Hartree–Fock interaction in superconducting condensate fractals

• Edward G. Nikonov,
• Yajiang Chen,
• Mauro M. Doria and
• Arkady A. Shanenko

Beilstein J. Nanotechnol. 2025, 16, 2177–2182, doi:10.3762/bjnano.16.150

• units of tB). Our calculations are performed away from the half-filling as this regime was shown to produce a uniform electronic distribution in Fibonacci chains [22], where the HF potential does not alter superconducting properties. Here, we adopt an electron density of ne = 0.5. Our qualitative

Electron transport through nanoscale multilayer graphene and hexagonal boron nitride junctions

• Aleksandar Staykov and
• Takaya Fujisaki

Beilstein J. Nanotechnol. 2025, 16, 2132–2143, doi:10.3762/bjnano.16.147

• ) method combined with density functional theory (DFT) to compare electron transport through several layers of nanoscale graphene and hexagonal boron nitride (h-BN). Calculations were performed for one to six layers, corresponding to thicknesses of 0.5–3.0 nm, respectively. Electron transport was computed

• [22]. The electron tunneling through ultrathin h-BN crystalline barriers was investigated recently with experimental techniques showing exponential decay of the current with the number of layers [23]. Accurate density functional theory (DFT) calculations demonstrated the bandgap change in one to eight

• All calculations in this study are performed with NEGF combined with LCAO DFT as implemented in the QantumWise ATK software package [29]. We use the Perdew–Burke–Ernzerhof (PBE) functional [30] combined with the Fritz-Haber-Institut (FHI) pseudopotentials. A single-zeta polarized basis set was used

Molecular and mechanical insights into gecko seta adhesion: multiscale simulations combining molecular dynamics and the finite element method

• Yash Jain,
• Saeed Norouzi,
• Tobias Materzok,
• Stanislav N. Gorb and
• Florian Müller-Plathe

Beilstein J. Nanotechnol. 2025, 16, 2055–2076, doi:10.3762/bjnano.16.141

• orientations with their substrates were simulated in 16 parallel MD calculations. The skeleton of our multiscale seta was created by distributing branching points along two parabolas (Figure 3) as described by Sauer and colleagues [21]. Figure 3 illustrates the construction of the seta FE mesh. The seta was

• element mesh with nodes, is the continuum domain; and the overlapping grey region, which includes coupling components such as anchor points (APs) and harmonic springs, is the bridging domain. Calculations alternate between MD and FEM. The finite element mesh and anchor points (see subsection “Anchor

The cement of the tube-dwelling polychaete Sabellaria alveolata: a complex composite adhesive material

• Emilie Duthoo,
• Aurélie Lambert,
• Pierre Becker,
• Carla Pugliese,
• Jean-Marc Baele,
• Arnaud Delfairière,
• Matthew J. Harrington and
• Patrick Flammang

Beilstein J. Nanotechnol. 2025, 16, 1998–2014, doi:10.3762/bjnano.16.138

• well as their high phosphorus content [9]. In S. alveolata, TEM revealed an identical lamellar structure between inclusions and spheroids. The link between these two structures is also corroborated by simple volume calculations (i.e., the volume of the largest inclusions equals the volume of the cortex

Mechanical property measurements enabled by short-term Fourier-transform of atomic force microscopy thermal deflection analysis

• Thomas Mathias,
• Roland Bennewitz and
• Philip Egberts

Beilstein J. Nanotechnol. 2025, 16, 1952–1962, doi:10.3762/bjnano.16.136

• damping from the ambient environment is not accounted for in Equation 1 and may also be responsible for a small percentage of the difference between the two calculations of the spring constants. However, our results highlight that the measurement of the cantilever’s plan-view dimensions and using these

• dimensions in the determination of the Sader spring constant or other calculations of the normal spring constant are important. Finally, it has been demonstrated that the Sader method can consistently show a difference compared with the thermal noise method used above, particularly for soft cantilevers as

