Water in nanoporous hexagonal boron nitride nanosheets: a first-principles study

• Juliana A. Gonçalves,
• Ronaldo J. C. Batista and
• Marcia C. Barbosa

Beilstein J. Nanotechnol. 2025, 16, 510–519, doi:10.3762/bjnano.16.39

• distance approaches approximately 3.1 Å, while the H–H distance approaches approximately 2.1 Å in a reciprocal manner in the PBE calculations. This pattern suggests that the oxygen atom of the water molecule tends to form a hydrogen bond with one of the hydrogen atoms at the N–H-terminated edge as the

• water molecule moves closer to the pore. In orientation 4, the oxygen atom does not form a hydrogen bond with the B–H-terminated edge, as the O–H distance tends to be larger than the H–H distance. Therefore, we can speculate that the flow of water molecules through the rhombic pore is asymmetric

• type of pore can alter the hydrophobicity of h-BN and influence the flow of water through it. Moreover, the formation of a hydrogen bond with the N–H-terminated surface in rhombic pores, which is absent in interactions with the B–N-terminated surface, may lead to asymmetries in water flow through the

Enhancing mechanical properties of chitosan/PVA electrospun nanofibers: a comprehensive review

• Nur Areisman Mohd Salleh,
• Amalina Muhammad Afifi,
• Fathiah Mohamed Zuki and
• Hanna Sofia SalehHudin

Beilstein J. Nanotechnol. 2025, 16, 286–307, doi:10.3762/bjnano.16.22

• compared to pure PVA nanofibers, said to be due to hydrogen bond formation between chitosan and PVA. Olvera Bernal et al. [58] studied different concentrations of chitosan between 2.5% and 4% (w/w) in the chitosan/PVA membrane, while keeping the PVA concentration constant at 5% (w/w). The Young’s modulus

Radiosensitizing properties of dual-functionalized carbon nanostructures loaded with temozolomide

• Radmila Milenkovska,
• Nikola Geskovski,
• Dushko Shalabalija,
• Ljubica Mihailova,
• Petre Makreski,
• Dushko Lukarski,
• Igor Stojkovski,
• Maja Simonoska Crcarevska and
• Kristina Mladenovska

Beilstein J. Nanotechnol. 2025, 16, 229–251, doi:10.3762/bjnano.16.18

• that TMZ is both physically entrapped in the tubes and wrapped around the CNs because of electrostatic and hydrogen bond interactions with CNs and PEG6000. This assumption is supported by the similar values for loading efficacy and drug content of covalently PEGylated TMZ-loaded MWCNTs and hybrid

• -FA-TMZ (Figure 4d), but are slightly shifted to 3346, 3389, 3423, 2921, and 2853 cm−1, serving as a spectroscopic evidence for the existence of non-covalent interactions (electrostatic, hydrogen bond, and/or van der Waals forces) between CNs and TMZ. From comparison of the ATR-FTIR spectrum of TMZ

A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

• functionalization of MOFs before MMM preparation can enhance MOF–polymer compatibility by enabling the formation of hydrogen bonds between the MOF and the hydrogen bond donors in the polymer matrix [33]. 3.5 Importance of interfacial morphology An optimal MOF–polymer matrix interface, schematically illustrated in

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

• the membrane surface rather than penetrating deeply. This distribution reflects AUR’s amphipathic nature, where the peptide’s hydrophilic regions interact with the aqueous environment, while the hydrophobic regions associate with the lipid headgroups. The hydrogen bond analysis (Figure 6b,d

Natural nanofibers embedded in the seed mucilage envelope: composite hydrogels with specific adhesive and frictional properties

• Agnieszka Kreitschitz and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2024, 15, 1603–1618, doi:10.3762/bjnano.15.126

• between mucilage and substrate. Also, very recent studies involving computer simulations demonstrated the influence of different temperatures on hydrophobic–polar and hydrogen bond interactions within the mucilage envelope [150]. The adhesive strength is expressed as the maximum force per unit area [29

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

• parameters (a, b), carbon–carbon bond lengths (d1, dC–C), carbon–hydrogen bond lengths (dC–H), buckling heights (h), and bandgap energies (Eg) of ψ-graphene, ψ-graphone, and ψ-graphane 2D nanosheets. Lattice parameters (a, b), C–C bond lengths (d1, dC–C), average C–C bond length (dC–C(avg)), buckling height

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

• can be proposed as an orally delivered drug according to its physicochemical properties. According to this rule, a drug compound should have a molecular weight below 500 g/mol, a octanol–water partition coefficient (LogP) below 5, less than five hydrogen bond donor sites, and less than ten hydrogen

