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Here, we introduce the synthesis and deposition of organic/inorganic composite ink on cellulose paper using a rapid ultrasonic spray deposition approach that can be incorporated as a counter electrode (CE) in flexible dye-sensitized solar cells (FDSSCs). The composite ink comprised a copper indium sulfide (CuInS2) nanostructure ink and dispersion of poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) in water. Fabricated counter electrodes are biodegradable, environment-friendly, flexible, and economical and meet the requirements for sustainable green energy. To evaluate the catalytic activities and power conversion efficiencies of DSSCs, the produced CuInS2/PEDOT:PSS composite ink-based CEs were compared with PEDOT:PSS counter electrodes. Cyclic voltammetry studies found that CuInS2/PEDOT:PSS had a greater cathodic charge transfer current density (Jc) (−1.23 mA cm−2). Moreover, it was found that the potential separation values are small, which indicate a stronger catalytic activity than PEDOT:PSS counter electrodes. The observed exchange current density (J0) was 3.98 mA cm−2, while the limiting current density (Jlim) increased to 45.7 mA cm−2, indicating a fast redox diffusion rate of the CuInS2/PEDOT:PSS CE. The photovoltaic performances of CuInS2/PEDOT:PSS and PEDOT: PSS-based DSSC's were measured and determined to be 5.66% and 4.41%, respectively, while the performance of CuInS2/PEDOT:PSS FDSSC composed of cellulose paper was 1.06%. [ABSTRACT FROM AUTHOR]

Paper-based devices have recently emerged as simple and low-cost paradigms for fluid manipulation and analytical/clinical testing. However, there are significant challenges in developing paper-based devices at the system level, which contain integrated paper-based power sources. Here, we report a microfabricated paper-based bacteria-powered battery that is capable of generating power from microbial metabolism. The battery on paper showed a very short start-up time relative to conventional microbial fuel cells (MFCs); paper substrates eliminated the time traditional MFCs required to accumulate and acclimate bacteria on the anode. Only four batteries connected in series provided desired values of current and potential to power an LED for more than 30 minutes. The battery featured (i) a low-cost paper-based proton exchange membrane directly patterned on commercially available parchment paper and (ii) paper reservoirs for holding the anolyte and the catholyte for an extended period of time. Based on this concept, we also demonstrate the use of paper-based test platforms for the rapid characterization of electricity-generating bacteria. This paper-based microbial screening tool does not require external pumps/tubings and represents the most rapid test platform (＜50 min) compared with the time needed by using traditional screening tools (up to 103 days) and even recently proposed MEMS arrays (＜ 2 days). [ABSTRACT FROM AUTHOR]

Surface enhanced Raman spectroscopy (SERS) is a highly sensitive technique for the non- or minimally invasive identification of molecules at very low concentrations. In this work, SERS is exploited using naked laser-ablated gold nanoparticles (AuNPs) for the detection of dyes on artificially aged paper inked with a ballpoint pen. Although several studies on inks with SERS are present in the literature, most of them report on the investigations on freshly prepared products, and less information is present on the detection of aged dyes and inks using SERS. Ballpoint inks are commonly used in daily activities, but have also been employed by several contemporary artists. These inks are very sensitive to light, and they discolor rapidly, making their detection demanding. In the present work, the SERS spectra of a ballpoint pen ink on two types of paper were analyzed after light-induced ageing, and the importance of the dye–AuNP interaction is discussed. The results show that the interpretation of the SERS spectra of the aged samples, such as those of interest in the Cultural Heritage field, is a tricky and delicate operation and that the diffusion of the dyes to the hot spot regions of the plasmonic nanoparticles plays a pivotal role in the detection of degraded ink components. Therefore, appropriate evaluation of the factors affecting the molecule–plasmonic nanoparticle interactions and of the history of the artwork to be analyzed is fundamental to avoiding the misinterpretation of the spectra and, consequently, of the original composition of the analyzed artwork. [ABSTRACT FROM AUTHOR]

