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

• . In essence, we compared the energy difference (after optimization) between housing the cluster in the α-cage and the β-cage (see [54][57] for cage identification). The results demonstrated that housing the cluster in the α-cage is energetically more favorable (Figure 2). This choice defined the

Precursor sticking coefficient determination from indented deposits fabricated by electron beam induced deposition

• Alexander Kuprava and
• Michael Huth

Beilstein J. Nanotechnol. 2025, 16, 35–43, doi:10.3762/bjnano.16.4

• is needed and can be obtained based on a simulation of the FEBID process using the so-called continuum model that can be of great assistance for the nanofabrication process optimization [2][3]. Here again, sufficiently accurate knowledge of the values for the model-dependent set of precursor

Orientation-dependent photonic bandgaps in gold-dust weevil scales and their titania bioreplicates

• Norma Salvadores Farran,
• Limin Wang,
• Primoz Pirih and
• Bodo D. Wilts

Beilstein J. Nanotechnol. 2025, 16, 1–10, doi:10.3762/bjnano.16.1

• of 1.55 to 2.00. The study suggests that the effective refractive index of titania in the 3D lattice is similar to that in sol–gel films. The study demonstrates the potential of replicating complex biophotonic structures using the sol–gel technique. Optimization of the sol–gel process could lead to

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

Heterogeneous reactions in a HFCVD reactor: simulation using a 2D model

• Xochitl Aleyda Morán Martínez,
• José Alberto Luna López,
• Zaira Jocelyn Hernández Simón,
• Gabriel Omar Mendoza Conde,
• José Álvaro David Hernández de Luz and
• Godofredo García Salgado

Beilstein J. Nanotechnol. 2024, 15, 1627–1638, doi:10.3762/bjnano.15.128

• [11]. The basic steps of the general CVD process are classified and described in [12]. The optimization of this technique improves the properties of the films; however, the complexity of the CVD processes makes it difficult to understand clearly the different mechanisms involved in such optimization

Facile synthesis of size-tunable L-carnosine-capped silver nanoparticles and their role in metal ion sensing and catalytic degradation of p-nitrophenol

• Akash Kumar,
• Ridhima Chadha,
• Abhishek Das,
• Nandita Maiti and
• Rayavarapu Raja Gopal

Beilstein J. Nanotechnol. 2024, 15, 1576–1592, doi:10.3762/bjnano.15.124

• -car-AgNPs for both heavy metal ion detection and catalytic degradation of P-NP, indicating their suitability for environmental monitoring and remediation applications. Further optimization and research are needed to expand their environmental applications and to understand their interaction mechanisms

• -carnosine and ʟ-car-AgNPs and 100 s for ʟ-carnosine in aqueous solution. DFT calculations Theoretical insights into the FTIR and Raman measurements were obtained through molecular structure optimization of ʟ-carnosine, its anionic form, and probable ʟ-carnosine–(Ag)4 complexes. The structure optimization

• atoms. Calculations were executed using Gaussian 09, Revision A.02 software [23]. The optimization process was conducted without symmetry restrictions. The convergence criteria were an energy change of less than 1.0 × 10−6 Hartree and a gradient of less than 3.0 × 10−4 atomic units. The vibrational

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

• different algorithms for computing similarity, that is, Euclidean distance-based, Gaussian kernel similarity-based and Laplacian kernel similarity-based. The selection of the best similarity measure and the optimization of the associated hyperparameters were performed by dividing the training set into

• descriptors using the tool RASAR-Desc-Calc-v3.0.2 (https://sites.google.com/jadavpuruniversity.in/dtc-lab-software/home#h.x3k58bv4frb9) after optimization of the associated read-across-based hyperparameters [67][68]. Model development and validation The model development was performed following the basic

• calibration and validation sets were obtained by the division of the training compounds). This read-across hyperparameter optimization was done using the tool Auto_RA_Optimizer-v1.0, freely available from the DTC Lab tools supplementary site (https://sites.google.com/jadavpuruniversity.in/dtc-lab-software

Electrochemical nanostructured CuBTC/FeBTC MOF composite sensor for enrofloxacin detection