• has been previously suggested. However, these complexes should be water-soluble to be delivered to their host. Considering all these factors, a water-soluble species was used to form such complexes, the structure of which [76] is shown in Figure 5. In both cases, a strong hydrogen bond is present; the

• bond acceptors sites. It is possible to add two other conditions, namely polar surface area (PSA) ≤ 140 Å2 and less than ten rotatable bonds [31]. Taking advantage of the readiness of these quantities in public datasets, the current study proposes some of these quantities as potentially suitable

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

• descriptors were collected, including molecular weight (MW), n-octanol/water partition coefficient (ALogP), number of aromatic rings (nAR), number of rings (nR), number of rotatable bonds (nBonds), number of hydrogen bond donors (nHBDs), and the number of hydrogen bond acceptors (nHBAs) [36]. Extended

• model output is maxHBint3 [54]. The increased maxHBint3 values of surface modifiers 87, 88, and 94 indicate that the latter are not suitable for higher cellular uptake of ENMOs in the PaCa2 cell line. The descriptor maxHBd signifies the maximum E-states for (strong) hydrogen bond donors [55] and

• Bayesian analysis, it was also identified that certain favorable fingerprints (UPh 2 and UPh 14 fingerprints in Figure 4) include a double-bonded carbon in the structure for better cellular uptake. The descriptor maxHBd indicates the maximum E-States for (strong) hydrogen bond donors [55] and contributes

On the additive artificial intelligence-based discovery of nanoparticle neurodegenerative disease drug delivery systems

• Shan He,
• Julen Segura Abarrategi,
• Harbil Bediaga,
• Sonia Arrasate and
• Humberto González-Díaz

Beilstein J. Nanotechnol. 2024, 15, 535–555, doi:10.3762/bjnano.15.47

• solubility [90]. Most NDDs of this database are in the PSAdi range of 60–120 Å2. Stephen et al. suggested that CNS drugs should have a PSA value below 90 Å2 for a decent BBB permeability, among other physicochemical characteristics such as number of hydrogen bond donors, molecular size, and shape, with

• smaller contributions from hydrogen bond acceptors [89]. Although this type of graphic is clearly a simplification of the whole database, it offers simple guidelines for researchers concerned with designing NDD compounds or libraries with improved probability of BBB penetration. The size of the vast

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

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

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

• implantation. The silicon–oxygen and silicon–hydrogen bond lengths are 1.60 and 1.46 Å, respectively, and give a peak in this region, which can be used to estimate the water implantation. At lower energies, the peak intensities related to water species are at their highest, whereas the argon implantation peak

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

• the interaction between peptides with physiological proteins. Through the study, the selection and rapid design of peptides based on peptide binding sites, hydrogen bond number, and binding affinity were obtained. It was also concluded the potential role of these peptides in the prevention of

Biocatalytic synthesis and ordered self-assembly of silica nanoparticles via a silica-binding peptide

• Mustafa Gungormus

Beilstein J. Nanotechnol. 2023, 14, 280–290, doi:10.3762/bjnano.14.25

• silica precipitation in vitro [29][30][31][32]. The catalytic activity of these proteins is thought to be similar to the serine–histidine–aspartic acid (SHD) catalytic triad [33][34]. In this model, a hydrogen bond between serine and histidine increases the nucleophilicity of serine. Aspartic acid

• hydrogen bond formed between the serine residues of two peptide molecules can increase the nucleophilicity. If this is the case, the nucleophilic attack of serine can facilitate hydrolysis of TEOS. However, a second and more likely speculation is that the SiBP mediates the hydrolysis through arginine

Single-step extraction of small-diameter single-walled carbon nanotubes in the presence of riboflavin

• Polina M. Kalachikova,
• Anastasia E. Goldt,
• Eldar M. Khabushev,
• Timofei V. Eremin,
• Timofei S. Zatsepin,
• Elena D. Obraztsova,
• Konstantin V. Larionov,
• Liubov Yu. Antipina,
• Pavel B. Sorokin and
• Albert G. Nasibulin

Beilstein J. Nanotechnol. 2022, 13, 1564–1571, doi:10.3762/bjnano.13.130

• curvature of the isoalloxazine groups. A dextran fragment was deposited on the riboflavin molecules (Figure 5). Dextran–riboflavin interaction was studied in two different geometries, namely over free ribityl chains or over a hydrogen bond between adjacent isoalloxazine groups of riboflavin molecules on the

Bioselectivity of silk protein-based materials and their bio-inspired applications

• Hendrik Bargel,
• Vanessa T. Trossmann,
• Christoph Sommer and
• Thomas Scheibel

