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The rare-earth chalcogenide Er 2 Te 3 exhibits substantial promise as an innovative thermoelectric material. However, there have been limited studies exploring its thermoelectric properties in depth. Our study employed a first-principles approach in conjunction with the semi-classical Boltzmann transport theory to investigate the collaborative modulation of the thermoelectric transport properties of Er 2 Te 3 through the concurrent application of sulfur-group elements doping and strain engineering. The findings demonstrate that, in the presence of the synergistic interplay of doping and strain, the maximum power factor (PF) of p-type Er 2 Te 3 at 300 K increases to approximately 1.8 mW·m−1·K−2, while n-type Er 2 Te 3 is elevated to approximately 18 mW·m−1·K−2. Furthermore, the cooperative effects of doping and strain augmentation raise the optimal thermoelectric figure of merit (ZT) of p-type Er 2 Te 3 material to 0.3 at 300 K and n-type Er 2 Te 3 material to 1.35 when subjecting the n-type Er 2 Te 2.82 Po 0.18 system to a −2% strain. These results suggest that even minor doping can yield similar enhancements in the thermoelectric performance of Er 2 Te 3 , particularly under conditions of smaller strain. Consequently, our work underscores the significance of synergistic interactions between doping and strain engineering as potent means to augment the thermoelectric performance of Er 2 Te 3 materials. In light of the practical feasibility of the fabrication techniques employed, this novel rare-earth chalcogenide material warrants further scrutiny and subsequent exploration within experimental domains. [Display omitted] • The effectiveness of combining doping and strain to improve the thermoelectric performance of Er 2 Te 3. • This innovative rare-earth chalcogenide material Er 2 Te 3 is a promising thermoelectric material. • It as a promising contender for room-temperature thermoelectric applications. [ABSTRACT FROM AUTHOR]

Research has estimated the associations of lifestyle at one-time point with the risk of dementia and hippocampal volume, but the impact of lifestyle transition on dementia and hippocampal volume remains unclear. This study aims to examine the associations of lifestyle transition with the risk of dementia and hippocampal volume. Based on data from the UK Biobank, a weighted lifestyle score was constructed by incorporating six lifestyle factors. Within each baseline lifestyle group (i.e., healthy , intermediate , and unhealthy), lifestyle transition was classified into decline , maintenance , and improvement. Cox proportional hazard regression was used to estimate the association of lifestyle transition and incident dementia (N = 16,305). A multiple linear regression model was used to estimate the association between lifestyle transition and hippocampal volume (N = 5849). During a median follow-up period of 8.6 years, 120 (0.7 %) dementia events were documented. Among participants with healthy baseline lifestyles, the improvement group had a lower risk of incident dementia (HR: 0.18, 95 % CI: 0.04–0.81) and a larger hippocampal volume (β = 111.69, P = 0.026) than the decline group. Similar results were observed among participants with intermediate baseline lifestyles regarding dementia risk but not hippocampal volume. No benefits were observed in the improvement group among those with unhealthy baseline lifestyles. A lower incidence of dementia than other cohort study and this may have resulted in an underestimation of the risk of dementia. Earlier transitions to healthier lifestyle were associated with reduced risk of incident dementia and decreased hippocampal atrophy. • Earlier transitions to healthier lifestyle were associated with reduced risk of dementia and decreased hippocampal atrophy • Modifications of lifestyle risk factors can be effectively preventing hippocampal atrophy and dementia • Major efforts are needed to improve the health lifestyles of middle-aged adults and reduce their dementia risks as they age [ABSTRACT FROM AUTHOR]

In this work, we designed a series of butterfly type organic dyes, named ME07 - ME13 by introducing such as triphenylamine, phenothiazine, coumarin groups etc. as electron donors and further investigated their absorption spectra using density functional theory (DFT) and time-dependent DFT (TDDFT). All designed dyes cover the entire visible absorption spectrum from 300 to 800 nm. It's fascinating that ME13 molecule has two absorption peak and the molar coefficient of two absorption peaks are above 4.645 × 10 4 M −1 ·cm −1 . The light absorption area of ME13 exhibits an increment of 16.5–19.1% compared to ME07 - ME12 . Furthermore, we performed a detailed analysis on their geometrical and electronic properties, including molecular structures, energy levels, light harvesting efficiency (LHE), driving force (ΔG inject ), regeneration (ΔG regen ),electron dipole moments (μ normal ), intermolecular electron transfer and dye/(TiO 2 ) 38 system electron transitions. The results of calculation reveal that double coumarin donors in ME13 are promising functional groups for butterfly type organic dye sensitizers. It is expected that the design of double donors can provide a new strategy and guidance for the investigation in high efficiency dye-sensitized devices. [ABSTRACT FROM AUTHOR]