• used in this study [25]. We take the Sader spring constant, which has been widely used in other studies and is less sensitive to variations in the calculated cantilever sensitivity [25], as the spring constant of all cantilevers in the calculations in subsequent sections of this manuscript. Figure 2d

Further insights into the thermodynamics of linear carbon chains for temperatures ranging from 13 to 300 K

• Alexandre Rocha Paschoal,
• Thiago Alves de Moura,
• Juan S. Rodríguez-Hernández,
• Carlos William de Araujo Paschoal,
• Yoong Ahm Kim,
• Morinobu Endo and
• Paulo T. Araujo

Beilstein J. Nanotechnol. 2025, 16, 1818–1825, doi:10.3762/bjnano.16.125

• data. The inset shows a representative case at T = 700 K for , as discussed in the text and in [30]. Supporting Information Supporting Information File 12: Additional figures and calculations. Funding This material is based upon work supported by the National Science Foundation under Grant No

Multifunctional anionic nanoemulsion with linseed oil and lecithin: a preliminary approach for dry eye disease

• Niédja Fittipaldi Vasconcelos,
• Almerinda Agrelli,
• Rayane Cristine Santos da Silva,
• Carina Lucena Mendes-Marques,
• Isabel Renata de Souza Arruda,
• Priscilla Stela Santana de Oliveira,
• Mércia Liane de Oliveira and
• Giovanna Machado

Beilstein J. Nanotechnol. 2025, 16, 1711–1733, doi:10.3762/bjnano.16.120

• determined by electrophoretic mobility using the same instrument at 25 °C. Calculations were based on the Smoluchowski model. All measurements were performed in triplicate and expressed as mean ± standard deviation. pH Value The pH value of the pre-formulation and nanoformulations was measured using a

Ambient pressure XPS at MAX IV

• Mattia Scardamaglia,
• Ulrike Küst,
• Alexander Klyushin,
• Rosemary Jones,
• Jan Knudsen,
• Robert Temperton,
• Andrey Shavorskiy and
• Esko Kokkonen

Beilstein J. Nanotechnol. 2025, 16, 1677–1694, doi:10.3762/bjnano.16.118

• = 660 eV) core levels corresponding to the same conditions as in (a); red vertical lines indicate the binding energies obtained for the optimized O2H–H2O complex on CoTPyP/GR from ab initio DFT calculations for different O 1s core levels, as labeled in (e): 1 − physisorbed/ wetting water, 2 − OOH, 3

Energy spectrum and quantum phase transition of the coupled single spin and an infinitely coordinated Ising chain

• Seidali Seidov,
• Natalia Pugach and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2025, 16, 1668–1676, doi:10.3762/bjnano.16.117

• and off-diagonal, so its contribution will be of fourth order in . Thus, up to the second order in , the energy E of the whole system is defined by the following equation: from which follows Also, from these calculations follows that the eigenstates are . One might wonder why there is no contribution

• = 0 extremum is a minimum in the θ direction, and the second derivative of ε+(θ,φ) with respect to θ is positive. Otherwise, the said extremum is a maximum and the stable phase is the broken symmetry one. When carrying out the calculations, we should choose the θ = π solution of the equation sinθ = 0

• calculations. In Figure 5, the phase diagram, obtained numerically, is presented on the plane for fixed values of the rest of the parameters. Results and Discussion We have theoretically studied the infinitely coordinated Ising chain, coupled to a single external spin. We have written down the effective

Modeling magnetic properties of cobalt nanofilms used as a component of spin hybrid superconductor–ferromagnetic structures

• Aleksey Fedotov,
• Olesya Severyukhina,
• Anastasia Salomatina and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2025, 16, 1557–1566, doi:10.3762/bjnano.16.110

• small nanoscale system (500 atoms) consisting of cobalt atoms was solved. The purpose of this stage of computational experiment was to check the convergence of the solution and compare the obtained data with the results of other studies. The performed calculations and satisfactory correspondence to the

• are known. Analysis of magnetic moments of atoms mutually ordered as a result of modeling has shown that, for some cases of calculations for thin films of cobalt, the formation of Neel domain walls is typical [32][33][34]. An illustration of the resulting Neel domain wall is given in Figure 7, which