Beilstein J. Nanotechnol. 2022, 13, 902–921, doi:10.3762/bjnano.13.81

• regular secondary structure within one type of silk allows for the condensed packing of protein, as well as the formation of hydrogen bonds, leading to tightly connected intra- and inter-protein chains [111]. While the crystalline regions exhibit a high hydrogen bond density accounting for the strength of

• a silk fibre, the unordered amorphous regions with less hydrogen bond density induce flexibility [109]. Besides considerable variations in arthropods, the silk of silkworms and related moths, and that of orb-weaving spiders share some features. Their silk proteins are often of high molecular weight

Efficient liquid exfoliation of KP₁₅ nanowires aided by Hansen's empirical theory

• Zhaoxuan Huang,
• Zhikang Jiang,
• Nan Tian,
• Disheng Yao,
• Fei Long,
• Yanhan Yang and
• Danmin Liu

Beilstein J. Nanotechnol. 2022, 13, 788–795, doi:10.3762/bjnano.13.69

• coefficient and the Hansen solubility parameters for KP15 According to the Hansen’s theory [19], the dispersed concentration C of a KP15 dispersion prepared by liquid exfoliation can be expressed by Equation 1 as follows. where δD is the intermolecular dispersion force, δH is the intermolecular hydrogen bond

Design and selection of peptides to block the SARS-CoV-2 receptor binding domain by molecular docking

• Kendra Ramirez-Acosta,
• Ivan A. Rosales-Fuerte,
• J. Eduardo Perez-Sanchez,
• Alfredo Nuñez-Rivera,
• Josue Juarez and
• Ruben D. Cadena-Nava

Beilstein J. Nanotechnol. 2022, 13, 699–711, doi:10.3762/bjnano.13.62

• . The docked complex was superimposed onto the crystallized complex using PyMOL and an RMSD calculation was performed. Proposing new peptides based on hydrogen-bond formation Based on the selected APD peptides, new peptides were designed in order to improve the capability to block the SARS-CoV-2 RBD

• complex showed a low RMSD of 0.31 Å (Figure 3). Generally, an RMSD value of 2 Å or lower is considered a good docking, thus confirming the validity of the protocol [48]. Proposing new peptides based on hydrogen-bond formation Since hydrogen bonds play an important role in the formation and stabilization

• peptide design, in which complex algorithms are used to generate a large peptide library [49][50]. In contrast, designing peptides based on hydrogen bond interactions allows one to generate peptides that target specific sites while reducing computation time [51]. Figure 4 shows the most frequent amino

Tin dioxide nanomaterial-based photocatalysts for nitrogen oxide oxidation: a review

• Viet Van Pham,
• Hong-Huy Tran,
• Thao Kim Truong and
• Thi Minh Cao

Beilstein J. Nanotechnol. 2022, 13, 96–113, doi:10.3762/bjnano.13.7

• photocatalytic mechanisms, and the polymer photodegradation of the resulting nanocomposite using DFT techniques. The results confirmed that the interaction between NO and PANI is indeed a hydrogen bond and photogenerated holes serve as the primary factor of the photocatalytic NO removal [35]. Moreover, this

Morphology-driven gas sensing by fabricated fractals: A review

• Vishal Kamathe and
• Rupali Nagar

Beilstein J. Nanotechnol. 2021, 12, 1187–1208, doi:10.3762/bjnano.12.88

• superior diffusion and adsorption/desorption properties. Also, there was a synergistic effect of hydrogen bond formation and reducing abilities of the tested gas. Figure 21f and Figure 21g illustrate response and recovery time curves of the sensor when exposed to vapors of formic and acetic acid at 260 °C

The role of deep eutectic solvents and carrageenan in synthesizing biocompatible anisotropic metal nanoparticles

• Nabojit Das,
• Akash Kumar and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2021, 12, 924–938, doi:10.3762/bjnano.12.69

• possible to modulate the viscosity of DESs, especially NADES, by varying the composition ratio of hydrogen bond donor and hydrogen bond acceptor components [29]. Also, the growth mechanisms and nucleation processes of nanoparticles are highly modulated by the components of DESs through modifying reduction

• melting points, which interact via hydrogen bond to form a fluid at room temperature with a freezing temperature much below that of the individual precursor components. These strong hydrogen bonds restrict the recrystallization of the parent compounds [72]. There are numerous reports on DESs from various

• combinations of compounds by self-association between hydrogen bond donors and acceptors. The most extensively studied to date involve mixtures of choline chloride (hydrogen bond acceptor) with urea, ethylene glycol, or glycerol (hydrogen bond donors) in a molar ratio of 1:2 [25]. However, more DESs can be

