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Augmented Reality (AR) tools are increasingly finding their way into education settings. Although their use is still not widespread in educational contexts, the research literature indicates their potential and effectiveness. However, overall and specifically for the education sector there are still numerous research gaps. This study investigates how the use of head-mounted AR displays such as the Microsoft HoloLens can change learning and what needs to be considered from a didactic perspective. The researched sample consists of 18 student teachers with a nature and technology teaching profile of a German-speaking university of teacher education. The data collection included a written questionnaire, video recordings of a teaching unit with HoloLens examining molecular structures, and one-to-one semi-structured interviews. The results of questionnaires and interviews presented in this paper show that all students were highly motivated to work with this technology in teacher education. The usability of the HoloLens was rated very satisfactory, although many students expressed minor problems. Most students attributed a positive impact on learning to the AR device and stated that the usage of the devices increased their motivation for learning the topic. Overall, the results show that the use of AR in teacher education is considered very valuable and should be increasingly employed in the future. [ABSTRACT FROM AUTHOR]

Transforming current complementary metal–oxide–semiconductor (CMOS) technology to fabricate memory chips and microprocessors into environmentally friendlier electronics requires the development of new approaches to resource- and energy-efficient electron transport and switching materials. Metal and multi-metal oxide layers play a key role in high-end technical applications. However, these layers are commonly produced through high-energy and high-temperature procedures. Herein, we demonstrate our first attempts to obtain stimuli-responsive mixed-metal oxide thin films from solution-processed molecular precursors under milder conditions. The molecular compounds of interest were prepared by one-pot reactions of a CoII carboxylate complex, triethylamine (Et3N), N-butyldiethanolamine (H2bda), and a hexanuclear complex [Ce6O4(OH)4(piv)12] (Hpiv = pivalic acid) or [Zr6O4(OH)4(ib)12(H2O)]·3Hib (Hib = isobutyric acid) in acetonitrile solution. The resulting charge-neutral, heterometallic coordination compounds display a ligand-supported pentanuclear {Ce IV3 Co III2 } core (in 1) and a dodecanuclear {Zr IV6 Co II6 } core (in 2), exhibiting thermal stability up to ca. 100 °C in air. Compound 2 was deposited and analyzed on Au(111) and SiO2/Si(100) surfaces to explore its potential as a single-molecule precursor for the preparation of atomically precise, complex mixed-metal oxide thin films. The adsorption characteristics of it demonstrate the ability to form stable agglomerates on the investigated surfaces. [ABSTRACT FROM AUTHOR]

This paper calculates for liquid mixtures of high and low molecular weight components, how many solute molecules flow on the average conjointly. The application of the approach to solutions of poly(dimethyl siloxane) in its pentamer, to suspensions of gibbsite (Al(OH)3) in dimethyl sulfoxide, and to human blood testifies that the approach is applicable without restrictions regarding the chemical nature of the high molecular weight compound. The shear thinning of the systems under investigation can be understood in terms of a reduction of the shear-overlap parameter Σ, where the generalized intrinsic viscosity {η} constitutes the central property governing the composition and shear rate dependence of the viscosities. Furthermore, the present analysis demonstrates that intrinsic viscosities can be determined for all solutes and that they decrease with rising shear rates according to a Boltzmann sigmoid for the systems DMS5/PDMS and blood. The comparison of the hydrodynamic specific volumes of the solutes (i.e., of [η]) with the corresponding specific volumes in the pure state leads to the conclusion that solutes that cannot interpenetrate carry a considerable amount of solvent piggyback with them when flowing. In addition to the pure description of the observations, the approach was able to point to new phenomena, e.g., the solidification of the gibbsite suspensions beyond a characteristic solute concentration, which shifts to higher values with increasing shear rates. Because of its general nature, the present approach should become helpful, above all in the areas of technology (reactions in flowing systems) and health (rheology of blood). [ABSTRACT FROM AUTHOR]

Immunotherapy using immune checkpoint inhibitors (ICIs) has shown superior efficacy compared with conventional chemotherapy in certain cancer types, establishing immunotherapy as the fourth standard treatment alongside surgical intervention, chemotherapy, and radiotherapy. In cancer immunotherapy employing ICIs, CD8‐positive cytotoxic T lymphocytes are recognized as the primary effector cells. For effective clinical outcomes, it is essential that the targeted cancer cells express HLA class I molecules to present antigenic peptides derived from the tumor. However, cancer cells utilize various mechanisms to downregulate or lose HLA class I molecules from their surface, resulting in evasion from immune surveillance. Correlations between prognosis and the integrity of HLA class I molecules expressed by cancer cells have been consistently found across different types of cancer. This paper provides an overview of the regulatory mechanisms of HLA class I molecules and their role in cancer immunotherapy, with a particular emphasis on the significance of utilizing pathological tissues to evaluate HLA class I molecules expressed in cancer cells. [ABSTRACT FROM AUTHOR]

Drug discovery is a long and costly process. Recent studies demonstrated how the introduction of an in-silico stage, named virtual screening, that suggests which molecule to test in-vitro, increases the drug discovery success probability. In the context of urgent computing, where it is important to find a therapeutic solution in a short time frame, the number of candidates that we can virtual screen is limited only by the available computation power. In this paper, we focus on LiGen, the virtual screening application of the EXSCALATE platform. In particular, we address two challenges of performing an extreme-scale virtual screening on a modern HPC system. The first one is posed by hardware heterogeneity, where GPUs of different vendors account for a large fraction of their performance. The second challenge concerns the operational difficulties of running the campaign since it requires significant effort and technical skills that are not common among domain experts. We show how hinging on SYCL and the LEXIS Platform, is the solution that the EXSCALATE Platform uses to address these challenges. [ABSTRACT FROM AUTHOR]

