Impact of body composition parameters, age, and tumor staging on gastric cancer prognosis.

BACKGROUND: Research studies on gastric cancer have not investigated the combined impact of body composition, age, and tumor staging on gastric cancer prognosis. To address this gap, we used machine learning methods to develop reliable prediction models for gastric cancer. METHODS: This study included 1,132 gastric cancer patients, with preoperative body composition and clinical parameters recorded, analyzed using Cox regression and machine learning models. RESULTS: The multivariate analysis revealed that several factors were associated with recurrence-free survival (RFS) and overall survival (OS) in gastric cancer. These factors included age (≥65 years), tumor-node-metastasis (TNM) staging, low muscle attenuation (MA), low skeletal muscle index (SMI), and low visceral to subcutaneous adipose tissue area ratios (VSR). The decision tree analysis for RFS identified six subgroups, with the TNM staging I, II combined with high MA subgroup showing the most favorable prognosis and the TNM staging III combined with low MA subgroup exhibiting the poorest prognosis. For OS, the decision tree analysis identified seven subgroups, with the subgroup featuring high MA combined with TNM staging I, II showing the best prognosis and the subgroup with low MA, TNM staging II, III, low SMI, and age ≥65 years associated with the worst prognosis. CONCLUSION: Cox regression identified key factors associated with gastric cancer prognosis, and decision tree analysis determined prognoses across different risk factor subgroups. Our study highlights that the combined use of these methods can enhance intervention planning and clinical decision-making in gastric cancer.

Tuning the Red-to-Green-Upconversion Luminescence Intensity Ratio of Na3ScF6: 20% Yb3+, 2% Er3+ Particles by Changes in Size.

Na3ScF6: 20% Yb3+, 2% Er3+ samples were synthesized with different reaction times and reaction temperatures using the solvothermal method. We carried out a series of tests on Na3ScF6 crystals. The XRD patterns showed that the monoclinic phases of the Na3ScF6 samples could be synthesized under different reaction conditions, and doping with Yb3+ ions and Er3+ ions did not change the crystal structures. The SEM images showed that the sizes of the samples gradually increased with reaction time and reaction temperature. The fluorescence spectra showed that the emission peaks of the prepared samples under 980 nm near-infrared (NIR) excitation were centered at 520 nm/543 nm and 654 nm, corresponding to the 2H11/2/4S3/2→4I15/2 and 4F9/2→4I15/2 transitions, respectively. With the increasing size of the samples, the emission intensities at 654 nm increased and the luminescence colors changed from green to red; at the same time, the red-to-green luminescence intensity ratios (IR/IG ratios) increased from 0.435 to 15.106-by as much as ~34.7 times. Therefore, this paper provides a scheme for tuning the IR/IG ratios of Na3ScF6: 20% Yb3+, 2% Er3+ samples by changing their sizes, making it possible to enhance the intensity of red upconversion, which has great potential for the study of color displays and lighting.

Metal-Doped C3B Monolayer as the Promising Electrocatalyst for Hydrogen/Oxygen Evolution Reaction: A Combined Density Functional Theory and Machine Learning Study.

The development of high-efficiency electrocatalysts for hydrogen evolution reduction (HER)/oxygen evolution reduction (OER) is highly desirable. In particular, metal borides have attracted much attention because of their excellent performances. In this study, we designed a series of metal borides by doping of a transition metal (TM) in a C3B monolayer and further explored their potential applications for HER/OER via density functional theory (DFT) calculations and machine learning (ML) analysis. Our results revealed that the |ΔG*H| values of Fe-, Ag-, Re-, and Ir-doped C3B are approximately 0.00 eV, indicating their excellent HER performances. On the other hand, among all the considered TM atoms, the Ni- and Pt-doped C3B exhibit excellent OER activities with the overpotentials smaller than 0.44 V. Together with their low overpotentials for HER (<0.16 V), we proposed that Ni/C3B and Pt/C3B could be the potential bifunctional electrocatalysts for water splitting. In addition, the ML method was employed to identify the important factors to affect the performance of the TM/C3B electrocatalyst. Interestingly, the results showed that the OER performance is closely related to the inherent properties of TM atoms, i.e., the number of d electrons, electronegativity, atomic radius, and first ionization energy; all these values could be directly obtained without DFT calculations. Our results not only proposed several promising electrocatalysts for HER/OER but also suggested a guidance to design the potential TM-boron (TM-B)-based electrocatalysts.

Spectral properties of B40 enhanced by small molecule adsorption.

The luminescence characteristics of small molecule excited B40 have not been studied yet, and it may have a potential application value in quantum dot luminescence. Herein, the adsorption and fluorescence emission spectra of small molecules (pyridine, pyrazine and benzene) adsorbed on B40 are studied using first-principles. The results show that the absorption of pyridine and pyrazine on B40 can form stable chemisorption structures pyridine-B40 and pyrazine-B40, while benzene adsorption can form physisorption structure benzene-B40. Moreover, the adsorbed pyridine can enhance the intensity of emission spectra of B40. And the pyrazine adsorbed can obviously enhance the intensity of absorption and emission spectra of B40 and cause the spectra to redshift to the visible light range. And the adsorption of benzene has almost no enhancement effect on absorption and emission spectra of B40. In addition, the influence of different computational basis sets on spectra characteristics has also been discussed and the results show that the main peaks of absorption and emission spectra calculated by the diffuse function augmented basis sets are redshifted relatively. This finding provides a strategy for quantum dot luminescence and a theoretical reference for experimental research.