A unique nanomaterial has been developed for sweat analysis, including glucose level monitoring. Simple resusable low-cost sensors from composite materials based on graphene, hexagonal boron nitride, and conductive PEDOT:PSS (poly(3,4-ethylenedioxythiophene)polystyrene sulfonate) polymer have been developed and fabricated via 2D printing on flexible substrates. The sensors were tested as biosensors using different water-based solutions. A strong increase in the current response (several orders of magnitude) was observed for aqua vapors or glucose solution vapors. This property is associated with the sorption capacity of graphene synthesized in a volume of plasma jets and thus having many active centers on the surface. The structure and properties of graphene synthesized in a plasma are different from those of graphene created by other methods. As a result, the current response for a wearable sensor is 3–5 orders of magnitude higher for the reference blood glucose concentration range of 4–14 mM. It has been found that the most promising sensor with the highest response was fabricated based on the graphene:PEDOT:PSS composite. The graphene:h-BN:PEDOT:PSS (h-BN is hexagonal boron nitride) sensors demonstrated a longer response and the highest response after the functionalization of the sensors with a glucose oxidase enzyme. The reusable wearable graphene:PEDOT:PSS glucose sensors on a paper substrate demonstrated a current response of 10−10 to 10−5 A for an operating voltage of 0.5 V and glucose range of 4–10 mM. [ABSTRACT FROM AUTHOR]

Correction for 'Optical absorption and shape transition in neutral SnN clusters with N ≤ 40: a photodissociation spectroscopy and electric beam deflection study' by Andreas Lehr et al., Phys. Chem. Chem. Phys., 2022, 24, 11616–11635, https://doi.org/10.1039/D2CP01171A. [ABSTRACT FROM AUTHOR]

With the advent of the post-Moore's Law era, the development of traditional silicon-based computers has reached its limit, and there is an urgent need to develop new computing technologies to meet the needs of science, technology, and daily life. Due to its super-strong parallel computing capability and outstanding data storage capacity, DNA computing has become an important branch and hot research topic of new computer technology. DNA enzyme-free hybridization reaction technology is widely used in DNA computing, showing excellent performance in computing power and information processing. Studies have shown that DNA molecules not only have the computing function of electronic devices, but also exhibit certain human brain-like functions. In the field of artificial intelligence, activation functions play an important role as they enable artificial intelligence systems to fit and predict non-linear and complex variable relationships. Due to the difficulty of implementing activation functions in DNA computing, DNA circuits cannot easily achieve all the functions of artificial intelligence. DNA circuits need to rely on electronic computers to complete the training and learning process. Based on the parallel computing characteristics of DNA computing and the kinetic features of DNA molecule displacement reactions, this paper proposes a new activation function. This activation function can not only be easily implemented by DNA enzyme-free hybridization reaction reactions, but also has good nesting properties in DNA circuits, and can be cascaded with other DNA reactions to form a complete DNA circuit. This paper not only provides the mathematical analysis of the proposed activation function, but also provides a detailed analysis of its kinetic features. The activation function is then nested into a nonlinear neural network for DNA computing. This system is capable of fitting and predicting a certain nonlinear function. [ABSTRACT FROM AUTHOR]

Prospective composites, based on graphene (G) and hexagonal boron nitride (h-BN) nanoparticles, synthesized using a plasma jet and conducting polymer PEDOT:PSS, were used to create and study a set of sensors in the current study. The composites used were G:PEDOT:PSS (GPP) and G:h-BN:PEDOT:PSS (GBNPP). The PEDOT:PSS content in the composites was 10−3 wt%, and the ratio of G : h-BN was 1 : 1 in GBNPP. The development of these new highly conductive graphene-based composites makes it possible to create an active sensor layer with an ultra-low thickness of several nanometers. The ultra-high sensitivity of the current response, S, was ((2.0–3.3) × 106)% for GPP and GBNPP (2–3 printing layers) for a humidity range of 20–80%. The sensor response in the form of current pulses associated with human breathing has a range of ∼2–3 orders of magnitude. Two different processes are assumed to determine the form of the current pulse: the first is a fast process with a rise time of less than 1–4 seconds; the second is a relatively slow process with a front time of several tens of seconds. When touching with a finger (useful, for instance, for a flexible touchpad), a current response was observed as pulses of ∼2–3 orders of magnitude. We hypothesize that skin sweat is likely to play a critical role in the sensory response. Thus, this work presents an effective approach to creating a highly sensitive humidity sensor based on composite 2D materials. Moreover, the ultra-high sensitivity of the studied sensors is accompanied by their low cost and ease of manufacturing by 2D-printing. [ABSTRACT FROM AUTHOR]