Influence of laser beam profile on morphology and optical properties of silicon nanoparticles formed by laser ablation in liquid

• Natalie Tarasenka,
• Vladislav Kornev,
• Alena Nevar and
• Nikolai Tarasenko

Beilstein J. Nanotechnol. 2025, 16, 1533–1544, doi:10.3762/bjnano.16.108

• peak fluence in the central lobe can be calculated as [31][32]: where Ein is the incident Gaussian pulse energy (80 mJ per pulse) and ω0 is e−2 radius of the incident Gaussian beam (3 mm). Following these calculations, the fluence was calculated to be 84.9 J·cm−2. Morphology, phase composition, and

Laser processing in liquids: insights into nanocolloid generation and thin film integration for energy, photonic, and sensing applications

• Akshana Parameswaran Sreekala,
• Pooja Raveendran Nair,
• Jithin Kundalam Kadavath,
• Bindu Krishnan,
• David Avellaneda Avellaneda,
• M. R. Anantharaman and
• Sadasivan Shaji

Beilstein J. Nanotechnol. 2025, 16, 1428–1498, doi:10.3762/bjnano.16.104

The role of biochar in combating microplastic pollution: a bibliometric analysis in environmental contexts

• Tuan Minh Truong Dang,
• Thao Thu Thi Huynh,
• Guo-Ping Chang-Chien and
• Ha Manh Bui

Beilstein J. Nanotechnol. 2025, 16, 1401–1416, doi:10.3762/bjnano.16.102

• interactions in soil [31]. Biochar properties The physical and chemical properties of biochar depend significantly on the composition of its feedstock [46]. Molecular model calculations and quantum chemistry analyses suggest that biochar derived from wood exhibits superior physical properties, such as porosity

Chitosan nanocomposite containing rotenoids: an alternative bioinsecticidal approach for the management of Aedes aegypti

• Maria A. A. Bertonceli,
• Vitor D. C. Cristo,
• Ivo J. Vieira,
• Francisco J. A. Lemos,
• Arnoldo R. Façanha,
• Raimundo Braz-Filho,
• Gustavo V. T. Batista,
• Luis G. M. Basso,
• Sérgio H. Seabra,
• Thalya S. R. Nogueira,
• Felipe F. Moreira,
• Arícia L. E. M. Assis,
• Antônia E. A. Oliveira and
• Kátia V. S. Fernandes

Beilstein J. Nanotechnol. 2025, 16, 1197–1208, doi:10.3762/bjnano.16.88

• for concentration calculations. Larvicidal activity assay The larvicidal assay was conducted according to the standards established by the World Health Organization [39] with adaptations [14]. Starting from an initial stock solution (10 mg nanoparticles/mL in water-diluted vinegar [to reach a 0.08

• % acetic acid concentration]), the nanoparticles were further diluted in ultrapure water to prepare concentrations of 50, 100, and 200 ppm of rotenoids, based on calculations obtained by HPLC. Vinegar, an easily accessible source of acetic acid, was employed because chitosan is a water-insoluble

Electronic and optical properties of chloropicrin adsorbed ZnS nanotubes: first principle analysis

• Prakash Yadav,
• Boddepalli SanthiBhushan and
• Anurag Srivastava

Beilstein J. Nanotechnol. 2025, 16, 1184–1196, doi:10.3762/bjnano.16.87

• the axis of the nanotube. A density mesh cutoff of 150 Rydberg was applied to define the real-space grid for energy calculations. The ZnS NT model, consisting of 36 atoms periodically arranged along the Z-direction, was structurally optimized to achieve geometric and energetic stability. Optimization

• , and projected density of states (DOS) calculations. This analysis provides critical insights into how the adsorption of CP molecules affects the electronic behavior of the NT. The band structure and DOS profile for pristine ZnS NT and CP-adsorbed ZnS NT in orientations A, B, C, and D are shown in