Based on the experimentally synthesized dye JZ145 , we designed a series of novel D-A-π-A dyes SPL201-SPL211 with different π-conjugated bridges and a new auxiliary withdrawing group for highly efficient dye-sensitized solar cells (DSSCs) using density functional theory (DFT) and time-dependent DFT(TDDFT). The molecular structures, energy levels, absorption spectra, light-harvesting efficiency (LHE), driving force of injection(ΔG inj ) and regeneration(ΔG reg ) , electron dipole moment (μ normal ) and lifetime of the first excited state(τ) were all scrutinized in details. Results reveal that the additional withdrawing group A2 and the π-conjugated group di-η-hexyl-substituted cyclopentadithiophene (CPDT) are more promising functional groups for the organic dyes with D-A-π-A structure. We further designed SPL212 and SPL213 by employing indoline group as donor, the above screened functional groups as π-conjugated bridge and additional withdrawing group, biscarbodithiolic acid and dicyanovinyl sulfonic acid groups as acceptor group. We found that SPL212 exhibits not only a higher molar extinction coefficient with an increment of 30.8%, larger excited state lifetime and an obvious redshift of 201 nm but also a broader absorption spectrum covering the entire visible range even up to near-IR of 1200 nm compared to JZ145 . So, SPL212 can be used as a promising candidate for DSSCs. In addition, the results also prove that biscarbodithiolic acid may be more favorable than dicyanovinylsulfonic acid as acceptor group in DSSCs. [ABSTRACT FROM AUTHOR]

Placental dysfunction is considered as one of the main etiologies of fetal intrauterine growth retardation (IUGR). MicroRNAs (miRNAs) have been demonstrated to be a vital epigenetic modification involved in regulating the placental function and pregnancy outcomes in mammals. However, the mechanisms underlying placenta-specific miRNAs involved in the occurrence and development of pig IUGR remain unclear. In this work, we compared the placental morphologies of piglets with IUGR and normal birth weight (NBW) by using histomorphological analysis and performed a miRNA–mRNA integrative analysis of the gene expression profiles of IUGR and NBW placentas through RNA sequencing. We also investigated the role of differentially expressed ssc-miR-339-5p/GRIK3 through an in vitro experiment on porcine trophoblast cells (PTr2). IUGR piglets had significantly lower birth weight, placental weight, placental efficiency, and placental villus and capillary densities compared with the NBW piglets (P < 0.05). A total of 81 differentially expressed miRNAs and 726 differentially expressed genes in the placentas were screened out between the IUGR and NBW groups. The miRNA–mRNA interaction networks revealed the key core miRNA (ssc-miR-339-5p) and its corresponding target genes. Subsequently, we found that upregulation of ssc-miR-339-5p significantly inhibited the migration and proliferation of PTr2 cells (P < 0.05). The dual-luciferase reporter system showed that GRIK3 was the target gene of ssc-miR-339-5p, and the transcription level of GRIK3 may be negatively regulated by ssc-miR-339-5p. Additionally, overexpression of ssc-miR-339-5p significantly increased (P < 0.05) the mRNA expression levels of genes involved in the cytokine–cytokine receptor interaction pathway. These results indicate that ssc-miR-339-5p may affect the migration and proliferation of trophoblast cells by regulating the expression of GRIK3 and altering the placental inflammatory response, resulting in a suboptimal morphology and function of the placenta and the development of pig IUGR. • IUGR piglets had poor development of placental villi and capillary compared with normal birth weight (NBW) piglets. • Upregulation of ssc-miR-339-5p remarkably inhibited migration and proliferation of PTr2 and decreased expression of GRIK3. • ssc-miR-339-5p may alter placental inflammatory response resulting in suboptimal development of pig IUGR. [ABSTRACT FROM AUTHOR]

[Display omitted] • Our ML model can efficiently predict the absorption spectrum of dye molecules. • Our ML model avoid the complex process in the DFT and experimental. The organic dye molecules have attracted significant attention due to their wide range of potential applications. However, the traditional method is time-consuming, while experimental synthesis methods involve complex processes. To streamline the performance evaluation process, we focus on predicting the absorption spectra of organic dyes without using excited states calculations. We built four prediction models of machine learning algorithms and used them to predict the absorption spectra of organic dyes. We obtained a machine learning model that can efficiently predict the absorption spectrum of dye molecules by optimizing the structure and energy level information of the ground state of dyes. [ABSTRACT FROM AUTHOR]

