse and
• Werner Baumgartner

Beilstein J. Nanotechnol. 2022, 13, 1268–1283, doi:10.3762/bjnano.13.105

• surface structure, in contrast to earlier published works where solids with plane surfaces were assumed [24][25][26][27][28]. This is an important difference, which has to be considered when modelling the interaction of nanofibers with, in this case, a sinusoidal surface. Laser-induced periodic surface

• new way for technologically improving the production of tools for handling of artificial nanofibers. This can facilitate and optimize the production of, for example, filter materials and nanofabrics. Results and Discussion Theoretical modelling The general model is depicted in Figure 2. The course of

• detachment x0 is used as a parameter to characterize the system. A longitudinal force S can stretch the fiber. For theoretical modelling, a single unit is cut free (b) and the action of the fiber at x > λ is replaced by the yet unknown vertical force F. This is the force required to reach a value of zero for

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

• Arbresha Muriqi and
• Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

• TiCl4 pulse As oxide/metalcone films are of high interest, we explored the feasibility of anatase TiO2/titanicone, rutile TiO2/titanicone and Al2O3/titanicone film formation. This is a common approach in modelling MLD chemistry [24][39][40][41]. We performed fundamental investigation on the interactions

Microneedle-based ocular drug delivery systems – recent advances and challenges

• Piotr Gadziński,
• Anna Froelich,
• Monika Wojtyłko,
• Antoni Białek,
• Julia Krysztofiak and
• Tomasz Osmałek

Beilstein J. Nanotechnol. 2022, 13, 1167–1184, doi:10.3762/bjnano.13.98

• , the substrate, absorbing the laser beam, heats up and evaporates or sublimes, which yields engraved 3D patterns [150]. In the fused deposition modelling (FDM) method, the thermoplastic material is heated to its softening point, then extruded through a nozzle and applied layer by layer to the build