This study aimed to evaluate the immunomodulatory effect of the probiotic Limosilactobacillus reuteri L26 BiocenolTM (L26) and its purified exopolysaccharide (EPS) with respect to antiviral innate immune response. In our experiment, we used porcine epithelial IPEC-J2 cells as a model of the intestinal barrier in a homologous infection by porcine Rotavirus A strain OSU6 (RVA). The production of selected molecules of non-specific humoral immunity was evaluated at the mRNA level. The EPS alone significantly increased the level of interferon λ3 (IFN-λ3) mRNA in the non-infected IPEC-J2 cells (P < 0.001). We also tested whether the treatment of IPECJ2 cells by L26 or EPS influences the replication of RVA by virus titration and real-time PCR. We found that a pre-treatment in combination with subsequent continuous stimulation has no influence on the RVA replication. However, both treatments significantly decreased the RVA-induced production of IFN-λ3 (P < 0.05) and the "SOS" cytokine interleukin 6 (IL-6; P < 0.01), already at the transcription level. In addition, the EPS treatment resulted in significantly increased IL-10 mRNA in the RVA-infected cells. In summary, we assume an immunoregulatory potential of L. reuteri L26 BiocenolTM and its EPS in the local intestinal antiviral immune response. [ABSTRACT FROM AUTHOR]

The current work demonstrates the reversible control of substantial molecular motion in 'nano-sized' molecules, where two structural isomers can 'open' and 'close' their cavities in response to light or heat. The isomers differ widely in their photophysical properties, including colour, polarity, two-photon absorption and π-conjugation, and can easily be separated through column chromatography and thus have wide applicability. [ABSTRACT FROM AUTHOR]

As a gasotransmitter, carbon monoxide can induce tumor cell apoptosis by reversing the Warburg effect. Carbon monoxide-releasing molecules (CORMs) are a promising option for CO administration, but how to deliver the threshold concentration of CO into the tumor tissue remains a challenge. A series of novel targeted CORMs combining glycyrrhetinic acid (GA) derivative conjugates with a lipophilic mitochondriotropic triphenylphosphonium cation (TPP+) moiety were synthesized and evaluated for their antitumor activities. Among the complexes, complex 2 possessed excellent antitumor activities in HepG2 cells with IC50 values of 12.18 ± 4.66 μM compared with 5-FU. It caused the production of reactive oxygen species and reduced the mitochondrial membrane potential against HepG2 cells. Western blot analysis showed that complex 2 up-regulated the expression of the Bax protein and down-regulated the expression of Bcl-2, activated caspase-3, and HO-1. The docking study demonstrated that complex 2 can interact with the Bcl-2 protein through hydrophobic interaction and hydrogen bonds. The aforementioned results indicated that complex 2 triggered cell apoptosis through a mitochondrial pathway. These results suggest that the complexes may be promising anticancer agent candidates. [ABSTRACT FROM AUTHOR]

The use of HZSM-5 and modified catalysts for the pyrolysis of lignin to produce aromatics has been extensively investigated. But certain limitations including catalyst deactivation and high-cost modifications still exist. A magnetic field (MF) was used to assist Fe and HZSM-5 catalytic lignin pyrolysis for aromatics production in this study. Product composition analysis revealed that the monocyclic aromatic hydrocarbon (MAH) and benzene, toluene, ethylbenzene, and xylene (BTEX) contents exhibited an upward trend in correlation with the MF intensity. The introduction of a MF significantly affects the improvement of the BTEX yield. Under the conditions of 80 mT MF intensity, 500 °C temperature and 50 mL min−1 carrier gas flow rate, the MAH and BTEX contents reach 32.94% and 27.19%, while the BTEX yield reaches roughly 19.55 mg g−1. Compared to no MF, these values rose by about 1.28, 1.36, and 1.94 times, respectively. Characterization results from XRD, XPS, TPO, N2 adsorption–desorption, and NH3–TPD tests showed that the MF facilitated the deoxidation and fragmentation of macromolecular oxygenates on the surface of Fe, promoting the ingress of smaller molecular compounds into the pores of HZSM-5 and boosting MAH production. Simultaneously, the MF impeded pore blockage in HZSM-5 and kept acidic sites from deactivating due to carbon deposition. This study lays a crucial groundwork for improving advanced technologies aimed at optimizing the utilization of organic solid waste. [ABSTRACT FROM AUTHOR]

The prevalence of the D–A strategy in achieving red-shifted emission has been established through designing D–A molecules of D–A–D and A–D–A constructs. Architectural control over such D–A systems integrates solid state NIR emission with lysosome tracking and sets a multifarious goal of photophysical modulation in a comprehensive way. In particular, two compounds, CPM–1 (D–A–D) and CPM–2 (A–D–A), have been synthesized by introducing carbazole-based donors and difluoroboron acceptors. Lysosome targeting and imaging have been achieved through incorporation of a morpholine unit, which ultimately imparts viscosity sensitivity to the construct. The fluorophores exhibited significant emission in solution along with distinctive solvatochromism, viscochromism and TICT. A comparative account of these competitive photophysical properties revealed the superior charge transfer properties of the A–D–A construct (CPM–2), while the D–A–D molecule (CPM–1) was found to be a better molecular rotor with marked viscochromism. The solid state NIR emission has been found to be much more intense in CPM–1 relative to CPM–2, which further highlights the influence of structural aspects on photophysical behvaiour. Theoretical studies further established the distinctive characteristics of ground and excited states in these compounds. Owing to its excellent viscochromic behvaiour, CPM–1 has been successfully utilized in lysosome targeting in wild-type Drosophila fly gut tissues through co-localization studies. [ABSTRACT FROM AUTHOR]

A water-mediated and Rh-catalysed one-pot multi-step synthesis of chiral 1,3-diarylpropan-1-ols is presented. This protocol utilizes readily available terminal alkynes and aldehydes as reaction partners, and features mild conditions, easy operation and water as the sole solvent, thus serving as an ideal means for the efficient synthesis of chiral 1,3-diarylpropan-1-ols. Control experiments suggested that the formation of chalcone intermediate followed by a double reductive process is crucial for the success of the reaction. This catalytic methodology could be easily scaled up for gram-scale synthesis with up to 10 000 S/C and the resulting products can be used to easily derive various bioactive molecules. [ABSTRACT FROM AUTHOR]

The study of topological indices prompted mathematicians to venture into mathematical chemistry, specifically chemical graph theory. They are quantitative measures that reflect the topology of the molecular graph of a compound, without taking into account of any information about the chemical bonds or the atom positions. Graphene is a monolayer carbon allotrope that is tightly bound in a hexagonal honeycomb lattice. It is an eco-friendly compound and a sustainable solution for almost countless applications. In this paper, we estimate three neighborhood number-based topological indices; Mostar index, PI index and Szeged index of Graphene structure, considering all possible cases in the number of rows and hexagons. The results are obtained and corresponding graphs are plotted along with the contour plot. [ABSTRACT FROM AUTHOR]