Photocatalytic hydrogen production, capable of dissociating water to make hydrogen using sunlight as abundant and clean energy, provides a promising solution for energy crisis. However, currently dominated metal complexes photosensitizers are based on precious and rare metal elements, which prohibits large scale applications. Herein, based on the experimental dye Eosin Y (EY 2− ), we report a series of metal-free organic dyes EY 2- 1- EY 2- 18 and present a systematic study on their ground-state geometry, electrochemistry, energy gap, reduction potential and driving force by using density functional theory (DFT) and time-dependent DFT (TDDFT). The calculated results show that compared to other dyes, the dye EY 2- 11 has a large visible light absorption range, a higher reduction potential and greater driving force, which indicates that EY 2- 11 is a promising candidate for the visible-light-driven hydrogen production. Our theoretical researches are expected to provide valuable insights for designing efficient metal-free organic photosensitizers. [Display omitted] • The non-noble metal photocatalytic hydrogen production system was further constructed by designing organic photosensitizer. • Reasonable matching of hydrogen production system is helpful to the realization of high hydrogen production performance. • EY 2- 11 has better catalytic performance by visible light, which indicates that EY 2- 11 is a promising candidate. • Provide valuable insights for designing efficient organic photosensitizers. [ABSTRACT FROM AUTHOR]

Mild cognitive impairment (MCI) is a transitional stage between normal cognitive aging and dementia that increases the risk of progressive cognitive decline. Early prediction of MCI could be beneficial for identifying vulnerable individuals in the community and planning primary and secondary prevention to reduce the incidence of MCI. A narrative review and cohort study. We review the MCI prediction based on the assessment of sociodemographic factors. We included participants from 3 surveys: 8915 from wave 2011/2012 of the China Health and Retirement Longitudinal Study (CHARLS), 9765 from the 2011 Chinese Longitudinal Healthy Longevity Survey (CLHLS), and 1823 from the 2014 Rugao Longevity and Ageing Study (RuLAS). We searched in PubMed, Embase, and Web of Science Core Collection between January 1, 2019, and December 30, 2022. To construct the composite risk score, a multivariate Cox proportional hazards regression model was used. The performance of the score was assessed using receiver operating characteristic (ROC) curves. Furthermore, the composite risk score was validated in 2 longitudinal cohorts, CLHLS and RuLAS. We concluded on 20 articles from 892 available. The results suggested that the previous models suffered from several defects, including overreliance on cross-sectional data, low predictive utility, inconvenient measurement, and inapplicability to developing countries. Our empirical work suggested that the area under the curve for a 5-year MCI prediction was 0.861 in CHARLS, 0.797 in CLHLS, and 0.823 in RuLAS. We designed a publicly available online tool for this composite risk score. Attention to these sociodemographic factors related to the incidence of MCI can be beneficially incorporated into the current work, which will set the stage for better early prediction of MCI before its incidence and for reducing the burden of the disease. [ABSTRACT FROM AUTHOR]

Laser dye molecules play an important role in tunable lasers due to enhancing the laser radiation intensity and increasing the laser adjustable range. The broad spectral bandwidth and visible light absorption allows for the evaluation of multiple fluorescence quenching mechanisms such as excition formation, photoinduced electron transfer, and excited-state proton transfer. A series of organic dye molecules (LD1-4 、 LA2-5 、 LU1-5 、 LV1-4 、 LI1-4) consisting of simple electron donor (D), conjugated bridge (π) and electron acceptor (A) units were designed using first-principles calculations in order to evaluate their potential for applications in tunable lasers. Furthermore, the optical and electronic properties of the dye molecules are analyzed in detail using density functional theory (DFT) and time-dependent density functional theory (TDDFT), including spectral parameters, energy levels and orbital contributions of organic dye molecules. The results indicate that LI1-3 show high molar extinction coefficient, visible light full color absorption and obvious red-shifted compared to the experimentally synthesized dye LA3. In particular, the newly designed LI3 exhibits not only a 190 nm red-shifted and a higher molar extinction coefficient with an increment of 19%, but also has an extremely broad absorption spectrum covering entire visible absorption spectrum from 380 to 750 nm compared to LD1. We also find that the dyes with dithiophene groups and naphthalene group as the electron donors are better absorption spectrum than dyes with double bond group and benzene group. These calculated results will hopefully contribute to the further development of novel laser dye molecules and further provide scientific support and theoretical guidance for subsequent related research. Image 1 • A rational and efficient dyes design approach is developed. • Provide a proof of principle based on molecular fragment composition by in-silico. • Optimize the overall properties of the molecular by optimizing individual functional building blocks. [ABSTRACT FROM AUTHOR]

