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

• , defining the applicability domain (AD) is crucial. The AD refers to the specific subset of the overall data space where a model can make reliable predictions through interpolation. When the model encounters data points beyond this designated domain, those predictions should be flagged as unreliable because

• of their extrapolation-based nature, which inherently carries more uncertainty than interpolation [22]. In the present study, the leverage method [61] was employed to assess the prediction reliability. This was done to empower users to apply the models with greater confidence to external datasets and

Level set simulation of focused ion beam sputtering of a multilayer substrate

• Alexander V. Rumyantsev,
• Nikolai I. Borgardt,
• Roman L. Volkov and
• Yuri A. Chaplygin

Beilstein J. Nanotechnol. 2024, 15, 733–742, doi:10.3762/bjnano.15.61

• determined based on at each time step Δt using the marching cubes algorithm and an irregular mesh of triangular elements [33]. In order to solve Equation 1, the ion fluxes and the displacement rate were calculated on the surface S(x, y, t) and transferred via nearest-neighbor interpolation to the primary

Electron-induced deposition using Fe(CO)₄MA and Fe(CO)₅ – effect of MA ligand and process conditions

• Hannah Boeckers,
• Atul Chaudhary,
• Petra Martinović,
• Amy V. Walker,
• Lisa McElwee-White and
• Petra Swiderek

Beilstein J. Nanotechnol. 2024, 15, 500–516, doi:10.3762/bjnano.15.45

Determining by Raman spectroscopy the average thickness and N-layer-specific surface coverages of MoS₂ thin films with domains much smaller than the laser spot size

• Felipe Wasem Klein,
• Jean-Roch Huntzinger,
• Vincent Astié,
• Damien Voiry,
• Romain Parret,
• Houssine Makhlouf,
• Sandrine Juillaguet,
• Jean-Manuel Decams,
• Sylvie Contreras,
• Périne Landois,
• Ahmed-Azmi Zahab,
• Jean-Louis Sauvajol and
• Matthieu Paillet

Beilstein J. Nanotechnol. 2024, 15, 279–296, doi:10.3762/bjnano.15.26

• thicker layers (0.8 > A2D(Si)/A0(Si) > 0.6) as shown in Figure 7b. Another way to compare the results is estimating the thickness of DLI-PP-CVD samples by interpolation from exfoliated data of the measured values for A2D(Si)/A0(Si), A(A1g)/A(Si111), and A(E12g)/A(Si111). In Figure 8a (respectively 8b

Prediction of cytotoxicity of heavy metals adsorbed on nano-TiO₂ with periodic table descriptors using machine learning approaches

• Joyita Roy,
• Souvik Pore and
• Kunal Roy

Beilstein J. Nanotechnol. 2023, 14, 939–950, doi:10.3762/bjnano.14.77

• tool for the characterization of interpolation spaces based on the modeled descriptors and response functions. The applicability domain developed here is based on the features of some specific heavy metal salts, that is, CdCl2, ZnCl2, MnCl2, CoCl2, CuSO4, NiCl2, Pb(NO3)2, and SbCl3. The developed model

Cooper pair splitting controlled by a temperature gradient

• Dmitry S. Golubev and
• Andrei D. Zaikin

Beilstein J. Nanotechnol. 2023, 14, 61–67, doi:10.3762/bjnano.14.7

• exists a very accurate interpolation formula between the above limits. It reads where we defined an effective temperature and introduced the notations T = (T1 + T2)/2 and δT = T1 − T2. With the aid of this interpolation, the non-local noise (Equation 11) can be reduced to a much simpler form Here we have

Influence of water contamination on the sputtering of silicon with low-energy argon ions investigated by molecular dynamics simulations

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2022, 13, 986–1003, doi:10.3762/bjnano.13.86

• part of the potential for the Ar–X couples well, except for high energies. However, for energies up to 100 eV discrepancies are small so that the interpolation to the ZBL potential at short interatomic distances can be omitted. The ReaxFF potential is used to model the damage cascade and the collisions