Breast cancer is one of the most leading deadly diseases in the world whose ranks first among all oncological diseases in women and it is the second spearheading reason of cancer deadness after lung cancer in the United States. Researchers from all over the world are working for finding better ways for preventing, identifying, and treating breast cancer. Topological indices are the functions generating a numerical value from the molecular graph of compounds and they are also a useful tool to estimate the pyhsicochemical and biological properties of molecules in the quantitative structure-property (activity) relationship (QSPR/QSAR) studies. In this paper, some drugs are studied which are used for the treatment of breast cancer. CoM-polynomials based on degree are occurred for chemical graphs of these drugs and the values of some variable topological coindices are calculated via these polynomials. The results obtained by regression analysis show that the correlations of the chosen coindices with the physicochemical properties of the determined drugs are good even strong for some of them. The QSPR models are constructed using the curvilinear regression method with topological coindices. [ABSTRACT FROM AUTHOR]

Soliton dynamics often exhibit a rich diversity and complexity, emerging from myriad combinations of nonlinearities and dispersions within nonlinear dynamical systems. This endeavor contributes to the novel exploration of intricate soliton interactions. In this paper, we investigate a multi-component Maccari system which can be used to depict optical pulse motions in multi-mode optical fibers. By employing the bilinear method, we obtain the system's analytical second-order solutions involving abundant parameters. Under taking suitable parameter settings, we observe some novel soliton interaction dynamics: soliton resonances from local to global ranges, transitions from soliton molecules to breathers, semi-elastic soliton collisions and soliton bifurcations (namely solitons' fission and fusion). Especially, all solitons in resonances, molecules and bifurcations hold stable propagation states. The findings also reveal new energy transition mechanism during soliton interactions by semi-elastic collisions and soliton bifurcations. [ABSTRACT FROM AUTHOR]

Employing the formalism of the joint density functional theory (JDFT) in the grand canonical ensemble, this paper studies the electronic structure and relative reactivity of an hydroxyl radical adsorbed on the surface of three different metal oxides that share the rutile-type structure and the (110) crystal plane; these materials are electrodes used in electrochemical advanced oxidation processes which consist in the generation of hydroxyl radicals, highly reactive species, that are able to oxidize organic compounds to CO 2 , making these anodes efficient for wastewater treatment. By analyzing the changes in the average number of electrons as a function of the applied chemical potential at fixed external potential, we studied two reactivity indices from conceptual density functional theory: global and local softness, to help us understand the differences between these materials, additionally we propose a new scheme to approximate the redox properties of clean surfaces or surfaces in contact with different adsorbed molecules so that these values can be arranged in a relative potential scale which would allow direct comparison with experimental results. [ABSTRACT FROM AUTHOR]

The molecular structure of a compound contains all the information which would help to determine its chemical, biological, and physical properties. With the help of a theoretical descriptor tool known as topological indices, one can assess these properties. In this paper, we define new vertex-edge degree topological indices namely, the tie-degree Sombor index (SCbe), the ve-degree Nirmala index (2We), and the tiedegree Misbalance prodeg index (MPIve)> The chemical applicability of those indices have been studied and found good correlation coefficient with different physical/chemical properties of octane isomers. Further, we found the values for the standard graphs and the bounds for SOve and Nve in terms of MPIve, and Fve(G). [ABSTRACT FROM AUTHOR]

A novel approach has been developed for the efficient synthesis of the unsymmetrical (2-aminopyrrolidin-1-yl)carboxamidine alkaloidal core found in cernumidine (1) and its analogs (20a, 20c, 20f, 20i–o). The key transformation in this process involves the utilization of the Curtius rearrangement, which plays a pivotal role in constructing the aminal moiety. One of the major challenges encountered during this synthesis was the instability of the free aminal core intermediate. Furthermore, a noteworthy observation during the synthesis was the racemization process that occurred during the isocyanate trapping by organometallic reagents. Detailed DFT calculations shed light on this phenomenon, revealing a neighboring coordination-induced mechanism. The resulting compounds were subjected to evaluation for their anti-inflammatory properties using lipopolysaccharide-stimulated human THP1 cells. Notably, compounds featuring the guanidine moiety and electron-donating groups exhibited significant anti-inflammatory activity. These findings suggest that these compounds hold promise as potential candidates for further development as anti-inflammatory agents. [ABSTRACT FROM AUTHOR]

For a series of chiral para-alkylphenyl glycerol ethers—para-Alk–C6H4–OCH2CH(OH)CH2(OH) [Alk = Me (1), Et (2), n-Pr (3), n-Bu (4), iso-Pr (5), tert-Bu (6)]—we used information on their solubility in cyclohexane and thermochemical melting parameters to calculate the standard free energies of dissolution, , and melting, ΔG 0f. Our observations showed consistent patterns in these parameters within the homologous series. This analysis allowed us to compare the energy characteristics of the crystal structures, thus enabling the quantification of enantiophobic and enantiophilic effects. Furthermore, it facilitated the examination of trends in chiral discrimination as the molecular constitution changed sequentially. We identified distinct trends for enantiopure substances and corresponding racemic compounds within the series studied. In particular, the difference in crystal packing energies among the series members following these trends favours racemic molecular compounds by approximately 2.5 kJ mol−1. However, for (R)-3 and (R)-4, the realised crystal structures are more energetically favoured than expected, thus deviating from the established correlations. This anomaly allows homochiral crystal structure 3 to bridge the energy gap and crystallise from the racemic mixture as a thermodynamically more favourable conglomerate of enantiomeric crystals. In contrast, for racemic compound rac-5, the energy of its molecular packing is lower than expected from the correlations but insufficient to make conglomerate 5 thermodynamically more favourable. At the same time, the formation of racemic compound rac-6 was abnormally preferable in terms of energy. In addition, we presented the X-ray diffraction data for the homo- and heterochiral crystals of 5, thereby complementing the structural information available for the "chiral pool" class of glycerol derivatives. [ABSTRACT FROM AUTHOR]