Transfer function of an asymmetric superconducting Gauss neuron

• Fedor A. Razorenov,
• Aleksander S. Ionin,
• Nikita S. Shuravin,
• Liubov N. Karelina,
• Mikhail S. Sidel’nikov,
• Sergey V. Egorov and
• Vitaly V. Bol’ginov

Beilstein J. Nanotechnol. 2025, 16, 1160–1170, doi:10.3762/bjnano.16.85

• [17][18], we get t = 0.2. Calculations based on Equation 52 give a similar shape of the TF (compared to Figure 6a) at ϕb = 0.3π. Thus, experimental results correspond to the expected ones, and a quantitative analysis shall be the subject of our subsequent publications. The problem with cross-talk

• ). Some methods of suppressing this interaction are discussed in [26]. The simplest ones include increasing the size of the screen and creating a reverse CL that is not coupled to the neuron (except screen-mediated coupling) and carries the control current in the opposite direction. Calculations show that

Crystalline and amorphous structure selectivity of ignoble high-entropy alloy nanoparticles during laser ablation in organic liquids is set by pulse duration

• Robert Stuckert,
• Felix Pohl,
• Oleg Prymak,
• Ulrich Schürmann,
• Christoph Rehbock,
• Lorenz Kienle and
• Stephan Barcikowski

Beilstein J. Nanotechnol. 2025, 16, 1141–1159, doi:10.3762/bjnano.16.84

• on density functional theory calculations of binding energies and machine learning algorithms for an efficient catalyst design [15][17][19]. The synthesis of HEA NPs has been realized by many methods, including carbothermal shock synthesis (CTS) [20][21], chemical reduction [22][23], fast-moving bed

Towards a quantitative theory for transmission X-ray microscopy

• James G. McNally,
• Christoph Pratsch,
• Stephan Werner,
• Stefan Rehbein,
• Andrew Gibbs,
• Jihao Wang,
• Thomas Lunkenbein,
• Peter Guttmann and
• Gerd Schneider

Beilstein J. Nanotechnol. 2025, 16, 1113–1128, doi:10.3762/bjnano.16.82

• . Supporting Information File 1 contains detailed descriptions for all other model calculations. We validated the code for computing the fields and for the pc-Mie model Equations 12 and 13 by comparing results for several approaches including numerical integration by the trapezoidal rule, numerical

Soft materials nanoarchitectonics: liquid crystals, polymers, gels, biomaterials, and others

• Katsuhiko Ariga

Beilstein J. Nanotechnol. 2025, 16, 1025–1067, doi:10.3762/bjnano.16.77

Time-resolved probing of laser-induced nanostructuring processes in liquids

• Maximilian Spellauge,
• David Redka,
• Mianzhen Mo,
• Changyong Song,
• Heinz Paul Huber and
• Anton Plech

Beilstein J. Nanotechnol. 2025, 16, 968–1002, doi:10.3762/bjnano.16.74

• melting point, melting sets in. The amount of molten material is given by the additional available energy beyond the heat capacity in the solid state to account for latent heat of melting [47][105], see calculations shown in Figure 6B. After full melting, the temperature of the particle will increase

• transient absorption, first through plasmon dampening and with increasing bubble size through the increase in scattering once the bubble reaches some 100 nm in diameter. A quantitative analysis of the change of the TAS signal as compared to Mie calculations can in some cases even reproduce the bubble

Shape, membrane morphology, and morphodynamic response of metabolically active human mitochondria revealed by scanning ion conductance microscopy

• Eric Lieberwirth,
• Anja Schaeper,
• Regina Lange,
• Ingo Barke,
• Simone Baltrusch and
• Sylvia Speller

Beilstein J. Nanotechnol. 2025, 16, 951–967, doi:10.3762/bjnano.16.73

• mitochondria; S3: Calculated difference images of a MG-63 osteoblast, metabolically active, isolated mitochondria, and a 3 μm microsphere, as well as further calculations to visualise the edge memory effect; S4: Additional observations at metabolically active mitochondria; S5: Connection of ζ-potential and