Tunable superconducting neurons for networks based on radial basis functions

• Andrey E. Schegolev,
• Nikolay V. Klenov,
• Sergey V. Bakurskiy,
• Igor I. Soloviev,
• Mikhail Yu. Kupriyanov,
• Maxim V. Tereshonok and
• Anatoli S. Sidorenko

Beilstein J. Nanotechnol. 2022, 13, 444–454, doi:10.3762/bjnano.13.37

• broadband group signal is extremely important. Also, probabilistic analysis is used in the consideration of stochastic processes [1][2][3][4], as a popular machine learning method for spatial interpolation of non-stationary and non-Gaussian data [5], as a central part of a compensation block to enhance the

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• following relations [9]: Here, f0(T,ε) is the Fermi distribution function, α and β are tensor indices, Ω is cell volume, and σαβ(ε) is the electrical conductivity tensor computed through Fourier interpolation of the band energies. We have evaluated these TE parameters under a constant relaxation time (τ

The role of convolutional neural networks in scanning probe microscopy: a review

• Ido Azuri,
• Irit Rosenhek-Goldian,
• Neta Regev-Rudzki,
• Georg Fantner and
• Sidney R. Cohen

Beilstein J. Nanotechnol. 2021, 12, 878–901, doi:10.3762/bjnano.12.66

• . The images indeed were able to recoup some of the hidden features, but seem to provide only very marginal improvement over simple bicubic interpolation. Luo et al. used a method called μ-scanning where, instead of scanning each pixel, full and consecutive scan lines are replaced by random line

• standard image analysis techniques such as interpolation in order to tweak out more information. Different types of switching were clearly grouped by principle components to capture changes in switching behavior at different temperatures and different curve types. A neural network was applied to these

Reducing molecular simulation time for AFM images based on super-resolution methods

• Zhipeng Dou,
• Jianqiang Qian,
• Yingzi Li,
• Rui Lin,
• Jianhai Wang,
• Peng Cheng and
• Zeyu Xu

Beilstein J. Nanotechnol. 2021, 12, 775–785, doi:10.3762/bjnano.12.61

• SRCNN is a representative method for deep learning super-resolution techniques and consists of three layers. This method uses bicubic interpolation as the preprocessing step and, then, extracts overlapping image blocks as high-dimensional vectors with the same dimension as the feature image through

• image simulation, the scanning step size of a low-resolution image is increased by two or three times. The simulated points of the AFM images are reduced to 1/4 and 1/9, respectively. Then the low-resolution image is expanded to the desired size through bicubic interpolation, which is denoted as X. The

• final simulated results. If pursuing quality, the BCS method could be used to achieve a balance between time and quality while more sampling points can ensure better reconstruction quality. Besides, researchers typically use nearest-neighbor interpolation for upscaling the training images for the scale

Extracting viscoelastic material parameters using an atomic force microscope and static force spectroscopy

• Cameron H. Parvini,
• M. A. S. R. Saadi and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2020, 11, 922–937, doi:10.3762/bjnano.11.77

• interpolation function (such as “interp1()” in MATLAB), which accepts a sample set of x-values (the Z-Sensor dataset), a sample set of y-values (the deflection dataset), and a set of “query points” to evaluate the interpolation with. The average Z-Sensor array created previously will act as the “input” (i.e

Quantitative determination of the interaction potential between two surfaces using frequency-modulated atomic force microscopy

• Nicholas Chan,
• Carrie Lin,
• Tevis Jacobs,
• Robert W. Carpick and
• Philip Egberts

Beilstein J. Nanotechnol. 2020, 11, 729–739, doi:10.3762/bjnano.11.60

• to match the spacing of the piezoactuator displacement between data points in experiments. This discretization eliminates the need for interpolation when performing the regression analysis described below. Information on the absolute tip–sample separation distance is not included in the experimental

Phase inversion-based nanoemulsions of medium chain triglyceride as potential drug delivery system for parenteral applications

• Eike Folker Busmann,
• Dailén García Martínez,
• Henrike Lucas and
• Karsten Mäder

