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

• dynamics and quantum chemistry calculations [23][24]. Even more significant has been the impact of GPU computing on AI. GPUs are inherently designed for parallel processing, making them exceptionally well-suited for the demanding calculations and massive data throughput required in AI tasks. Accordingly

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

• confirmed by calculations for iron particles under irradiation. Substances characterized by high vacancy migration energy, small diffusion coefficients of defects, and low temperatures of first-order phase transitions can serve as suitable candidates for radiation-induced phase transitions in nanosystems

• deficiency in theoretical descriptions, particularly regarding thermodynamic calculations, which could elucidate the phase stability and radiation stability of nanodispersed particles under irradiation. In essence, there is a lack of robust theory to inform studies of HDCMs under irradiation. The authors

• factors in a comprehensive thermodynamic approximation. As our model system, we selected a spherical nanoscale particle in an inert medium, for which we utilized the parameters necessary for calculations. Our aim is to investigate the effects of powder dispersion, surface energies of phases, and vacancy

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

• functional theory (DFT) calculations to investigate the modification of the electronic properties of graphene through strain engineering [33]. They found that isotropic and biaxial strains cannot open graphene’s bandgap [33]. In contrast, the presence of biaxial strain and compression along zig-zag (11%) and

• , using first-principles calculations, named ψ-graphene [16]. It is a flat sheet of 5,6,7-membered carbon rings that is dynamically and thermally stable [16][38]. It can be constructed from the short-chain hydrocarbon s-indacene and has the chemical formula C12H8 [16]. Because of the absence of a bandgap

• detailed density functional theory calculations with dispersion correction and on-site Coulomb interaction (DFT(D) + U) to investigate CO2 activation on ψ-graphene and its hydrogenated forms for their application in the electrochemical conversion of CO2 [43]. Faghihnasiri et al. have performed DFT

Investigation of Hf/Ti bilayers for the development of transition-edge sensor microcalorimeters

• Victoria Y. Safonova,
• Anna V. Gordeeva,
• Anton V. Blagodatkin,
• Dmitry A. Pimanov,
• Anton A. Yablokov and
• Andrey L. Pankratov

Beilstein J. Nanotechnol. 2024, 15, 1353–1361, doi:10.3762/bjnano.15.108

• is determined mainly by the noise of the SQUID. The energy resolution δE of the TES is expected to be 0.01 eV according to the calculations based on Equation 2 and Equation 3. The ultimate energy resolution of the TES, provided that a low-noise SQUID is used (current noise of the order 1 pA/Hz1/2

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• modeling, including reactive classical molecular dynamics and ab initio calculations, we reveal that TA preferentially binds to the most reactive sites on GO surfaces via the oxygen-containing groups or the carbon matrix; van der Waals interaction forces dominate the binding energy. TA exhibits a dose

• are useful to predict and interpret experimental results. We performed, therefore, a multilevel study with different theory levels; reactive classical molecular dynamics enabled the exploration of the chemical and conformational changes of TA and GO, whereas ab initio calculations provided information

• surface of a GO flake in an aqueous environment. This allowed us to explore the chemical and conformational changes occurring in TA and GO. Additionally, ab initio calculations were conducted to investigate the electronic properties of the system, including the identification of the most reactive sites on

Dual-functionalized architecture enables stable and tumor cell-specific SiO₂NPs in complex biological fluids

• Iris Renata Sousa Ribeiro,
• Raquel Frenedoso da Silva,
• Romênia Ramos Domingues,
• Adriana Franco Paes Leme and
• Mateus Borba Cardoso

Beilstein J. Nanotechnol. 2024, 15, 1238–1252, doi:10.3762/bjnano.15.100

• at 100 °C and the percentages of carbon, nitrogen, and hydrogen were obtained. It is noteworthy that only the nitrogen percentages were considered for the calculations. The elemental composition of the NP surface was obtained using a K-Alpha XPS (Thermo Fisher Scientific) which operates with Al Kα X

• 1.0 mg·mL–1) and later used for the quantification of captured SiO2NPs-ZW-FO. The calculations were performed using the value obtained at the maximum of the emission band. Stability of SiO2NPs in cell culture medium and human plasma Dynamic light scattering (DLS) measurements were performed to