In this paper, a novel type of tunable ultra-wide band and double-narrow band artificial electromagnetic absorption device is studied. This work uses a titanium nitride–titanium–tungsten (TiN–Ti–W) composite ring array, a TiN reflector layer, and a silver–titanium dioxide–silver (Ag–TiO2–Ag) three layer composite structure to prepare the absorption layer. The simulation results illustrate that the absorption rate can reach 96.6% when the absorption wavelength is 300–2800 nm. When the light source is backward incidence, ultra-narrow band absorption can occur at specific wavelengths of 465 nm and 932 nm. This proves that the absorber is in good agreement with the impedance matching theory. The research results of this work will provide a theoretical basis for the design and application of solar thermal energy conversion. [ABSTRACT FROM AUTHOR]

In this paper, we propose a borophene-based grating structure (BBGS) to realize multi-band plasmoninduced absorption. The coupling of two resonance modes excited by upper borophene grating (UBG) and lower borophene grating (LBG) leads to plasmon-induced absorption. The coupled-mode theory (CMT) is utilized to fit the absorption spectrum. The simulated spectrum fits well with the calculated result. We found the absorption peaks exhibit a blue shift with an increase in the carrier density of borophene grating. Further, as the coupling distance D increases, the first absorption peak shows a blue shift, while the second absorption peak exhibits a red shift, leading to a smaller reflection window. Moreover, the enhancement absorption effect caused by the bottom PEC layer is also analyzed. On this basis, using a three-layer borophene grating structure, we designed a three-band perfect absorber with intensities of 99.83%, 99.45%, and 99.96% in the near-infrared region. The effect of polarization angle and relaxation time on the absorption spectra is studied in detail. Although several plasmon-induced absorption based on two-dimensional (2D) materials, such as graphene, black phosphorus, and transition metal dichalcogenides (TMDs), have been previously reported, this paper proposes a borophene-based metamaterial to achieve plasmon-induced perfect absorption since borophene has some advantages such as high surface-to-volume ratios, mechanical compliance, high carrier mobility, excellent flexibility, and long-term stability. Therefore, the proposed borophene-based metamaterial will be beneficial in the fields of multi-band perfect absorber in the near future. [ABSTRACT FROM AUTHOR]

In this paper, we design a solar absorber based on the Si3N4–W–Ti–SiO2 insulator–metal–insulator structure and demonstrate it using the finite difference time domain (FDTD) method. The absorption rate of the absorber consisting of a multi-layer structure with cross etching is over 90% in the bandwidth of 500 nm to 2995 nm with an average absorption rate of 98.3%. There are three peaks at 620 nm, 1002 nm and 1761 nm with peak heights of 99.8%, 99.8% and 99.0%, respectively. By analyzing the distribution of electric and magnetic fields in different sections of the absorber, it is found that the physical mechanism of the structure with high absorptivity is due to the interaction of propagating surface plasmon resonance and local surface plasma resonance. The effects of different structural parameters and the angle of incidence of a light source on the absorber absorption are discussed. The absorber can be used in solar thermal systems, thermal photovoltaics and thermoelectronic devices. [ABSTRACT FROM AUTHOR]

Poly-drug therapy is now recognized as a crucial treatment, and the analysis of drug–drug interactions (DDIs) offers substantial theoretical support and guidance for its implementation. Predicting potential DDIs using intelligent algorithms is an emerging approach in pharmacological research. However, the existing supervised models and deep learning-based techniques still have several limitations. This paper proposes a novel DDI analysis and prediction framework called the Multi-View Semi-supervised Graph-based (MVSG) framework, which provides a comprehensive judgment by integrating multiple DDI features and functions without any time-consuming training process. Unlike conventional approaches, MVSG can search for the most suitable similarity (or distance) measurement among DDI data and construct graph structures for each feature. By employing a parameter self-tuning strategy, MVSG fuses multiple graphs according to the contributions of features' information. The actual anticancer drug data are extracted from the authoritative public database for evaluating the effectiveness of our framework, including 904 drugs, 7730 DDI records and 19 types of drug interactions. Validation results indicate that the prediction is more accurate when multiple features are adopted by our framework. In comparison to conventional machine learning techniques, MVSG can achieve higher performance even with less labeled data and without a training process. Finally, MVSG is employed to narrow down the search for potential valuable combinations. [ABSTRACT FROM AUTHOR]