Structuring of noble metal nanoparticles on transition metal dichalcogenide nanosheets induces significantly enhanced electronic, optical, and catalytic functions. However, the synthesis of multifunctional hybrids is always time-consuming and involves multiple steps. Herein, a ternary Au nanoparticle-ferrocene-WS 2 nanosheet (AFW) composite has been prepared by a facile one-step sonochemical approach. Stripped WS 2 nanosheets were functionalized with ferrocene monocarboxylic acid (FMC) and gold nanoparticles (AuNPs) by making use of the strong coordinative interaction of carboxyl groups with tungsten atoms. The AuNPs decorating the WS 2 nanosheet not only increase the water solubility of WS 2 nanosheet and surface area of the modified electrode, but also act as electron transport bridges to aid the tunneling of electrons from the small redox molecule, FMC, through the space to the electrode on which they are mounted. Furthermore, the ternary AFW nanocomposite could effectively avoid the leaching of FMC from the nanocomposite matrix and provided a suitable environment for the immobilized biomolecules. Combining the immune magnetic beads technology and the AFW nanocomposite with aforementioned advantages, a high-performance electrochemical immunosensor was successfully developed using carbohydrate antigen 72–4 (CA72-4) as a model analyte. A linear relationship in the range of 2–50 U/L for the detection of CA72-4 was found with a low detection limit of 0.6 U/L. In addition, the biosensor showed excellent performance in selectivity, stability, and reproducibility. Thus, this work not only proposes a facile avenue for preparing a 2D WS 2 nanocomposite with multifunctional properties but also opens up a new method to extend the application of WS 2 -based materials in biological sensing. Image 1 A multifunctional Au nanoparticles-ferrocene-WS 2 nanosheet composite has been prepared by a facile one-pot ultrasonic synthesis approach. Combining with the immune magnetic beads technology, a high performance electrochemical immunosensing platform has been developed for the highly sensitive detection of CA72-4 in human serum samples. • One-pot ultrasonic process for preparing Multifunctional Au nanoparticles-ferrocene-WS 2 nanocomposite (AFW). • AFW nanocomposite with enhanced electrochemical property was presented. • Combining with the immune magnetic beads technology to develop immunosensing platform. • A new avenue for design of WS 2 nanosheet based sensing platform. [ABSTRACT FROM AUTHOR]

Auxiliary acceptor groups play a crucial role in D-A-π-A structured organic dyes. In this paper, we designed three D-A-π-A structured organic molecules based on the prototype dye QT-1 , named ME18 – ME20 , and further investigated their electronic and optical properties with density functional theory (DFT) and time-dependent DFT (TDDFT). The calculated results indicate that the scope and intensity of dyes' absorption spectra have some outstanding changes by inserting auxiliary groups. ME20 has not only 152 nm redshifts to long wave orientation, but also 78% increased oscillator strength compared to QT-1 , and its absorption spectrum broadens region even up to 1400 nm. Then, we studied the reason that the effect of the introduced different auxiliary acceptor groups in these dyes through their ground states geometries and energy levels, electron transfer and recombination rate. [ABSTRACT FROM AUTHOR]

[Display omitted] It is very important to seek visible light photosensitizers with high catalytic activity and continuous reaction stability to promote the development of the homogeneous photocatalytic hydrogen production. The study shows that the hydrogen production activity of organic dyes is higher than that of noble metal complexes under the same experimental conditions, so the pure organic dyes can effectively reduce the hydrogen production reaction cost under the premise of ensuring the photocatalytic activity. In this work, we take rhodamine photosensitizers S150 to replace S in the xanthene ring as the prototype and modify its structure by extending side chain. We further comprehensively study the electronic and optical properties of newly designed photosensitizer molecules by density functional theory (DFT). The results indicate that both S156 and S162 molecules exhibit excellent light absorption properties, such as wide range of absorption spectrum and good visible light response. The molar extinction coefficient of S156 molecule is as high as 2.65 × 10 4 M - 1 · c m - 1 . And the molecules that are screened out have a larger photoinduced electron transfer drive and more negative reduction potential. The reduction potential of S162 (-0.76 V vs SCE) is 22.6 % higher than that of S150, which suggests that S162 has more outstanding photocatalytic performance of hydrogen production than S150. So the dyes extended by the 3-(methoxymethyl) Heptane side chain are very promising candidates for homogeneous photocatalytic hydrogen production photosensitizer systems. [ABSTRACT FROM AUTHOR]