• . One-way and two-way analysis of variance (ANOVA) and Tukey’s test were used to compare three or more parametric data. Differences were considered significant when p < 0.05. All statistical calculations were carried out using the R program version 3.6.2 (R Development Core Team, 2019). Results and

Enhanced catalytic reduction through in situ synthesized gold nanoparticles embedded in glucosamine/alginate nanocomposites

• Chi-Hien Dang,
• Le-Kim-Thuy Nguyen,
• Minh-Trong Tran,
• Van-Dung Le,
• Nguyen Minh Ty,
• T. Ngoc Han Pham,
• Hieu Vu-Quang,
• Tran Thi Kim Chi,
• Tran Thi Huong Giang,
• Nguyen Thi Thanh Tu and
• Thanh-Danh Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1227–1237, doi:10.3762/bjnano.15.99

• and 3.60 keV confirmed the presence of gold and calcium in the sample [36][37]. The identification of calcium reaffirms the formation of cross-links within the nanocomposite. Calculations revealed an average gold fraction of 17.4% (w/w) in the nanocomposite. This high concentration of gold

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• ) is obtained as the reference density ρ0 perturbed by density fluctuations δρ, that is, For all calculations within DFTB3, the 3OB parameter set was used [41]. To carry out the global optimization procedure, Balloon 1.8.2 [42] and DFTB+ 17.1 [40] were used for the initial conformational study by

• computed as −5.978 eV and that of the LUMO as −4.221 eV at the DFTB3 level. In comparison, the B3PW91 method yielded −6.116 and −3.242 eV, respectively. Thus, to consider the models obtained here, it is recommended to use DFTB3 to compute the electronic and energetic properties instead of DFT calculations

• commonly used for breast cancer chemotherapy modified with fullerene derivatives as drug nanocarriers was carried out. The CXCR7 protein was selected as a target for molecular docking calculations; the drugs were studied in the isolated form and modified with C60 fullerene and with the water-soluble C60

Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices

• Anup Shrivastava,
• Shivani Saini,
• Dolly Kumari,
• Sanjai Singh and
• Jost Adam

Beilstein J. Nanotechnol. 2024, 15, 1153–1169, doi:10.3762/bjnano.15.94

• –k dispersion reveals the investigated material’s key electronic properties. The calculations reveal a direct bandgap of 1.12 eV for monolayer Ge2Se2. We further extract critical optical parameters using the Kubo–Greenwood formalism and Kramers–Kronig relations. A significantly large absorption

• ][50][51], while all the simulation parameters for Ge2Se2 have been derived from the DFT calculations as discussed in the previous section. All simulation parameters are summarized in Table 1 Performance estimation Using the proposed model, we have estimated the performance of the solar cell in terms

• parameter of 0.1 and mixing parameters of 25%. An ultrasoft, scalar relativistic pseudopotential of Troullier–Martins type [71] has been used to model the core corrections in the calculations. The valence electronic configuration for Ge and Se is taken as 4s24p23d10 and 4s24p43d10, respectively, and all

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

• need for extensive calculations or software utilization, unlike quantum chemical descriptors. In our earlier work, we have proposed seven and sixteen descriptors, which were classified as first- and second-generation periodic table descriptors, respectively [31][34]. In this study, we have proposed

• performing the model’s calculations 100 times by rearranging the dependent variables while maintaining the original independent variables constant [39]. A Y-randomization study has been performed employing “MLR Y-Randomization Test 1.2”, available at https://teqip.jdvu.ac.in/QSAR_Tools/. Following the Y

• -generation periodic table descriptors has demonstrated that even in the absence of complex quantum chemical calculations, we can achieve high predictive accuracy. This simplification of the descriptor calculation process not only makes the approach more accessible. It also significantly reduces the

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

• density functional theory calculations, which verify that the maps reflect the doping of the nanoribbons. Our results help to understand the relation between atomic structure and electronic properties both in high-resolution images and in the distance dependence of the LCPD. Keywords: graphene

• . Variations in the measurement reveal local work function differences, which are ascribed to the Fermi level shift resulting from the charge transfer between the GNR and the Au substrate. Our results indicate that GNRs are positively charged compared to Au. This is confirmed by calculations and by distance