To achieve highly sensitive detection using surface-enhanced Raman spectroscopy (SERS), it is imperative to fabricate a substrate with a high density of hot spots and facilitate the entry of target molecules into these hot spot regions. However, steric hindrance arising from the presence of surfactants and ligands on the SERS substrate may impede the access of target molecules to the hot spots. Here, we fabricate non-close-packed three-dimensional (3D) supraparticles with high-density hot spots to actively capture molecules. The formation of 3D supraparticles is attributed to the minimization of free energy during the gradual contraction of the droplet. The numerous capillaries present in non-close-packed supraparticles induce the movement of target molecules into the hot spot region through capillary force along with the solution. The results demonstrate that the SERS enhancement effect of 3D supraparticles is at least one order of magnitude higher than that of multi-layered nanoparticle structures formed under natural drying conditions. In addition, the SERS performance of 3D supraparticles is evaluated with diverse target molecules, including antimicrobial agents and drugs. Hence, this work provides a new idea for the preparation of non-close-packed substrates for SERS sensitive detection. [ABSTRACT FROM AUTHOR]

A novel benzimidazole-1,2,3-triazole hybrid molecule, 4-(1H-benzo[d]imidazol-2-yl)-1-(2-methoxyphenyl)-1H-1,2,3-triazol-5-amine, was synthesized. Two concomitant polymorphs of the title compound were crystallized from the same solution simultaneously. Various quantum chemical methods were used to explain the formation of these polymorphic structures and predict their stability to external influence. Studying the possibility of changing the conformation by rotating aromatic rings around single bonds using the m06-2x/cc-pVTZ method and analyzing the molecular structure of the compound in the obtained crystal forms showed that the studied polymorphs differ in the conformation of the molecules. Both polymorphic structures have close lattice energies calculated in a plane wave approximation and energetic structures constructed using pairwise interaction energies. Two polymorphic forms can be classified as a columnar-layered packing of the dimeric building units. Quantum chemical modeling of the displacement of layers relative to each other allows us to state that both concomitant polymorphs are resistant to external mechanical influence. Thus, it can be assumed that the studied concomitant polymorphs were formed not due to kinetic and thermodynamic factors affecting the crystallization process, but due to the ability of two conformers with close energies to form crystals very similar in structure. [ABSTRACT FROM AUTHOR]

The paper presents a technique for broadband two-dimensional infrared spectroscopy with signal detection in visible range by nonlinear chirped-pulse upconversion. This approach helps to avoid direct measurement of the mid-infrared signal that requires cryogenic technology, and instead uses low-cost high-sensitivity multichannel silicon linear arrays. This leads to a reduction by two orders of magnitude of the measurement time of a single two-dimensional spectrum, which makes it possible to observe the fast dynamics of complex molecular compounds. The use of a quasi-phase-cycling achieved by sub-cycle delay modulation suppresses scattering background by almost two orders of magnitude and increases the measurement speed twice compared to optical chopping. Numerical simulation using the density matrix formalism and analysis of its evolution based on the solution of the Bloch–Redfield equation effectively reproduces the features of the two-dimensional infrared spectrum of inorganic octacarbonyl dicobalt compound. [ABSTRACT FROM AUTHOR]

In this paper the experimental and molecular dynamics studies have been performed for the adsorption processes of n-butanol and butyl acetate on the SiO2 surface. The experimental measurements of the adsorption/desorption processes of n-butanol and butyl acetate on the SiO2 surface include data from thermokinetic spectrometry. Additionally, the computer molecular dynamics (MD) simulations involved the analysis of temperature, energy, and structural characteristics of the adsorption processes of n-butanol and butyl acetate on the SiO2 surface. Based on the MD simulations of the triple system—surface (SiO2)—carrier gas (Ar)—target molecule (n-butanol, butyl acetate), radial distribution function (RDF) profiles were constructed and analyzed at three temperatures of the system: T = 300, 500, and 700 K. A comparative analysis of the results reveals that the addition of an acetate group enhances the affinity of the butyl acetate molecule towards the SiO2 surface. Consequently, the adsorption process of butyl acetate occurs more completely at higher temperatures compared to n-butanol. In addition, changes in size influence the arrangement of atoms within the butyl acetate molecule relative to the surface atoms of SiO2, leading to the observed "displacement" effect of an identical chain for both molecules (n-butanol and butyl acetate) of the carbon "skeleton" atoms (C1(Q=−3)–C2(Q=−2)–C3(Q=−2)–C4(Q=−1)–O1(Q=−2)). The experimental data on the desorption processes of n-butanol and butyl acetate from the SiO2 surface in the triple system "n-butanol/SiO2/argon" ("butyl acetate/SiO2/argon") yield an Arrhenius activation energy value of 78.83 kJ/mol (87.58 kJ/mol) and a pre-exponential multiplier value of 4.41 × 107 s−1 (1.81 × 1010 s−1). [ABSTRACT FROM AUTHOR]

Solution-Cathode Glow Discharge Optical Emission Spectrometry (SCGD-OES) is a cost-effective analytical technique due to its miniaturization potential and reduced consumption, useful for on-line and in situ aqueous solution elemental analysis, and to its adequate limits of detection, which are, on average, comparable with those of ICP-OES. The elemental response in SCGD-OES is frequently enhanced making use of low molecular weight compound additives, such as formic acid (HCOOH); however, this enhancement was shown to be affected by the presence of significant amounts of Na+ and Cl− ions, which are extensively present in a wide variety of samples. In this context, this work delves into the impact of HCOOH on analyte emission signals when analyzing solutions containing high concentrations of other cations (Na+, K+, Mg2+, and Ca2+) and anions (SO42−, Cl−, NO3−, HCO3− and Br−), which make up an ample variety of sample matrices, on SCGD-OES. In particular, the atomic emission intensity of certain analytes is observed to decline with increasing HCOOH additive concentration under certain sample matrix conditions. This intensity depression mainly appears when the sample matrix contains alkali cations, regardless of the anion type. Interestingly, elements with notable chemical vapor generation (CVG) efficiencies, such as Hg, Ag, Pb and In, maintain the positive HCOOH enhancement of emission intensity. HCOOH addition enhancement is also evaluated in a more complex sample, artificial seawater, showing similar results compared to those obtained with high NaCl concentration solutions due to the high proportion of these ions in seawater. Finally, the analytical performance of SCGD-OES is evaluated in terms of sensitivity and limits of detection, resulting that the addition of HCOOH for seawater analysis pays off when CVG-prone elements are targeted. [ABSTRACT FROM AUTHOR]