The cyano group ( CN) of the acceptor in organic sensitizers plays an important role for highly efficient dye-sensitized solar cells. In this paper, three 5, 6-difluoro-2,1,3-benzothiadiazole (DFBTD) organic molecules with different number of CN units, named ME15 , ME16 and ME17 , were investigated by the density functional theory (DFT) and time-dependent DFT (TDDFT). We analyzed the CNs effects on the electronic structures, optical properties, adsorption modes and electron transfer and injection. The result shows that ME17 has the largest maximum absorption wavelength (λ max ) among these new designed dyes due to the strong electron withdrawing ability of two CNs. In addition, CN greatly influence the adsorption modes of dye/TiO 2 and electron injection mechanism. ME16 with one CN also has good optical absorption properties and its acceptor has the strongest coupling strength with the TiO 2 semiconductor which is favorable for electron transfer and injection. Thus, we believe that the number of CN groups in acceptor should be moderate and one CN in D-A-π-A structure dyes may be the more appropriate focusing on the light harvesting ability, electron transfer and electron injection. [ABSTRACT FROM AUTHOR]

Hybrid concrete (HC) structures are being promoted in China, as well as in other countries. The construction process of HC structures differs from that of traditional cast-in-situ (CiS) structures in two aspects: 1) the construction unit for HC structures is no longer a floor or a construction zone, but a single component, 2) both PC components and CiS components exist in HC structures, and are usually being constructed in parallel. Thus, the optimization of component-level construction schedule considering the construction sequence of different PC and CiS components is necessary for HC structures. However, existing studies about construction sequence optimization or schedule optimization have not taken such aspects into account. To fill the research gaps, this study proposes an approach to optimize the component-level construction schedule for HC structures. An optimization model for the component-level resource-constrained project scheduling problem for HC structures (C-RCPSP-HC) is formulated, involving the precedence relationships and resource constraints, with the objectives of the minimization of the construction makespan and the construction cost. To solve the C-RCPSP-HC model, a multi-objective discrete symbiotic organisms search (MODSOS) is developed to obtain the non-dominated solutions. A case study originated from a real project is conducted to verify the proposed approach. The result shows: 1) the component-level construction schedule optimized by the proposed approach is superior to the traditional construction zone-level construction schedule in eliminating construction conflicts, and contributes to shortening the makespan, decreasing the cost, and enhancing the resource utilization efficiency, 2) the proposed MODSOS has better comprehensive performance than other competitive multi-objective optimization algorithms in solving the C-RCPSP-HC model, as far as convergence, spread, and spacing are concerned. For future improvement, the estimation of the construction durations of activities from historical data will be done by using artificial intelligence methods. Besides, Building Information Modeling will be integrated to automate the data extraction. • A model for component-level resource-constrained project scheduling problem for hybrid concrete structures is proposed. • A multi-objective discrete symbiotic organisms search is developed to solve the proposed model. • A case study is carried out on the construction of a hybrid concrete shearing wall structure. • The component-level schedule contributes to improving the makespan, cost, and resource utilization. [ABSTRACT FROM AUTHOR]

In this study, the structural, electronic and optical properties of CuXY 2 (X = Si, Ge, Y = P, As) materials were computed via first-principles DFT calculations. The obtained results are quite consistent with the experimental data and previous theoretical data. CuSiP 2 , CuSiAs 2 , CuGeP 2 and CuGeAs 2 are direct and narrow band gap semiconductors with band gap energies of 0.80 eV, 0.62 eV, 0.53 eV and 0.35 eV, respectively. In the upper and lower bands, the s, p and d atomic orbitals were the main contributors. The s, p and d bonding orbitals contributed substantially to the total and partial density of states in the formation of the valence band and conduction band. The electronic charge density revealed that the bonding nature was a mixture of covalent and ionic bonds. The optical features of these materials were studied and discussed in terms of the dielectric function, refractive index, optical conductivity, reflectivity and loss function. The high reflectivity and direct band gap of these compounds in the ultraviolet and visible ranges of electromagnetic energy (photon) revealed the potential utilization of these materials in optoelectronic applications. [ABSTRACT FROM AUTHOR]