• were covered by Au from the sample surface because of tip–sample interactions as we have observed a tip–sample contact prior to taking the data used here. All calculations were done using the Vienna Ab initio Simulation Package [28][29] (vasp-5.4.4) with the PBE functional [30] and a projector

Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP

• Sree Satya Bharati Moram,
• Chandu Byram and
• Venugopal Rao Soma

Beilstein J. Nanotechnol. 2024, 15, 1054–1069, doi:10.3762/bjnano.15.86

• recorded SERS spectra, after which SERS calculations were undertaken. Results and Discussion Characterization Optical absorption studies of as-synthesized nanoparticles The absorbance measurements were carried out on metallic Ag, Au, and Ag/Au NPs prepared using ps LASiS in both DW and aqueous NaCl

Bolometric IR photoresponse based on a 3D micro-nano integrated CNT architecture

• Yasameen Al-Mafrachi,
• Sandeep Yadav,
• Sascha Preu,
• Jörg J. Schneider and
• Oktay Yilmazoglu

Beilstein J. Nanotechnol. 2024, 15, 1030–1040, doi:10.3762/bjnano.15.84

• for the signal amplitude to rise from 10% to 90% of the maximum value) was found to be a ≈0.15 ms for both samples. Noise measurement In addition to the calculations of TCR, Gth, and responsivity, noise voltage Vn measurements were performed to evaluate the noise characteristics of the new CNT

• , the NEP value will be improved with increased ℜV, allowing for the detection of weaker IR signals. These calculations indicate that the new CNT microbolometer could achieve superior performance in optimized micro-nano architectures with more efficient absorber region and under vacuum measurement

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• clusters occurs above the trimer cluster. Small calcium clusters (2–5) have been investigated using first-principles calculations incorporating the electron correlation effects [4][5][6][7]. In 3D cluster structures, it can be used in the manufacturing of coating materials, which is useful for high

• ONCV-type multi-projector pseudopotentials for the description of the core ions, which is used in our calculation as provided by the SG15 library [23]. We have therefore set the energy cutoff as 100 Ry for better accuracy. The double-ζ plus polarization (DZP) basis set was used in ABACUS calculations

• data for DZP and TZDP basis sets, which were tested for various isomers of Be and Mg clusters. These results have shown that the basis sets are well converged and even DZP is sufficient to obtain reliable results [15]. To study the energetics of Can clusters, we used the G0W0 calculations in the FHI

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

• complexity of inorganic materials and, in place of structural features, focus on electronic features. In this regard, several descriptors were obtained from quantum mechanics (QM) calculations of small clusters or periodic models [26][27][28][29][30]. Although cluster-calculated QM descriptors are inherently

• reference parameters by empirical formulas [31]. Additionally, QM calculations can be performed in very simplified models that only describe a part of the material, such as single metal atom, to calculate the enthalpy of formation of the cation [26]. However, there is an alternative, simplified way of

• ), properties such as the ionization potential, the electron affinity, the absolute electronegativity and the absolute hardness, as well as the adsorption energy of the metal have been used (using literature values or QM calculations) [47][48][49][50]. In those cases, the descriptors were obtained for a single

Investigation on drag reduction on rotating blade surfaces with microtextures

• Qinsong Zhu,
• Chen Zhang,
• Fuhang Yu and
• Yan Xu

Beilstein J. Nanotechnol. 2024, 15, 833–853, doi:10.3762/bjnano.15.70

• explore the drag reduction performance and mechanism of microtexture. The conclusions are as follows: (1) A simplified simulation method is proposed from the whole impeller to a single impeller blade, establishing the relationship between plane and surface. Theoretical calculations and numerical

Synthesis of silver–palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

• Maria J. Martínez-Carreón,
• Francisco Solís-Pomar,
• Abel Fundora,
• Claudio D. Gutiérrez-Lazos,
• Sergio Mejía-Rosales,
• Hector N. Fernández-Escamilla,
• Jonathan Guerrero-Sánchez,
• Manuel F. Meléndrez and
• Eduardo Pérez-Tijerina