Extending the catalytic valorization roadmap of platform molecules is one of the core tasks in the development of the biomass conversion field. Through ongoing research efforts, the transformation system of biomass-derived platform molecules has been well established and is gradually becoming relatively mature. In this context, it is of great practical interest to further explore next-generation platform molecules and their valorization pathways that have recently emerged. Linear diketones, usually derived from biomass and their C6 furan compounds, are one of the novel platform molecules that have been recently spotlighted for the synthesis of high-end chemicals due to their huge valorization potential. Herein, we intend to underline the crucial platform role that linear diketones, i.e., 2,5-hexanedione (HD) and 1-hydroxy-2,5-hexanedione (HHD), play in extending the biomass valorization roadmap to a broader one. Perspectives are concentrated on elucidating the heterogeneous tandem conversion system of biomass and its derived C6 furan compounds to HD and HHD. Also, we further demonstrate the diverse valorization routes of HD and HHD to high-end chemicals for various applications. The insights presented in this paper may contribute to highlighting the bright future of linear diketones in constructing a sustainable biomass valorization system. [ABSTRACT FROM AUTHOR]

Regardless of whether the articles they examined were ultimately published, the editors would like to express their appreciation and thank the following reviewers for the time and dedication that they have shown I Molecules i olely those of the individual author(s) and contributor(s) and not of MDPI and/or the editor(s). Thanks to the efforts of our reviewers in 2022, the median time to first decision was 14 days and the median time to publication was 34 days. I Molecules i was able to uphold its high standards for published papers due to the outstanding efforts of our reviewers. [Extracted from the article]

Over the last decades, an increasing demand for new specific molecular recognition elements has emerged in order to improve analytical methods that have already been developed in order to reach the detection/quantification limits of target molecules. Molecularly imprinted polymers (MIPs) have molecular recognition abilities provided by the presence of a template molecule during their synthesis, and they are excellent materials with high selectivity for sample preparation. These synthetic polymers are relatively easy to prepare, and they can also be an excellent choice in the substitution of antibodies or enzymes in different kinds of assays. They have been properly applied to the development of chromatographic or solid-phase extraction methods and have also been successfully applied as electrochemical, piezoelectrical, and optical sensors, as well as in the catalysis process. Nevertheless, new formats of polymerization can also provide new applications for these materials. This paper provides a comprehensive comparison of the new challenges in molecular imprinting as materials of the future in Spain. [ABSTRACT FROM AUTHOR]

The existence of circular RNA (circRNA) research in mainstream science can be attributed to the contemporary synergism of big data and keen attention to detail by several research groups worldwide. Since the re-emergence of these non-canonical RNA transcripts, seminal advances have been made in understanding their biogenesis, interactome, and functions in diverse fields and a myriad of human diseases. However, most research outputs to date have focused on the ability of highly stable circRNAs to interact with, and impact signalling through, microRNAs. This is likely to be the result of seminal papers in the field ascribing a few remarkable circRNAs as "miRNA sponges". However, the stoichiometric ratio between the (often-lowly-expressed) circRNA and their (commonly-more-abundant) target is rarely in favour of a biologically relevant and functional consequence of these interactions. It is time for yet another revolution in circRNA research to uncover functions beyond their documented ability to bind miRNAs. This Special Issue aims to highlight non-canonical functions for this non-canonical family of RNA molecules. [ABSTRACT FROM AUTHOR]

This paper investigates the interaction within a liposome-based drug delivery system in silico. Results confirmed that phospholipids, cholesterol, beta-carotene, and vitamin C in the liposome structures interact noncovalently. The formation of noncovalent interactions indicates that the liposomal structures from phospholipid molecules will not result in chemical changes to the drug or any molecules encapsulated within. Noncovalent interactions formed include (i) moderate-strength hydrogen bonds with interaction energies ranging from −73.6434 kJ·mol−1 to −45.6734 kJ·mol−1 and bond lengths ranging from 1.731 Å to 1.827 Å and (ii) van der Waals interactions (induced dipole-induced dipole and induced dipole-dipole interactions) with interaction energies ranging from −4.4735 kJ·mol−1 to −1.5840 kJ·mol−1 and bond lengths ranging from 3.192 Å to 3.742 Å. The studies for several phospholipids with short hydrocarbon chains show that changes in chain length have almost no effect on interaction energy, bond length, and partial atomic charge. [ABSTRACT FROM AUTHOR]

The paper presents the Morse potential-based calculation of Franck–Condon factors which have not been investigated from the point of view of allowed transitions associated with the first negative and second positive systems. For nonallowed transitions, it is shown that the Morse potential provides an exact calculation of factors, depending on vibrational constants. During the vibrational number increase, the deviation is observed between calculated Franck–Condon factors and those determined by the more accurate Rydberg–Klein–Rees potential. [ABSTRACT FROM AUTHOR]

Colorectal cancer (CRC) is the third most revalent type of cancer in the world and the second most common cause of cancer death (about 1 million per year). Historically, natural compounds and their structural analogues have contributed to the development of new drugs useful in the treatment of various diseases, including cancer. Essential oils are natural odorous products made up of a complex mixture of low molecular weight compounds with recognized biological and pharmacological properties investigated also for the prevention and treatment of cancer. The aim of this paper is to highlight the possible role of essential oils in CRC, their composition and the preclinical studies involving them. It has been reviewed the preclinical pharmacological studies to determine the experimental models used and the anticancer potential mechanisms of action of natural essential oils in CRC. Searches were performed in the following databases PubMed/Medline, Web of science, TRIP database, Scopus, Google Scholar using appropriate MeSH terms. The results of analyzed studies showed that EOs exhibited a wide range of bioactive effects like cytotoxicity, antiproliferative, and antimetastatic effects on cancer cells through various mechanisms of action. This updated review provides a better quality of scientific evidence for the efficacy of EOs as chemotherapeutic/chemopreventive agents in CRC. Future translational clinical studies are needed to establish the effective dose in humans as well as the most suitable route of administration for maximum bioavailability and efficacy. Given the positive anticancer results obtained from preclinical pharmacological studies, EOs can be considered efficient complementary therapies in chemotherapy in CRC. [ABSTRACT FROM AUTHOR]