A one-dimensional optical biosensing metastructure (OBM) with graphene layers is presented in this paper. It is realized by coherent perfect absorption (CPA) and operates in the transverse electric mode. It shows a strong linear fitting relationship between the refractive index (RI) of the analysis layer and the frequency corresponding to the absorption peak, and the R-square is up to 1. Additionally, based on the principle of CPA, the OBM can realize the function of multiple cancer cell detection by adjusting the detection range by controlling the phase difference of coherent electromagnetic waves. Its detection ranges are 1.34–1.355 and 1.658–1.662. Thanks to its high-quality factor, great figure of merit, and low detection limit, whose best values are, respectively, 6.9 × 104, 1.2 × 104 RIU−1, and 3.6 × 10−6 RIU, the detection of weak changes in the RI of a cancer cell is possible. Additionally, its sensitivity can reach 26.57 THz RIU−1. This OBM based on CPA has major implications for advancing the study and investigation into the application of CPA. It also provides a simple and efficient approach to distinguish cancer cells and may be widely used in the biomedical field. [ABSTRACT FROM AUTHOR]

Boron–carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B, 2023, 107, 014508], we identified a new conventional superconductor of LiB3C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations from periods 3, 4, and 5 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron–phonon interaction, we found that ternary compounds like CaB3C, SrB3C, TiB3C, and VB3C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a Tc of <31 K at moderate pressures. Our study demonstrates that fast screening of superconductivity by calculating zone-center electron–phonon coupling strength is an effective strategy for high-throughput identification of new superconductors. [ABSTRACT FROM AUTHOR]

Due to overuse of plastic products, decomposed microplastics (MPs) are widely spread in aquatic ecosystems, and will cause irreparable harm to the human body through the food chain. Traditional MP detection methods require cumbersome sample pre-processing procedures and complex instruments, so there is an urgent demand to develop methods to achieve simple on-site detection. Herein, a simple, sensitive, accurate, and stable MP detection method based on surface-enhanced Raman scattering (SERS) is investigated. Considering the hydrophobic problems of MPs, gold nanoparticle (AuNP) doped filter paper as a flexible SERS substrate is applied to capture MPs in the fiber pores. Benefitting from the electromagnetic (EM) hot spots generated by AuNPs, the Raman signal of MPs can be effectively enhanced. Meanwhile, the flexible SERS substrate has good sensitivity to a minimum detectable concentration of 0.1 g L−1 for polyethylene terephthalate (PET) in water, and the maximum enhancement factor (EF) can reach 360.5. Furthermore, the practicability of the developed method has been proved by the successful detection of MPs in tap water and pond water. This research provides an easy process, high sensitivity, and good reproducibility method for MP detection. [ABSTRACT FROM AUTHOR]

The cellulosic network of artificially acidified paper has been studied by 2D NMR relaxometry, NMR diffusometry and NMR diffusion–diffraction. Results show that the acidifying treatment enlarges the macropore structure of paper increasing the pore connectivity and modifying the exchange between water populations localized in amorphous cellulose. Acidification damage suggests that simple breaking of the amorphous portion of fibrils occurs. Nevertheless, under a specific acidifying condition, a rearrangement in the cellulose network seems to take place, with a reduction of the average macropore size and a loss of pore connectivity. The identification of water populations by 2D relaxation maps allows for monitoring the changes in cellulose water mobility due to the depolymerization process. In general the relaxation and self-diffusion results confirm that water mobility increases with acidification. [ABSTRACT FROM AUTHOR]