Beilstein J. Nanotechnol. 2024, 15, 808–816, doi:10.3762/bjnano.15.67

• condensación en gas inerte”, Universidad Autónoma de Nuevo León, 2019). The authors acknowledge the support from Alvaro Mayoral from UNIZAR for the TEM observations. Calculations were performed in the DGCTIC-UNAM Supercomputing Center, under the projects LANCADUNAM-DGTIC-368 and LANCAD-UNAM-DGTIC-382. Funding

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• and support the interpretation of data by quantum chemical calculations. This way, both the dissociative ionization and dissociative electron attachment fragmentation channels are characterized. Considerable differences in the degree of precursor fragmentation in these two channels are observed

• experimental setups are combined with quantum chemical calculations to provide information about ligand loss pathways. The results are brought into context with the deposition experiments of Boeckers and coworkers [8]. Methods Synthesis of Fe(CO)4(C4H6O2) General considerations All reactions were carried out

• set to around 100 (M/ΔM). DFT calculations DFT-based structure optimization calculations have been performed using Gaussian 16 software [30]. All calculations were conducted using the commonly employed hybrid functional B3LYP [31] with a 6-31++G(d,p) [32][33] basis set and included the GD3 empirical

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

• sputtering of a multilayer substrate under FIB irradiation. The results of the calculations for narrow trenches and rectangular boxes with varying aspect ratios were compared with cross-sectional scanning transmission electron microscopy (STEM) images of experimental test structures fabricated in the silicon

• on evaluating the shape of milled dot and line structures with different depths. Numerical calculations Equation 1 was solved numerically on a primary three-dimensional regular rectangular computational grid with a cell (voxel) size equal to 0.3σ1 to find the function . The function S(x, y, t) was

• computational grid. The experimental angular dependences of the sputtering yield [24] and YSi(θ) [34] were used for the calculations of Fsp,i with μi values of 0.15 for SiO2 (i =1) [24] and 0.3 for Si (i = 2) [35]. The function at t=0 was specified by the structure of the Si substrate covered by a SiO2 layer

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

• frequency calculations), inaccuracies in measuring these dimensions can cause a scattering effect on the elastic modulus [28]. In this work, this effect is further complicated by the fact that β-Ga2O3 NW cross-sections tend to deviate from the rectangular geometry (e.g., trapezoid), giving an additional

• error to the calculations which should be minimised via a thorough study of each individual nanostructure geometry [29]. The magnitude of the geometrical measurement error typically increases significantly for smaller NWs, since the relative measurement error is becoming comparable to the absolute value

Laser synthesis of nanoparticles in organic solvents – products, reactions, and perspectives

• Theo Fromme,
• Sven Reichenberger,
• Katharine M. Tibbetts and
• Stephan Barcikowski

Beilstein J. Nanotechnol. 2024, 15, 638–663, doi:10.3762/bjnano.15.54

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

• the azimuthal orientations of the chains relative to the step edges [37]. The chains of NDCA grow along the [10] direction of the substrate and are, thus, orthogonal to the direction of the step edges, which are oriented along the [01] direction. Density functional theory calculations have shown that

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

Potential of a deep eutectic solvent in silver nanoparticle fabrication for antibiotic residue detection

• Le Hong Tho,
• Bui Xuan Khuyen,
• Ngoc Xuan Dat Mai and
• Nhu Hoa Thi Tran

Beilstein J. Nanotechnol. 2024, 15, 426–434, doi:10.3762/bjnano.15.38

• located at 390 nm, which is suitable for SERS applications with 532 nm laser excitation. Besides, the shape of the UV–vis spectrum is in accordance with Mie scattering theory calculations, as reported in [39], proving the existence of Ag NPs in the solution. Moreover, the XRD pattern of the thin film

Unveiling the nature of atomic defects in graphene on a metal surface

• Karl Rothe,
• Nicolas Néel and
• Jörg Kröger

Beilstein J. Nanotechnol. 2024, 15, 416–425, doi:10.3762/bjnano.15.37

• missing C atoms, that is, defect 1 is compatible with a tetravacancy that was previously put forward by calculations accompanying an STM experiment [24]. The boundary of the tetravacancy is most likely lowered toward the metal surface allowing hybridization of the unsaturated C dangling bonds with