• Thi Kim Ngan Nguyen,
• Tien Dat Doan,
• Huy Hieu Luu,
• Hoang Anh Nguyen,
• Thi Thu Ha Vu,
• Quang Hai Tran,
• Ha Tran Nguyen,
• Thanh Binh Dang,
• Thi Hai Yen Pham and
• Mai Ha Hoang

Beilstein J. Nanotechnol. 2024, 15, 1522–1535, doi:10.3762/bjnano.15.120

• K2HPO4 in double-distilled water. The pH of the solution used for the optimization of electrolyte solution was changed from 6.0 to 9.0 by controlling the amount of these phosphate salts. Enrofloxacin stock solution was prepared by dissolving ENR powder in double-distilled water. The ENR solutions with

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

• 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

• technologies and advanced algorithms, researchers can automate different aspects of the materials modelling process, from data generation to model selection and parameter optimization [7][40][41]. Furthermore, automation enables the integration of experimental data with computational models, facilitating the

• calibration and validation of models and providing a more comprehensive understanding of materials behavior [10]. The automation of various modelling tasks, such as data preprocessing, model generation, and parameter optimization, through the use of advanced algorithms and software tools, streamlines

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

Nanotechnological approaches for efficient N2B delivery: from small-molecule drugs to biopharmaceuticals

• Selin Akpinar Adscheid,
• Akif E. Türeli,
• Nazende Günday-Türeli and
• Marc Schneider

Beilstein J. Nanotechnol. 2024, 15, 1400–1414, doi:10.3762/bjnano.15.113

• administration. The optimization process yielded optimized NLCs with a particle size of 178 nm of and an entrapment efficiency of 77%. The in vivo pharmacokinetic study showed that intranasal administration of the optimized NLC formulation led to significantly faster drug absorption and greater clozapine

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

• with smooth and even edges during the manufacturing of TES. The presented measurements are necessary for calculating the sensitivity of future devices and their optimization. In the last section, we evaluate the energy resolution of TES and show that the measured Hf/Ti bilayers, because of the narrow

Hymenoptera and biomimetic surfaces: insights and innovations

• Vinicius Marques Lopez,
• Carlo Polidori and
• Rhainer Guillermo Ferreira

Beilstein J. Nanotechnol. 2024, 15, 1333–1352, doi:10.3762/bjnano.15.107

• for such trait is still unknown, the fact that another order, the Diptera, also including mostly quick-flying insects, show the same pattern, may suggest a relationship with optimization of flight behavior. Evidence on structures and functions of some of these non-sensory hairs in ants and bees

Mn-doped ZnO nanopowders prepared by sol–gel and microwave-assisted sol–gel methods and their photocatalytic properties

• Cristina Maria Vlăduț,
• Crina Anastasescu,
• Silviu Preda,
• Oana Catalina Mocioiu,
• Simona Petrescu,
• Jeanina Pandele-Cusu,
• Dana Culita,
• Veronica Bratan,
• Ioan Balint and
• Maria Zaharescu

Beilstein J. Nanotechnol. 2024, 15, 1283–1296, doi:10.3762/bjnano.15.104

• toxic, and light-responsive. Up to now, advanced oxidation processes (AOPs) were used for the cleaning of waste water. Although AOPs based on engineered materials were performed in conjunction with biological treatments, the need for optimization still remains. Many photoactive semiconductors were

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

• attachment of nanoparticles to form larger aggregates, followed by coalescence [32][33]. Additionally, the morphology of AuNPs changes significantly at higher temperatures, as evidenced by a reduction in the λmax values. The optimization of reaction time was carried out within a range of 0 to 140 min. Figure

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

• genetic algorithms and final optimization at the DFTB3 level, respectively. London dispersion forces were considered in the DFTB3 and global optimization procedures by Lennard-Jones potentials, as implemented in UFF and MMFF94 force fields, respectively. The solvent effect was included by the Born

• solvation model within DFTB3. The study considered the chemotherapy drugs isolated and interacting with pristine C60 fullerene as well as its carboxylic acid derivative C60–COOH. Eight initial drug–fullerene structures were proposed to obtain their global optimization by means of DFTB3. The drugs were

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

• . The optimization corresponding to different parameters is summarized in the following sections. Effect of HTL thickness variation While the absorber layer is the crucial component of a solar cell, the role of the HTL cannot be overlooked because the choice of HTL plays a significant role in ensuring