Several coarse-grained (CG) molecular dynamics models have been developed to predict the mechanical behaviors of mesoscale graphene structures because of the enormous promise of graphene in various carbon-based nanostructures and the spatiotemporal limitations of experimental testing and atomistic modeling. Although the CG models reduced the number of degrees of freedom and speeded up simulations, the increased mass of the beads caused a significant mismatch in the system's total kinetic and potential energy. In this paper, we propose an atom sampling method for mesoscale molecular dynamics simulations, which could effectively mitigate the consequences arising from the increased mass of the beads in the CG models while still maintaining the computational efficiency of CG models. Then, the Tersoff sampling model of graphene using the atom sampling method is developed to coarsen graphene in planar directions. The mechanical responses of monolayer graphene and multilayer graphene (MLG) assemblies are simulated by the Tersoff sampling model, and simulation results obtained with the all-atom (AA) Tersoff model and CG models are compared. The results show that the Tersoff sampling model can reduce the misfit of kinetic and potential energy due to the fact that temperature changes more accurately reproduce the mechanical behaviors of graphene in the elastic and fracture zones compared to the CG models. At the same time, it further validates the atom sampling method for mesoscale simulations. The atom sampling method can also be easily applied to isotropic fluids and ordered crystal structures (including established coarse-grained models of these substances). [ABSTRACT FROM AUTHOR]

In this paper, we have reviewed several equations for calculating the cooperative energy of two chemical bonds between three fragments/species, regardless of whether they are atoms, ions or molecules, and whether the bonds between them are intra- or intermolecular. It is emphasized that two chemical bonds upon cooperation in a new compound change the bond dissociation energy of each other exactly by the same quantitative value, their cooperative energy, regardless of the nature of the bonds or whether one bond is very weak and another one is very strong. However, the final benefit/drawback of weak bonds from this cooperation can be considerably larger than that of strong bonds. The above statements are supported by a computational study on the various types of inter- and intramolecular chemical bonds. [ABSTRACT FROM AUTHOR]

In this paper, a new GaSe/ZnS van der Waals heterostructure (vdWH) was constructed and a systematic analysis of the electronic structure, interfacial properties, and transport and photocatalytic capacity of the GaSe/ZnS vdWH was performed by using first-principles calculations. It was found that the heterostructure exhibited excellent photocatalytic performance for water splitting. The direct band gap of the heterostructure calculated using the hybrid HSE06 functional was 2.19 eV, which had a good visible light absorption ability. The electronic structure of the type-II band arrangement effectively reduced the recombination of electron–hole pairs. The heterostructure also showed excellent transport ability, and the carrier mobility of electrons and holes along different directions was greatly improved. Additionally, as the electric field strength increased, the band gap width of the GaSe/ZnS vdWH narrowed and the heterostructure characteristics transitioned from semiconductor to metal properties, which were attributed to the appearance of near-free electronic (NFE) states induced by the strong electric field. Meanwhile, the optical absorption capacity of the heterostructure was greatly improved compared to the ZnS monolayer, reaching 1.44 × 105 cm−1 at an incident photon energy of 8.65 eV. Therefore, the GaSe/ZnS vdWH was proved to be an excellent photocatalytic material for water splitting in the present study. [ABSTRACT FROM AUTHOR]

In our preceding paper (Y. Fukui et al., Phys. Chem. Chem. Phys., 2023, 25, 25594-25602), we reported a systematic study of the Ag+-ion conducting behaviour of silver iodide (AgI)-loaded mesoporous aluminas (MPAs) with different pore diameters and AgI-loading ratios. By optimising the control parameters, the Ag+-ion conductivity has reached 7.2 × 10-4 S cm-1 at room temperature, which is more than three orders of magnitude higher than that of bulk AgI. In the present study, the effect of silver bromide (AgBr)-doping in the AgI/MPA composites on Ag+-ion conductivity is systematically investigated for the first time, using variable-temperature powder X-ray diffraction, differential scanning calorimetry, and electrochemical impedance spectroscopy measurements. The AgBr-doped AgI/MPA composites, AgI-AgBr/MPA, formed a homogeneous β/γ-AgI-structured solid solution (β/γ-AgIss) for the composites with AgBr ≤ 10 mol%, above which the composites underwent a phase separation into β/γ-AgIss and face-centred cubic AgBr solid solutions (AgBrss). The onset temperature of the exothermic peaks attributed to the transition from α -AgI-structured solid-solution phase to β/γ-AgIss or AgBrss decreased with increasing the AgBr-doping ratio. The room-temperature ionic conductivity of the AgI-AgBr/MPA composites exhibited a volcano-type dependence on the AgBr-doping ratio with the highest value (1.6 × 10-3 S cm-1) when the AgBr content was 10 mol%. This value is more than twice as high as that of the highest conducting AgI/MPA found in our previous study. [ABSTRACT FROM AUTHOR]

