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In this work, the methodology was applied to the Li+Krn (n = 2-14 and 16) microsolvation clusters for which the most competitive DFT approach was found to be the B3LYP-D3/aug-pcseg-1. Additionally, the ML classifier was able to accurately predict most of the solutions to be re-optimized at the DFT level of theory, thereby greatly enhancing the efficiency of the process and allowing its applicability to larger clusters.Biogenic guanine crystals exhibit excellent optical properties owing to their extremely high refractive index. However, there is no report related to the highly-ordered guanine assemblies in the synthetic systems. Herein, β-phase anhydrous guanine (β-AG) microrods were formed in mixed solvents of formamide and water in the presence of small organic molecules such as uric acid, pyrrole (Py), N-methyl-2-pyrrolidone (NMP), N-vinyl-2-pyrrolidone (NVP). The one-dimensional (1D) assembly of β-AG microrods form spontaneously in water, which is the first reported highly ordered 1D assembly of organic micro- or nanocrystals in the solution. The obtained β-AG microrods obtained in Py system can form reversible 1D assembly in water after being treated in organic solvents such as ethanol, acetone and isopropanol, which have high solubility in water. However, no reversible 1D assembly but only dispersed or aggregated guanine microrods formed in water after similar treatment in the other three organic solvents such as n-hexane, dichloroethane and petroleum ether with low solubility in water. Similar reversible assembly features can also be observed in other three systems, standard system, and NVP and NMP systems. The reversible 1D assemblies of guanine microrods in water and organic solvents with high solubility in water indicate that there is a strong interaction between the (100) planes of β-AG microrods in water. The oriented 1D assembly of guanine microrods with long axes perpendicular to the horizontal magnetic field can form in water under magnetic field.Antibiotic contaminants in aqueous media pose a serious threat to human and ecological environments. Therefore, it is necessary to develop robust strategies to detect antibiotic residues. For this purpose, a self-assembly and in situ electrochemical reduction method is utilized to tailor silver nanoparticles (AgNPs)-coated GNRs (AgNPs/GNRs) large-scale vertical arrays. These AgNPs/GNRs arrays exhibit outstanding surface-enhanced Raman scattering (SERS) activities because of abundant Raman hot-spots among the adjacent AgNPs and GNRs, but also excellent stability and reproducibility due to the close-packed arrayed nanostructure. These remarkable features validate this arrayed substrate for high-sensitivity 4-aminothiophenol analysis with a detection limit of 0.35 pM and self-cleaning via electrochemical stripping of the adsorbed analytes and AgNPs from the GNRs arrays, therefore realizing renewable SERS applications. Moreover, the distinct SERS performance of AgNPs/GNRs arrays is verified via the analysis of multiplexed antibiotics at tens of picomolar level and no apparent changes of SERS activities are observed when recyclability is explored. AZD9291 EGFR inhibitor The result demonstrates that the proposed AgNPs/GNRs arrays provide a novel strategy for avoiding conventional, disposable SERS substrates, as well as expanding SERS applications for simultaneous sensing and stripping of environmental contaminants.Over the past decades, near infrared light (NIR)-sensitive photothermal agents (PTAs) that can efficiently absorb light and generate heat have been investigated worldwide for cancer photothermal therapy (PTT) and the combination treatments, which have some peculiar advantages including spatiotemporal targeting, the ability-to-reverse multidrug resistance, the immunity-stimulating function, and the synergistic effect in combination treatments. In this review, we first focus on emerging melanin-like polymers and coordination polyphenol polymer-based PTAs that hold transition potential because of their facile synthesis and good biocompatibility/biodegradability. We briefly introduce polymeric PTAs for emerging NIR-II (1000-1700 nm) PTT in deep tumors to overcome shallow penetration depth and threshold irradiation intensity of NIR-I (700-900 nm). Then we discuss polymeric PTAs for combination PTT treatments with photodynamic therapy (PDT), ferroptosis therapy (ferrotherapy), and immunotherapy, which are intensively studied for achieving anticancer synergistic effects. Finally, we discuss those polymeric PTAs for reversing cancer multidrug resistance and for mild/low-temperature PTT (43 °C ≤ T 50 °C). The polymeric PTA-based PTT and the combination treatments are still being developed in the early stage and need much more effort before potential clinical transitions and applications.A new sodalite-type compound, namely BaGe8As14 was synthesized via solid-state reactions and structurally characterized with single crystal X-ray diffraction (space group I4[combining macron]3m). Vertex-sharing GeAs4-tetrahedra form β-cages with additional Ge/As-mixed sites located slightly above or below the six-membered rings. The structure is similar to the borate mineral rhodizite. Barium atoms are disordered due to a slight shift off the centers of large β-cages. This partially disordered structure together with a narrow bandgap of 0.43 eV in line with low resistivity (2 × 10-2Ω cm), and a high carrier concentration (1.6 × 1020 cm-3) at 300 K qualifies BaGe8As14 as a potential thermoelectric material.Focusing on the potential applications of tailored graphene nanoribbons (t-GNRs), in this work, we systematically study size effects on the electronic transport in t-GNR-based molecular junctions. As a result of the manufacturing error generated during the processing or synthesis of t-GNRs using techniques such as ion beam lithography, the final dimensions of the as-fabricated devices often deviate from the design values, giving rise to a size distribution around the mean value which could considerably affect the device performance. To simulate the effects of the manufacturing error, a series of t-GNR-based junctions with various dimensions have been modelled and systematically investigated using density functional theory (DFT) coupled with the non-equilibrium Green's function (NEGF). For junctions that consist of an acene chain connected with two graphene nanosheets, it is found that the chain length has little influence on the electronic transport and that, on the other hand, the junction conductivity is significantly altered by its width due to the different number and nature of the electron transfer pathways.