• EC stands for conduction band and EV stands for valence band. FN and FP stand for quasi-Fermi levels of electrons and holes, respectively, at T = 300 K. Computational pathway to estimate the materials’ behavior and application in a PSC. First step – DFT geometry optimization, optimization of

• with DFT-post processing; (b) calculation of the optical behavior based on the non-equilibrium Green’s function (NEGF) and the Kubo–Greenwood approaches. Fifth step – device design, simulation, and optimization: After proper band alignment and suitable material choices for the transport and active

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

• ], Au NPs on electrospun polymer nanofibers [33], and alloy Ag/Au NPs on filter paper [44]. However, the size-dependent SERS performance of NPs over time needed to be investigated, and the optimization of substrates, depending on their stability over time, was aimed to be studied. This study

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

• ], increased responsivity, unwavering reliability, ultrafast response time, and a substantial reduction in device size. The introduction of large, two-dimensional (2D) detector arrays has further increased the complexity of the detector optimization. In response to these multifaceted challenges and the quest

• measurements. The true performance of the original M-shaped CNT block with higher TCR, higher voltage, and higher current responsivity could be demonstrated. In this work, new noise measurements were performed and compared for both configurations. The new configuration 2 is superior regarding the optimization

• density of P/A = 260 W/m2. Yaghoobi [27] demonstrated for their vertical CNT block a much higher temperature increase of ΔT = 1700 °C at P/A = 5 × 105 W/m2, which is smaller than ours. Hence, several optimization steps are planned to improve the responsivity. The absorbed laser power was calculated very

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

• employed particle swarm optimization (PSO) with CALYPSO code [20] interfaced with ABACUS code [21] to predict the neutral cluster of calcium (2–20) and local geometry optimization, respectively. The acquired structures were analyzed to determine among the low-energy isomers after running the calculation

• for 22 generations for calcium clusters (≈600 structures). Among the obtained 600 structures, the lowest four distinct isomers were selected for local geometry optimization for which GGA_PBE functional [22] was used. The PBE functional is generally computationally less demanding compared to other

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

• emerging structures of FET-based biosensors is important for the design of future nanoscale FET-biosensors for different applications. There are a few reviews published regarding FET-based biosensors [56][57][58][59]. Most of these works are focused on the materials-based performance optimization of FET

• either side [95]. The suggested device combines the tunnel concept with the drain pocket. Therefore, a detailed study of the device optimization and performance of the split-gate T-shaped channel DM dual-gate TFET with a drain pocket has been performed. It has been indicated that for a dielectric

Beyond biomimicry – next generation applications of bioinspired adhesives from microfluidics to composites

• Dan Sameoto

Beilstein J. Nanotechnol. 2024, 15, 965–976, doi:10.3762/bjnano.15.79

• and remain so if there is an outer sleeve to keep dust and debris out. High bond strength: Theoretically, a biomimetic adhesive can exhibit far higher bond strength than vacuum jamming. Literature reports adhesion strengths greater than 1 MPa with optimization [34], whereas vacuum jamming can at best

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

• gradient approximation (GGA) to compute the exchange–correlation energies using the Perdew–Burke–Ernzerhof parameterization [23]. The projector augmented wave (PAW) pseudopotentials were considered with a cutoff energy of 500 eV [24]. Geometrical optimization of all models was performed without any

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

• 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

Effect of repeating hydrothermal growth processes and rapid thermal annealing on CuO thin film properties

• Monika Ozga,
• Eunika Zielony,
• Aleksandra Wierzbicka,
• Anna Wolska,
• Marcin Klepka,
• Marek Godlewski,
• Bogdan J. Kowalski and
• Bartłomiej S. Witkowski

Beilstein J. Nanotechnol. 2024, 15, 743–754, doi:10.3762/bjnano.15.62

• methods becomes important for their continued enhancement and optimization. Such endeavors might consequently lead to the development of novel techniques for producing films tailored to specific parameters and purposes. The preparation of CuO thin films using various techniques is reported in the

• , reducing cracking under the influence of temperature. Additionally, it was crucial to prevent the formation of foreign crystallographic phases of copper compounds, such as Cu2O. To achieve this, careful optimization of the procedure was undertaken, involving the examination of nearly 450 combinations of