The development of a high-efficiency, low-cost, and environmentally friendly catalyst for formaldehyde degradation is crucial for addressing the issue of indoor formaldehyde pollution. Given that modern individuals spend over 90% of their time indoors, effectively tackling indoor formaldehyde pollution holds significant importance. Therefore, this paper proposes an efficient catalyst for formaldehyde degradation: surface modification of MoS2 by single-atom Ni, which can convert formaldehyde into harmless H2O and CO2. The DFT method is employed to systematically investigate the oxidative degradation pathways of formaldehyde on the surface of Ni-doped MoS2. The research focuses on two common oxidative degradation pathways in both the L–H mechanism and E–R mechanism. Our findings demonstrate that these four reaction paths occur spontaneously within the temperature range of 300–800 K with a reaction equilibrium constant greater than 105. Moreover, even under extreme temperature conditions (100 K), the reaction rate remains favorable. Furthermore, our findings indicate that the minimum activation energy is merely 0.91 eV and H2O and CO2 only need to overcome an energy barrier of 0.71 eV for desorption from the catalyst surface. This substantiates its potential application both in indoor environments and under extreme temperature conditions. This theoretical research provides innovative ideas and strategies for effectively oxidizing formaldehyde. [ABSTRACT FROM AUTHOR]

In this study, the distribution of oxygen-containing functional groups on graphene with vacancies and topological defects was systematically investigated using advanced computational methods and the structure models for multi-defect graphene oxides (GOs) were proposed. All potential adsorption sites were considered through an automated structure generation program to identify energetically favorable structures. Unlike the pristine graphene surface where oxygen-containing functional groups always aggregate with each other, we observed a tendency for them to preferentially adsorb near defects. Furthermore, they may also be distributed on the same side or both sides of the defective graphene. These multi-defect GOs can exhibit either metallic or semiconducting properties. Notably, upon adsorbing the same oxygen-containing functional groups onto the surface of defective graphene, their electronic characteristics become homogeneous. The coexistence of vacancy/topological defects and oxygen-containing functional groups within the graphene lattice introduces intriguing mechanical anisotropic properties to graphene, including the uncommon negative Poisson's ratio. Additionally, these materials exhibit anisotropic optical behavior, displaying heightened absorption within the infrared and visible regions compared to pristine graphene. Finally, it is found that Li atoms are adsorbed stably on the surfaces of multi-defect GOs via the formation of LinO/LimOH clusters. The research findings presented in this paper, encompassing the development of structural models for multi-defect GOs, could provide crucial insights into the properties and potential applications of graphene oxides. [ABSTRACT FROM AUTHOR]

In this paper, we introduce a novel molecular switch paradigm that integrates spin crossover complexes with the Fano resonance effect. Specifically, by performing density-functional theory calculations, the feasibility of achieving Fano resonance using spin crossover complexes is demonstrated in our designed molecular junctions using the complex {Fe[H2B(pz)2]2[Bp(bipy)]} [pz = 1-pyrazolyl, Bp(bipy) = bis(phenylethynyl)(2,2′-bipyridine)]. It is further revealed that the Fano resonance, particularly the Fano dip, is most prominent in the junction with cobalt tips among all the schemes, together with the spin-filtering effect. Most importantly, this junction of cobalt tips is able to exhibit three distinct conductance states, which are controlled by the modulation of Fano resonance due to the spin-state transition of the complex and the applied gate voltage. Such a molecular switch paradigm holds potential for applications in logic gates, memory units, sensors, thermoelectrics, and beyond. [ABSTRACT FROM AUTHOR]

Protein–ligand binding affinity prediction plays an important role in the field of drug discovery. Existing deep learning-based approaches have significantly improved the efficiency of protein–ligand binding affinity prediction through their excellent inductive bias capability. However, these methods only focus on fragmented three-dimensional data, which truncates the integrity of pocket data, leading to the neglect of potential long-range interactions. In this paper, we propose a dual-stream framework, with amino acid sequence assisting the atomic data fusion for graph neural network (termed SadNet), to fuse both 3D atomic data and sequence data for more accurate prediction results. In detail, SadNet consists of a pocket module and a sequence module. The sequence module expands the "receptive field" of the pocket module through a mid-term virtual node fusion. To better integrate sequence-level information from the sequence module and 3D structural information from the pocket module, we incorporate structural information for each amino acid within the sequence module. Besides, to better understand the intrinsic relationship between sequences and 3D atomic information, our SadNet utilizes information stacking from both the early stage and later stage. Experimental results on publicly available benchmark datasets demonstrate the superiority of the proposed dual-stream approach over the state-of-the-art alternatives. The code of this work is available online at https://github.com/wardhong/SadNet. [ABSTRACT FROM AUTHOR]