Multilayer automotive paint samples can be important evidence in forensic investigations but due to their inherent complexity it is a challenging task to analyze them. We herein present a method for a comprehensive chemical sample characterization based on the subsequent measurements of paint samples with Raman spectroscopy and laser induced breakdown spectroscopy (LIBS) at the same sampling points along the cross-sections of the paints. The method requires minimal sample preparation because the layers do not have to be separated. In combination with multivariate data analysis (namely k-means) the proposed method provides information both on the distribution of molecular compounds as well as elements which could then be used for the discrimination of different paints. Eight different samples were investigated and individual chemical profiles were found whereby a spatial resolution of close to 10 μm could be demonstrated. Investigation of different samples of the same origin showed similar profiles revealing the reproducibility of the proposed method. We therefore believe that our approach could be a good addition to the methods used so far for the analysis of paint samples. [ABSTRACT FROM AUTHOR]

Temperature (T) dependent conductance G = G (T) data measured in molecular junctions are routinely taken as evidence for a two-step hopping mechanism. The present paper emphasizes that this is not necessarily the case. A curve of ln G versus 1 / T decreasing almost linearly (Arrhenius-like regime) and eventually switching to a nearly horizontal plateau (Sommerfeld regime), or possessing a slope gradually decreasing with increasing 1 / T is fully compatible with a single-step tunneling mechanism. The results for the dependence of G on T presented include both analytical exact and accurate approximate formulas and numerical simulations. These theoretical results are general, also in the sense that they are not limited, e.g., to the (single molecule electromigrated (SET) or large area EGaIn) fabrication platforms, which are chosen for exemplification merely in view of the available experimental data needed for analysis. To be specific, we examine in detail transport measurements for molecular junctions based on ferrocene (Fc). As a particularly important finding, we show how the present analytic formulas for G = G (T) can be utilized to compute the ratio f = A eff / A n between the effective and nominal areas of large area Fc-based junctions with an EGaIn top electrode. Our estimate of f ≈ 0.6 × 10 − 4 is comparable with previously reported values based on completely different methods for related large area molecular junctions. [ABSTRACT FROM AUTHOR]

In this paper, chiral intermediate phases composed of two achiral molecules are fabricated by utilizing nanophase separation and molecular hierarchical self-organization. An achiral bent-core guest molecule, exhibiting a calamitic nematic and a dark conglomerate phase according to the temperature, is mixed with another achiral bent-core host molecule possessing a helical nanofilament to separate the phases between them. Two nanosegregated phases are identified, and considerable chiroptical changes, such as circular dichroism and circularly polarized luminescence, are detected at the transition temperatures between the different nanophase-separated states. The nanosegregated chiral phase—wherein the helical nanofilament and dark conglomerate phases are phase-separated—exhibits the highest chiroptical intensities. The luminescence dissymmetry factor, |glum|, in this phase is amplified by an order of magnitude compared with that of another nanosegregated phase, wherein the helical nanofilament and nematic phases are phase-separated. [ABSTRACT FROM AUTHOR]

The efficiency of nitrate uptake is a key point to decrease the waste of fertilizer and protect the environment. There are some signal substances participating in the nitrate control system. This paper reviewed the signals, including positive feed-forward and negative feedback signals, controlling nitrate uptake by roots. Firstly, sugar signals are related to photosynthesis and constitute a positive feed-forward signal. Sucrose had been identified as the positive feed-forward signal, and its nature was elucidated. Secondly, reduced N signals are related more generally to growth and constitute negative feedback. It is difficult to pinpoint an amino acid controlling nitrate uptake since they can convert each other. Thirdly, the interaction of two kinds of signal was analyzed. Finally, the current studies of a regulatory network of the signal molecules that control nitrate uptake and nitrate transporters in rice were reviewed. It was beneficial to understand N metabolism control. [ABSTRACT FROM AUTHOR]

In this paper, we will study two various nonlinear models: the Atangana–Baleanu fractional system of equations for the ion sound and Langmuir waves (ISALWs) and Hirota Ramani equation to obtain variety of solitary wave solutions. We will obtain bright, dark, periodic wave and solitory wave for ISALWs equation. We will also retreived bell type, kink type, singular, Jacbion elliptic function, Weierstrass-elliptic function, hyperbolic functions, periodic functions and other solitary wave solutions for Hirota Ramani equation using Sub ODE technique under some constraint conditions. At the end we will present our solutions with the help of graphs in distinct dimensions. [ABSTRACT FROM AUTHOR]

In the 1960s, Biophysics was an unheard of scientific field in Spain, and even outside Spain, the distinction between Biophysics and Molecular Biology was not clear at the time. This paper describes briefly the developments that led to the foundation of the Spanish National Committee for Biophysics (1981) and of the Spanish Biophysical Society (1987), the incorporation of Spain into IUPAB and EBSA, and the normalized presence of Biophysics as a compulsory subject in undergraduate curricula in Spain. [ABSTRACT FROM AUTHOR]

Thermally activated delayed fluorescence (TADF) materials, which can harvest all excitons and emit light without the use of noble metals, are an appealing class of functional materials emerging as next-generation organic electroluminescent materials. Triplet excitons can be upconverted to the singlet state with the aid of ambient thermal energy under the reverse inter-system crossing owing to the small singlet–triplet splitting energy (ΔEST). This results from a specific molecular design consisting of minimal overlap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, due to the spatial separation of the electron-donating and electron-releasing part. When a well-designed device structure is applied, high-performance blue-emitting TADF organic light-emitting diodes can be realized with an appropriate molecular design. Unlike the previous literature that has reviewed general blue-emitting TADF materials, in this paper, we focus on materials other than pure organic molecules with twist D-π-A structures, including multi-resonance TADF, through-space charge transfer TADF, and metal-TADF materials. Cutting-edge molecules with extremely small and even negative ΔEST values are also introduced as candidates for next-generation TADF materials. In addition, OLED structures used to exploit the merits of the abovementioned TADF emitters are also described in this review. [ABSTRACT FROM AUTHOR]

During the long-term operation of a vanadium redox flow battery (VRB), the battery is subject to capacity fading as vanadium ions diffuse at different rates. Water molecules will migrate from one side to another resulting in an imbalance of electrolyte volume. An accurate model is needed to describe the capacity fading process. In existing models, a capacity fading factor due to vanadium ions crossover is well addressed, but the fading factor due to water molecule migration is often ignored. In this paper, a capacity fading model considering the migration of water molecule migration of VRB based on conservation of mass and charge is proposed. Based on this model, the electrolyte volume variation and capacity fading can be observed. Meanwhile, the mechanism of battery capacity fading can be analyzed from the imbalance of reactant concentrations. From the comparative simulation results, the influence of the migration of water molecules on capacity fading is explored. Simulation results show that the proposed model and in-depth analysis provide a cost-effective way to describe the mechanism of VRB capacity fading. [ABSTRACT FROM AUTHOR]