Beilstein J. Nanotechnol. 2020, 11, 213–224, doi:10.3762/bjnano.11.16

• IC50 was determined by linear interpolation. Influence of the salinity of the aqueous phase on the phase inverson zone (PIZ) for the nanoemulsions at a composition of MCT/Kolliphor/NaCl solution (20:20:60) along with the nanoparticle diameter and the PDI of the resulting nanoemulsion. Ternary phase

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• exponential function is evaluated for a long list of relevant interatomic distances at the initialization of the simulation. Every time it needs to be calculated during runtime, a linear interpolation of the precalculated values around the given distance is used instead of calculating the exponential itself

Graphene–graphite hybrid epoxy composites with controllable workability for thermal management

• Idan Levy,
• Eyal Merary Wormser,
• Maxim Varenik,
• Matat Buzaglo,
• Roey Nadiv and
• Oren Regev

Beilstein J. Nanotechnol. 2019, 10, 95–104, doi:10.3762/bjnano.10.9

• shown in each panel. Phase diagram showing thermal conductivity (color map) and viscosity (black equi-viscosity lines) produced by interpolation of the experimental data in Figure 4a and 4b. The compositions of the samples used for functional tests (X and Y) are marked with circles. SEM micrographs of

Pattern generation for direct-write three-dimensional nanoscale structures via focused electron beam induced deposition

• Lukas Keller and
• Michael Huth

Beilstein J. Nanotechnol. 2018, 9, 2581–2598, doi:10.3762/bjnano.9.240

• leaving the edge’s surface at the top and at the side. However, we have been successful by implementing a linear interpolation (Manhattan distance) according to and A quadratic interpolation (Euclidean distance) which was our first guess, did not perform as well. Both Equation 5 and Equation 6 respect

• suitable values for xF and zF have been found. The result shown in Figure 7 has been achieved by using just the parameters xF, zF and a very simple, inclination-angle-dependent interpolation function for the growth speed sF (see Equation 5). As already stated by Winkler et al. [28] the deposition of flat

• section 2.1. 4.1 Physical context of the deposition speed sF sF is an interpolation of xF and zF dependent on the edge’s inclination angle. xF and zF, and accordingly sF merge several substrate-, precursor- and beam-parameter-dependent properties into one parameter. sF reflects the length increase per

Direct AFM-based nanoscale mapping and tomography of open-circuit voltages for photovoltaics

• Katherine Atamanuk,
• Justin Luria and
• Bryan D. Huey

Beilstein J. Nanotechnol. 2018, 9, 1802–1808, doi:10.3762/bjnano.9.171

• field of view, resulting in an estimated average milling rate error better than ±5 nm per image frame. Of course a more sophisticated 3D interpolation, based on the true (x, y, z) coordinates of each acquired pixel, can be implemented for property maps at even more precise depths or cross sections [26

The electrical conductivity of CNT/graphene composites: a new method for accelerating transmission function calculations

• Olga E. Glukhova and
• Dmitriy S. Shmygin

Beilstein J. Nanotechnol. 2018, 9, 1254–1262, doi:10.3762/bjnano.9.117

• (CNTs)/graphene. The electrical conductance of different models of this material was calculated in two mutually perpendicular directions. Regularities in resistance values were found. Keywords: carbon composites; electronic properties; interpolation; quantum transport; transmission function

• eliminate the step-like form of the averaged transmission function, we interpolate the function T(E) between two neighbouring points of the reciprocal lattice. Figure 2a shows step plots of T(E) for three different numbers ky. In general, independently of ky, interpolation for each point of the polygonal

• ): Figure 3a, top – before the interpolation procedure (there are additional points obtained by interval-halving technique); Figure 3a, bottom – after applying the constructed interpolating function T1(E, ky). The step-like behaviour of the function T(E) has disappeared everywhere, except for the region

Electrical properties of a liquid crystal dispersed in an electrospun cellulose acetate network

• Doina Manaila Maximean,
• Octavian Danila,
• Pedro L. Almeida and
• Constantin Paul Ganea