Mechanochemical methods either under neat or liquid assisted conditions have proven to be successful in making cocrystals. In this paper we compare the outcome of cocrystallization using two different mechanochemical methods, ball milling (BM) and resonant acoustic mixing (RAM), with solution crystallization. Racemic binaphthol and benzoquinone based binary and ternary cocrystals were investigated by BM and RAM. Both mechanochemical methods were successful in making the binary and ternary cocrystals that have been observed in solid state and solution. It is shown that the type of mechanochemical force imparted to the sample is very different between BM and RAM and this in turn leads to different cocrystallization outcomes. Thus, different mechanochemical methods should not be treated as the same and care must be taken when choosing a mechanochemical method for a particular application. [ABSTRACT FROM AUTHOR]

CsPbBr3 nanoplatelets (NPLs), as some of the two-dimensional lead halide perovskites, have been intensively investigated due to their outstanding photophysical and photoelectric properties. However, there remain unclear fundamental issues on their carrier kinetics and the low-energy tail in their photoluminescence (PL) spectrum. In this paper, we synthesized CsPbBr3 NPLs with five [PbBr6]4− monolayers and performed comprehensive studies by using steady-state absorption, PL, and femtosecond transient absorption (fs-TA) spectroscopic measurements. We determined both the biexciton Auger recombination time (7 ± 2 ps) and trapped exciton lifetime (110 ± 15 ps) of the five monolayer CsPbBr3 NPLs. We also investigated the origin of the low-energy tail emission in their PL spectrum. More importantly, we found that a negative ΔA feature in the energy range of 2.45–2.55 eV appears in their fs-TA spectrum at 2, 4 and 10 ps delay times, which could help them act as a laser gain medium. The low-energy tail emission in their PL spectrum overlaps well with the negative ΔA feature in the energy range of 2.45–2.55 eV in their fs-TA spectrum at 2, 4 and 10 ps delay times. [ABSTRACT FROM AUTHOR]

The present paper investigates one of the hydrazone derivatives (BTH with a D–π–A structure) based on density functional theory. With the computation results of ground state absorption (GSA), excited-state absorption (ESA) and multi-photon absorption (MPA), the optical limiting effect observed in the experiment for the BTH molecule can be well predicted and elucidated by the MPA-ESA mechanism. The analysis of the hole–electron and the electron density differences between two transition states reveal that the main transitions involved in the GSA and ESA of BTH could be recognized as local excitation. Based on these observations, four novel hydrazone derivatives based on the BTH unit with a D1–D–Ai–π–A structure were designed to promote intramolecular charge transfer (ICT). It shows that the ICT effect is well improved by adding the D1 and Ai units. Compared with the original BTH molecule, the main bands of GSA and ESA of D1–D–Ai–π–A molecules are both red-shifted. In addition, GSA, ESA and MPA probabilities are all improved because the obvious charge transfer character results in the transition dipole moment change from localized to delocalized. Accordingly, the optical limiting effect in these hydrazone derivatives is well enhanced. These observations provide guidance for designing novel optical limiting materials based on the hydrazone derivatives. [ABSTRACT FROM AUTHOR]

In this paper, we theoretically present and numerically demonstrate an actively tunable and switchable multi-functional metamaterial based on vanadium dioxide (VO2) and graphene in the terahertz region. When VO2 is in the metallic phase, the proposed metamaterial serves as a multi-band perfect absorber, which exhibits the characteristics of insensitive polarization and robust tolerance for variations of the incidence angle. When VO2 is in the insulator phase, the proposed metamaterial acts as a polarization converter, which can simultaneously achieve perfect linear-to-linear and linear-to-circular polarization conversions. The simulation results show the cross-polarization conversion rate can reach ∼100% at the frequency region from 6.09 to 6.43 THz as well as 8.15 THz. Moreover, the ellipticity of linear-to-circular polarization conversion reaches ±1 at frequencies of 5.75 and 8.34 THz, respectively, which means the linear polarization waves can be completely converted into circular polarization waves. The proposed metamaterial provides new insight for the design of optoelectronic devices with multi-functionality in the terahertz region. [ABSTRACT FROM AUTHOR]