In this paper, we give some theoretical results about nanostar dendrimers by topological indices. Formulas for computing topological indices based on distance and degree in a graph such as eccentric connectivity, total eccentricity, fourth version of atom-bond connectivity and fifth version of geometric-arithmetic indices of two types of nanostar dendrimers are presented. [ABSTRACT FROM AUTHOR]

Single-molecule techniques are highly sensitive tools that can reveal reaction intermediates often obscured in experiments involving large ensembles of molecules. Therefore, they provide unprecedented information on the mechanisms that control biomolecular reactions. Currently, one of the most significant single-molecule assays is Magnetic Tweezers (MT), which probes enzymatic reactions at high spatio-temporal resolutions on tens, if not hundreds, of molecules simultaneously. For high-resolution MT experiments, a short double-stranded DNA molecule (less than 2000 base pairs) is typically attached between a micron-sized superparamagnetic bead and a surface. The fabrication of such a substrate is key for successful single-molecule assays, and several papers have discussed the possibility of improving the fabrication of short DNA constructs. However, reported yields are usually low and require additional time-consuming purification steps (e.g., gel purification). In this paper, we propose the use of a Golden Gate Assembly assay that allows for the production of DNA constructs within minutes (starting from PCR products). We discuss how relevant parameters may affect the yield and offer single-molecule experimentalists a simple yet robust approach to fabricate DNA constructs. • Enhancing the fabrication process of DNA constructs for single-molecule experiments. • Optimizing conditions for the efficient and reliable production of DNA constructs in single-molecule studies. • Applying Golden Gate Assembly to construct DNA for use in Magnetic Tweezers experiments. [ABSTRACT FROM AUTHOR]

The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been tested on large databases around the world, and has proved itself to be an essential tool in the handling and integration of large chemical databases. InChI version 1.05 was released in January 2017 and version 1.06 in December 2020. In this paper, we report on the current state of the InChI Software, the details of the improvements in the v1.06 release, and the results of a test of the InChI run on PubChem, a database of more than a hundred million molecules. The upgrade introduces significant new features, including support for pseudo-element atoms and an improved description of polymers. We expect that few, if any, applications using the standard InChI will need to change as a result of the changes in version 1.06. Numerical instability was discovered for 0.002% of this database, and a small number of other molecules were discovered for which the algorithm did not run smoothly. On the basis of PubChem data, we can demonstrate that InChI version 1.05 was 99.996% accurate, and InChI version 1.06 represents a step closer to perfection. Finally, we look forward to future releases and extensions for the InChI Chemical identifier. [ABSTRACT FROM AUTHOR]

Organic synthesis is a powerful tool that allows researchers to express their scientific creativity. At first glance, this side product, generated by a side reaction, could be discouraging and frustrating; however, the isolation and characterization of that product could give the possibility to better investigate the mechanism of reaction. The obtainment of a side product cannot fail to fascinate a chemist that works in the field of synthesis as (i) novel reactions may be discovered and (ii) novel molecular scaffolds may be achieved. [Extracted from the article]

Furthermore, in terms of protein identification, Xu et al. concentrated on the study of antioxidant protein identification; they proposed a machine learning method, SeqSVM, to predict antioxidant proteins through extracted sequence features [[10]]. The identification of special protein or RNA molecules via computational methods is of great importance in understanding their biological functions and developing new treatments for diseases. Seven papers focus on describing protein function prediction or protein identification, which include the prediction of signal peptides in proteins, protein hydroxylation site prediction, protein-protein interaction (PPI) prediction, and protein identification. [Extracted from the article]

Chemistry is governed by the principle of quantum mechanics as expressed by the Schrödinger equation (SE) and Dirac equation (DE). The exact general theory for solving these fundamental equations is therefore a key for formulating accurately predictive theory in chemical science. The free-complement (FC) theory for solving the SE of atoms and molecules proposed by one of the authors is such a general theory. On the other hand, the working theory most widely used in chemistry is the chemical formula that refers to the molecular structural formula and chemical reaction formula, collectively. There, the central concepts are the local atomic concept, transferability, and from-atoms- to-molecule concept. Since the chemical formula is the most successful working theory in chemistry ever existed, we formulate our FC theory to have the structure reflecting the chemical formula. Our basic postulate is that as far as the SE is the principle of chemistry, its solutions for chemistry should have the structure that can be related to the chemical formulas. So, in this paper, we first formulate a theory that designs the wave function to reflect the structure of the chemical formula. We call this theory chemical formula theory (CFT). In the CFT, we place the valence ground and excited states of each atom at each position of the chemical formula of the molecule and let them interact using their free valences to form the ground and excited states of the molecule. The principle there is the variational principle so that the ground and excited states obtained satisfy the orthogonality and Hamiltonian-orthogonality relations. Then, we formulate the exact FC theory starting from the initial functions produced by the CFT. This FC theory is referred to as free-complement chemical- formula theory (FC-CFT), which is expected to describe efficiently the solution of the SE by the above reason. The FC-CFT wave function is modified from that of CFT. Since this modification is done by the exact SE, its analysis may give some insights to chemists that assist their chemistry. Thus, this theory would be not only exact but also conceptually useful. Furthermore, the intermediate theory between CFT and FC-CFT would also be useful. There, we use only integratable functions and apply the variational principle so that we refer to this theory as FC-CFT-variational (FC-CFT-V). It is an advanced theory of CFT. Since the variational method is straightforward and powerful, we can do extensive chemical studies in a reasonable accuracy. After finishing such studies, if we still need an exact level of solutions, we add the remaining functions of the FC-CFT and perform the exact calculations. Furthermore, when we deal with large and even giant molecules, the inter-exchange (iExg) theory for the antisymmetry rule introduced previously leads to a large simplification. There, the inter-exchanges between distant electron pairs fade away so that only Coulombic interactions survive. Further in giant systems, even an electrostatic description becomes possible. Then, the FC-CFT for exactly solving the SE would behave essentially to order N for large and giant molecular systems, though the pre-factor should be very large and must be minimized. [ABSTRACT FROM AUTHOR]