Beilstein J. Nanotechnol. 2018, 9, 155–163, doi:10.3762/bjnano.9.18

• interpolation. The reactive part of the impedance plays an important role in determining the components of the equivalent electrical model, and it is presented in Figure 8 for different temperatures. The curves were obtained by interpolation of the raw data. The spectra of the two impedance components, Z′ and Z

Hyperthermic intracavitary nanoaerosol therapy (HINAT) as an improved approach for pressurised intraperitoneal aerosol chemotherapy (PIPAC): Technical description, experimental validation and first proof of concept

• Daniel Göhler,
• Stephan Große,
• Alexander Bellendorf,
• Thomas Albert Falkenstein,
• Mehdi Ouaissi,
• Jürgen Zieren,
• Michael Stintz and
• Urs Giger-Pabst

Beilstein J. Nanotechnol. 2017, 8, 2729–2740, doi:10.3762/bjnano.8.272

• exhaust HEPA filter before and after HINAT-LAU operation. For the given postmortem pig capnoperitonea with a capnoperitonal volume of about 2 L, a peritoneal deposition efficiency of 86 wt % was determined for 1 bar HINAT-LAU system pressure and 47 wt % for 3 bar. A linear interpolation between the given

Fabrication of gold-coated PDMS surfaces with arrayed triangular micro/nanopyramids for use as SERS substrates

• Jingran Zhang,
• Yongda Yan,
• Peng Miao and
• Jianxiong Cai

Beilstein J. Nanotechnol. 2017, 8, 2271–2282, doi:10.3762/bjnano.8.227

• smoothed using a Savitzky–Golay filter with a third-order polynomial and a smooth window size of 13. Second, the baseline of the Raman spectra was adjusted by subtracting a spline interpolation using WiRE 3.4 software. Figure 6 shows the Raman spectra of R6G molecules on a PDMS substrate coated with a 10

A review of demodulation techniques for amplitude-modulation atomic force microscopy

• Michael G. Ruppert,
• David M. Harcombe,
• Michael R. P. Ragazzon,
• S. O. Reza Moheimani and
• Andrew J. Fleming

Beilstein J. Nanotechnol. 2017, 8, 1407–1426, doi:10.3762/bjnano.8.142

• still challenging. By writing out the sum of the discrete-time integral using a trapezoidal interpolation method [41], it can be seen that the full-period integration can be directly realized with an (n + 1)-tap FIR filter with coefficients [1, 2, 2, … 2, 1] as schematically shown in Figure 10. The

• fs is much higher than fc, the frequency response of the interpolation filter can be neglected. It is clear that if the integration window length is chosen to be integer multiples of the oscillation period, the sinc filter will have zeros at the harmonics of the oscillation frequency. If the

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

• Piotr Urbaszek,
• Agnieszka Gajewicz,
• Celina Sikorska,
• Maciej Haranczyk and
• Tomasz Puzyn

Beilstein J. Nanotechnol. 2017, 8, 752–761, doi:10.3762/bjnano.8.78

• whether a predicted model response is an effect of interpolation (compound within the AD) or extrapolation (compound outside the AD) of the model [31][32]. The Insubria graph is available in Supporting Information File 1 (Figure S1) and proves that all of the congeners from training and validation sets

Grazing-incidence optical magnetic recording with super-resolution

• Gunther Scheunert,
• Sidney. R. Cohen,
• René Kullock,
• Ryan McCarron,
• Katya Rechev,
• Ifat Kaplan-Ashiri,
• Ora Bitton,
• Paul Dawson,
• Bert Hecht and
• Dan Oron

Beilstein J. Nanotechnol. 2017, 8, 28–37, doi:10.3762/bjnano.8.4

• tips, allowing a resolution of features as small as 50 nm. For magnetic imaging two MFM modes were in use: standard two-pass scans (50 nm lift from the topography measured on the first scan on second pass, 20 nm amplitude) and plane scans performed over a plane surface formed by interpolation of a