Surface-enhanced Raman scattering of water in aqueous dispersions of silver nanoparticles

• Paulina Filipczak,
• Krzysztof Hałagan,
• Jacek Ulański and
• Marcin Kozanecki

Beilstein J. Nanotechnol. 2021, 12, 497–506, doi:10.3762/bjnano.12.40

• , due to the presence of vibrational overtones and combinational modes in the UV–vis absorption spectrum of liquid water. Woutersen and Bakker [21] showed that fast intermolecular transfer of vibrational energy is present only in structured systems, such as the hydrogen bond network in liquid water

• , which favours the presence of resonance. This indicates that OH oscillators of water molecules can reach the resonant state provided that they are strongly linked to each other via hydrogen bonds. All factors considered destructive to the hydrogen bond structure (e.g., temperature) make the resonance

• species in the dispersion (e.g., citrate, sodium, potassium, bromide – only in the AgNPs yellow sample) because ionic additives result in the decrease of the low frequency component around 3200 cm−1 due to their destructive impact on the hydrogen bond network in liquid water [17]. Moreover, the observed

PTCDA adsorption on CaF₂ thin films

• Philipp Rahe

Beilstein J. Nanotechnol. 2020, 11, 1615–1622, doi:10.3762/bjnano.11.144

• herringbone pattern, are not compatible with the three-fold rotational symmetry and the surface lattice dimensions. The adsorption geometry seems to especially block the common hydrogen bond motif between PTCDA molecules. Conclusion Adsorption properties of PTCDA molecules on Si(111)-(7 × 7), CaF1/Si(111

Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)

• Feifei Xiang,
• Tobias Schmitt,
• Marco Raschmann and
• M. Alexander Schneider

Beilstein J. Nanotechnol. 2020, 11, 1516–1524, doi:10.3762/bjnano.11.134

• that are oriented parallel to each other. This bond mediates the interaction along the vertical direction in Figure 6b. The second is a hydrogen bond between a CN group and the macrocycle of a molecule nearby (along the horizontal direction in Figure 6b). A structural analysis of Figure 6b reveals a

• superstructure with respect to the quasi-hexagonal structure of the CoO 2BL film (red rectangle in Figure 6b). Arranging 2 in its gas phase configuration within this cell, we find that the CN groups of the dipolar bond have a distance of 0.4 nm and that the hydrogen bond has a length of 0.3 nm between the N atom

• and the closest H atom of the macrocycle. Expecting some distortions of the molecule on the surface, this is well in the range of dipolar and hydrogen bond distances [25][30][45]. From the molecular orientation of the assembly marked by the black rectangle in Figure 6a, shown in detail in Figure 6c

A few-layer graphene/chlorin e6 hybrid nanomaterial and its application in photodynamic therapy against Candida albicans

• Selene Acosta,
• Carlos Moreno-Aguilar,
• Dania Hernández-Sánchez,
• Beatriz Morales-Cruzado,
• Erick Sarmiento-Gomez,
• Carla Bittencourt,
• Luis Octavio Sánchez-Vargas and
• Mildred Quintana

Beilstein J. Nanotechnol. 2020, 11, 1054–1061, doi:10.3762/bjnano.11.90

• negatively affected, resulting in the interaction by H-bond formation. Thus, FLG and Ce6 interact by means of π–π stacking, Ce6–Ce6 transition dipole, hydrogen bond formation, hydrophobic, and electron-donor interactions [36]. The observed changes in the UV–vis spectrum of FLG- Ce6 corroborates the TEM

Three-dimensional solvation structure of ethanol on carbonate minerals

• Hagen Söngen,
• Ygor Morais Jaques,
• Peter Spijker,
• Christoph Marutschke,
• Stefanie Klassen,
• Ilka Hermes,
• Ralf Bechstein,
• Lidija Zivanovic,
• John Tracey,
• Adam S. Foster and
• Angelika Kühnle

Beilstein J. Nanotechnol. 2020, 11, 891–898, doi:10.3762/bjnano.11.74

• hydrogen creates a hydrogen bond with a protruding oxygen of a carbonate group. During the time of the simulation (10 ns), all ethanol molecules in the first layer exhibit a highly confined lateral position, which fits to the observed lateral order. In rare cases, we observed that some of the hydrogens

• from the OH group switch the hydrogen bond back and forth to a neighboring carbonate group within a very similar distance during the simulation run, which we further discuss in Supporting Information File 1. To compare the MD simulations with the AFM data, we use the well-established “solvent–tip