Photothermal materials generally suffer from challenges such as low photothermal conversion efficiency and inefficient full-spectrum utilization of solar energy. This paper proposes gradient refractive index transparent ceramics (GRITCs) integrated with subwavelength nanostructure arrays and simulates the synergistic anti-reflection effect by an admittance recursive model. An innovative subwavelength structure, possessing a superior light-trapping capability, is initially crafted based on this model. Subsequently, various intelligent optimization algorithms including genetic algorithm, particle swarm optimization, and simulated annealing are employed to optimize the structure of gradient refractive index films respectively. Finally, the photothermal conversion efficiencies of devices based on different photothermal materials are calculated. The simulations and finite-difference time-domain calculations demonstrate that the three-layer GRITCs integrated with an optimal SNA exhibit outstanding full-spectrum and omnidirectional anti-reflection performance. The solar transmittance of the devices can exceed 97% for light wavelengths ranging from 300 to 2500 nm over the full angle of incidence. Our results reveal that the synergistic anti-reflection effect in the SNAs and GRITCs can enhance the photothermal conversion efficiency by more than 20%. [ABSTRACT FROM AUTHOR]

In this paper we investigate the relationship between the conductivity effective mass and exfoliation energy of materials to assess whether automatic sampling of the electron band structure can predict the presence of and ease of separating chemically bonded layers. We assess 22 976 materials from the Materials Project database, screen for only those that are thermodynamically stable and identify the 1000 materials with the highest standard deviation for p-type and the 1000 materials with the highest standard deviation for n-type internal conductivity effective mass tensors. We calculate the exfoliation energy of these 2000 materials and report on the correlation between effective mass and exfoliation energy. A relationship is found which is used to identify a previously unconsidered two-dimensional material and could streamline the modelling of other two-dimensional materials in the future. [ABSTRACT FROM AUTHOR]

Continuous efforts are ongoing to discover new luminescent materials with appropriate properties for applications in medicine, serving as theranostic agents for healing and bioimaging. In this paper, novel single-phase carbonated calcium chlorapatite (Ca10(PO4)5(CO3)Cl2, abbreviated as CaClAp-CO3) phosphors activated with varying concentrations of Sm3+ ions were successfully fabricated using both co-precipitation and hydrothermal methods to investigate the influence of the synthesis techniques on the physicochemical properties of these materials. The effects of doping concentration of Sm3+ ions and synthesis techniques on the structure, photoluminescence (PL), energy transfer, substitute sites, fluorescence lifetime and luminescence colour of phosphors were investigated. The synthesized phosphors were characterized by X-ray diffraction (XRD) to confirm their crystal phase structure and purity. Vibrational features and the incorporation of carbonate ions were verified using Fourier-transform infrared (FTIR) spectroscopy. The obtained materials emit reddish-orange light, primarily from the most intense 4G5/2 → 6H7/2 transition. The electric dipole to magnetic dipole transition ratio (ED/MD), CIE colour coordinates and colour purity were determined to provide additional insights into the spectroscopic attributes of the obtained phosphors. In addition, the concentration quenching was also observed, and its mechanism was proposed based on theoretical calculations showing the multipolar interactions. [ABSTRACT FROM AUTHOR]

The mechanism of charge photogeneration in neat conjugated polymers has long been controversial and a unified explanation has not been achieved so far. In this paper, we use a surface hopping method to simulate the excited-state dynamics of a system composed of five π-stacked polymer chains. In this system, polaron pairs (PPs) with large electron–hole distance can be seen as free charges. The surface hopping method is based on the Pariser–Parr–Pople (PPP) Hamiltonian and the excited states of the system are calculated with configuration interaction singles (CIS) formalism. During the simulations, the yields of PPs and free charges are calculated using a statistical method. By comparison, it is found that impurity and excess energy have significant effects on the yields of PPs and free charges. Free charges are difficult to be generated in neat systems with small excess energy. Free charges come from direct dissociation of high-energy excitons. [ABSTRACT FROM AUTHOR]