Characterization of ion track-etched conical nanopores in thermal and PECVD SiO₂ using small angle X-ray scattering

• Shankar Dutt,
• Rudradeep Chakraborty,
• Christian Notthoff,
• Pablo Mota-Santiago,
• Christina Trautmann and
• Patrick Kluth

Beilstein J. Nanotechnol. 2025, 16, 899–909, doi:10.3762/bjnano.16.68

• calculations for PECVD SiO2 thin films used values for the density and composition from our previous study [47]. In both layers, the projected ranges when irradiated with 185 and 89 MeV Au ions were ≈20 μm and ≈14 μm, respectively, whereas the projected ranges for thermal and PECVD SiO2 irradiated with 1.6 GeV

Synchrotron X-ray photoelectron spectroscopy study of sodium adsorption on vertically arranged MoS₂ layers coated with pyrolytic carbon

• Alexander V. Okotrub,
• Anastasiya D. Fedorenko,
• Anna A. Makarova,
• Veronica S. Sulyaeva,
• Yuliya V. Fedoseeva and
• Lyubov G. Bulusheva

Beilstein J. Nanotechnol. 2025, 16, 847–859, doi:10.3762/bjnano.16.64

• (according to calculations above 1.75 Na per unit MoS2), the intercalate decomposes into amorphous Na2S and Mo; this reaction occurs at potentials below 0.8 V vs Na/Na+ [3]. The reaction products cannot be converted back to MoS2 due to the strong Na–S bonding [5]. The irreversible conversion reaction

• carbon component to MoS2, as shown by density functional theory (DFT) calculations for the MoS2/graphene heterostructure [44][45]. According to the DFT calculations, the changes observed in the PyC-MoS2 spectrum between the π* and σ* resonances may result from the interaction of the π electrons of carbon

Supramolecular hydration structure of graphene-based hydrogels: density functional theory, green chemistry and interface application

• Hon Nhien Le,
• Duy Khanh Nguyen,
• Minh Triet Dang,
• Huyen Trinh Nguyen,
• Thi Bang Tam Dao,
• Trung Do Nguyen,
• Chi Nhan Ha Thuc and
• Van Hieu Le

Beilstein J. Nanotechnol. 2025, 16, 806–822, doi:10.3762/bjnano.16.61

• theory modeling (DFT) and dispersion energy correction functional (DFT-D3). The theoretical work aimed to elucidate the relationship between water intercalation and intersheet binding energy in quantum mechanical level. The computational calculations quantified intersheet distance, van der Waals force

• described in the results and discussion. Methods Computation method of density functional theory First-principles calculations based on DFT were conducted using the Vienna ab initio simulation software (VASP) and a high-performance computing system (HPC). The projector-augmented wave method (PAW) was

• implemented in electronic structure calculations. Generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE) was used for describing exchange-correlation energy of electron–electron interactions. The correction of van der Waals dispersion energy was applied using the DFT-D3 method proposed by

Thickness dependent oxidation in CrCl₃: a scanning X-ray photoemission and Kelvin probe microscopies study

• Shafaq Kazim,
• Rahul Parmar,
• Maryam Azizinia,
• Matteo Amati,
• Muhammad Rauf,
• Andrea Di Cicco,
• Seyed Javid Rezvani,
• Dario Mastrippolito,
• Luca Ottaviano,
• Tomasz Klimczuk,
• Luca Gregoratti and
• Roberto Gunnella

Beilstein J. Nanotechnol. 2025, 16, 749–761, doi:10.3762/bjnano.16.58

• the halides. This has been supported by self-consistent band structure calculations by Antoci and Mihich [7], which introduced spin degeneracy, demonstrating that CrCl3 and CrBr3 behave as metallic system because of the prominent role of the 3d states near Fermi level. In our previous publications [8

• confirmed by the high energy of Cl vacancies found by total energy calculations [9]. Kelvin probe force microscopy (KPFM) measurements One look at the surface potential of the samples could complement our analysis. Figure 8a,c shows topographic maps and the corresponding thickness profiles of CrCl3 flakes