Fluctuating hydrodynamics (FHD) provides a framework for modeling microscopic fluctuations in a manner consistent with statistical mechanics and nonequilibrium thermodynamics. This paper presents an FHD formulation for isothermal reactive incompressible liquid mixtures with stochastic chemistry. Fluctuating multispecies mass diffusion is formulated using a Maxwell–Stefan description without assuming a dilute solution, and momentum dynamics is described by a stochastic Navier–Stokes equation for the fluid velocity. We consider a thermodynamically consistent generalization for the law of mass action for non-dilute mixtures and use it in the chemical master equation (CME) to model reactions as a Poisson process. The FHD approach provides remarkable computational efficiency over traditional reaction-diffusion master equation methods when the number of reactive molecules is large, while also retaining accuracy even when there are as few as ten reactive molecules per hydrodynamic cell. We present a numerical algorithm to solve the coupled FHD and CME equations and validate it on both equilibrium and nonequilibrium problems. We simulate a diffusively driven gravitational instability in the presence of an acid-base neutralization reaction, starting from a perfectly flat interface. We demonstrate that the coupling between velocity and concentration fluctuations dominates the initial growth of the instability. [ABSTRACT FROM AUTHOR]

External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a general Hartree-Fock method, without any spin constraints, for non-perturbative calculations with finite non-uniform fields. London atomic orbitals are used to ensure faster basis convergence as well as invariance under constant gauge shifts of the magnetic vector potential. The implementation has been applied to investigate the joint orbital and spin response to a field gradient—quantified through the anapole moments—of a set of small molecules. The relative contributions of orbital and spin-Zeeman interaction terms have been studied both theoretically and computationally. Spin effects are stronger and show a general paramagnetic behavior for closed shell molecules while orbital effects can have either direction. Basis set convergence and size effects of anapole susceptibility tensors have been reported. The relation of the mixed anapole susceptibility tensor to chirality is also demonstrated. [ABSTRACT FROM AUTHOR]

Co-crystallization of cyclic nitramines with sterically crowded molecules, i.e., ε-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (ε-CL-20) with cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole (BCHMX), is very difficult, but the co-agglomeration (slurry method) of their mixed micro-co-particles gives very good results. CL-20 is present in these co-agglomerates (CACs) in its β-form. Besides the medium of co-agglomeration, also the molar ratio is very important; it is possible to obtain β-CL-20/BCHMX (molar 1.8/1.0) with the impact sensitivity of 14.9 J. The density of these CACs approaches 99.6% of the density of the β-CL-20 crystals. Based on the application of the Raman, FTIR and PXRD techniques, it has been proved that the agglomeration of CL-20/BCHMX micro-co-particles leads to the formation of CACs mostly with the properties of co-crystals (CCs). This also seems to be confirmed by the relationships between the heat of formation and ring-deformation vibrations (in plane) and between the impact sensitivity and the difference in the asymmetric NO2 stretching vibrations in pure CL-20 and its CACs. The CACs studied have lower detonation energies than would be consistent with the percentage of individual coformers in these crystals. An examination of the most sensitive CACs (1.2 J) as a detonator primer has shown the absence of its required acceleration capabilities in the given detonator design. A comparison with literature data and our unpublished preliminary results indicates that the CACs and CCs of this type could have potential beneficial applications in propellants. [ABSTRACT FROM AUTHOR]

In this paper, iron oxide nanoparticles coated with trisodium citrate were obtained. Nanoparticles self-assembling stable clusters were ~10 and 50–80 nm in size, consisting of NPs 3 nm in size. The stability was controlled by using multi-angle dynamic light scattering and the zeta potential, which was −32 ± 2 mV. Clusters from TSC-IONPs can be destroyed when interacting with a hen egg-white lysozyme. After the destruction of the nanoparticles and proteins, aggregates are formed quickly, within 5–10 min. Their sizes depend on the concentration of the lysozyme and nanoparticles and can reach micron sizes. It is shown that individual protein molecules can be isolated from the formed aggregates under shaking. Such aggregation was observed by several methods: multi-angle dynamic light scattering, optical absorption, fluorescence spectroscopy, TEM, and optical microscopy. It is important to note that the concentrations of NPs at which the protein aggregation took place were also toxic to cells. There was a sharp decrease in the survival of mouse fibroblasts (Fe concentration ~75–100 μM), while the ratio of apoptotic to all dead cells increased. Additionally, at low concentrations of NPs, an increase in cell size was observed. [ABSTRACT FROM AUTHOR]

In this paper, we present the results of numerical simulations of the optical spectra of a three-sphere photonic molecule. The configuration of the system was continuously modified from linear to triangular, in-plane with the fundamental mode excited in one of the spheres and perpendicular to it. We found the relative insensitivity of the spectra to the in-plane deviation from the linear arrangement up to about 110°. For larger angles, the spectra show significant modification consisting of the major spectral peaks splitting and shifting. On the contrary, the spectra are quite sensitive to out-of-plane molecule deviation, even at small angles. Thus, the spectra of photonic molecules can be modified by changing the mutual positions of the constituent resonators, which can be useful in reconfigurable photonic devices. [ABSTRACT FROM AUTHOR]

In recent years, surface-enhanced Raman scattering (SERS) technique based on localized electromagnetic field enhancement on noble metal surfaces has received extensive attention in the field of trace molecule sensing and detection. However, in the process of practical application, the current SERS detection performance is still unable to achieve high detection sensitivity and high repeatability at the same time. In this paper, an efficient and controllable preparation method of Ag–Au composite cascade hollow nanoarray SERS substrates were provided based on nanoimprinting, conformal transfer and electrodeposition techniques. Crystal Violet (CV) was used as the probe molecule, and a low relative standard deviation of 6.65% of SERS intensity was obtained, and the detection concentration could be as low as 10 − 9 M, which can meet the needs of practical applications. The structure has multi-scale cascade characteristics, and significantly broadens the electromagnetic field enhancement characteristics of traditional single-scale configuration nanostructures on the premise of ensuring the uniformity of SERS detection. Such substrates can provide more abundant molecular adsorption sites, which is conducive to improving SERS detection sensitivity and stability. This method is universal, simple and with controllable and repeatable preparation process, which has good application potential in the construction of large-area uniform cascaded nanoarray structure SERS substrates. An efficient and controllable preparation method of Ag–Au composite cascade hollow nanoarray SERS substrates was provided based on nanoimprinting, conformal transfer and electrodeposition techniques. [ABSTRACT FROM AUTHOR]