Magnetic coupling induced by the interaction between endohedral metal borofullerenes.

Superatom-assembled materials have highly tunable magnetic and electronic properties and parameters of clusters. Here, eight superatom dimers composed of two U@B40 motifs have been studied by the density functional theory. Calculation results show that U@B40 dimers exhibit spin antiferromagnetic coupling, spin ferromagnetic coupling and nonmagnetic, that is, the magnetic coupling is induced by the interaction between the U@B40 superatoms. In addition, the monomers in U@B40 dimers still retain the superatomic orbitals, and some of the super atomic orbitals disappear due to the interaction between monomers. The assembly based on U@B40 induced a decrease in the energy gap. This study provides a basis for a deep understanding of controlling the cluster-assembled materials for tailoring their functionalities.

Adatom Defect Induced Spin Polarization of Asymmetric Structures.

The spin polarization of carbon nanomaterials is crucial to design spintronic devices. In this paper, the first-principles is used to study the electronic properties of two defect asymmetric structures, Cap-(9, 0)-Def [6, 6] and Cap-(9, 0)-Def [5, 6]. We found that the ground state of Cap-(9, 0)-Def [6, 6] is sextet and the ground state of Cap-(9, 0)-Def [5, 6] is quartet, and the former has a lower energy. In addition, compared with Cap-(9, 0) CNTs, the C adatom on C30 causes spin polarization phenomenon and Cap-(9, 0)-Def [6, 6] has more spin electrons than Cap-(9, 0)-Def [5, 6] structure. Moreover, different adsorb defects reveal different electron accumulation. This finding shows that spin polarization of the asymmetric structure can be adjusted by introducing adatom defects.

KMnF3:Yb3+,Er3+ Core-Active-Shell Nanoparticles with Broadband Down-Shifting Luminescence at 1.5 µm for Polymer-Based Waveguide Amplifiers.

In this study, we prepared cubic-phase oleic-acid-coated KMnF3: Yb3+,Er3+ nanoparticles (NPs) and NaYF4:Yb3+,Er3+ NPs, which were about 23 nm. From the down-shifting emissions spectra of the two NPs obtained by 980 nm excitation, we observed the fact that the KMnF3: 18%Yb3+,1%Er3+ NPs were a luminescent material with a broadband near-infrared emission of 1.5 µm, and full-width at half-maximum (FWHM) of 55 cm-1, which was wider than that of the NaYF4: 18%Yb3+,1% NPs. Therefore, we believe that the oleic-acid-coated KMnF3:Yb3+,Er3+ NPs have great potential in fabricating broadband waveguide amplifiers. Through epitaxial growth of a KMnF3: Yb3+ active-shell on the core NPs, we compounded KMnF3:Yb3+,Er3+@KMnF3:Yb3+ core-active-shell NPs whose 1.5-µm infrared emissions intensity was 3.4 times as strong as that of the core NPs. In addition, we manufactured waveguide amplifiers using KMnF3:18%Yb3+,1%Er3+@KMnF3:2%Yb3+ NPs as the core materials of the waveguide amplifiers. When the input signal power was 0.2 mW and the pump power was 200 mW, we achieved a relative gain of 0.6 dB at 1534 nm in a 10-mm long waveguide.

Synthesis of Small Ce3+-Er3+-Yb3+ Tri-Doped BaLuF5 Active-Core-Active-Shell-Active-Shell Nanoparticles with Strong Down Conversion Luminescence at 1.5 µm.

Small fluoride nanoparticles (NPs) with strong down-conversion (DC) luminescence at 1.5 µm are quite desirable for optical fiber communication systems. Nevertheless, a problem exists regarding how to synthesize small fluoride NPs with strong DC emission at 1.5 µm. Herein, we propose an approach to improve 1.5 µm emission of BaLuF5:Yb3+,Er3+ NPs by way of combining doping Ce3+ ions and coating multiple BaLuF5: Yb3+ active-shells. We prepared the BaLuF5:18%Yb3+,2%Er3+,2%Ce3+ NPs through a high-boiling solvent method. The effect of Ce3+ concentration on the DC luminescence was systematically investigated in the BaLuF5:Yb3+,Er3+ NPs. Under a 980 nm laser excitation, the intensities of 1.53 µm emission of BaLuF5:18%Yb3+,2%Er3+,2%Ce3+ NPs was enhanced by 2.6 times comparing to that of BaLuF5:18%Yb3+,2%Er3+ NPs since the energy transfer between Er3+ and Ce3+ ions: Er3+:4I11/2 (Er3+) + ²F5/2 (Ce3+) → 4I13/2 (Er3+) + ²F7/2 (Ce3+). Then, we synthesized BaLuF5:18%Yb3+,2%Er3+,2%Ce3+@BaLuF5:5%Yb3+@BaLuF5:5%Yb3+ core-active-shell-active-shell NPs via a layer-by-layer strategy. After coating two BaLuF5:Yb3+ active-shell around BaLuF5:Yb3+,Er3+,Ce3+ NPs, the intensities of the 1.53 µm emission was enhanced by 44 times compared to that of BaLuF5:Yb3+,Er3+ core NPs, since the active-shells could be used to not only suppress surface quenching but also to transfer the pump light to the core region efficiently through Yb3+ ions inside the active-shells.

Theoretical study on a series of iridium complexes with low efficiency roll-off property.

A series of heteroleptic cyclometalated Ir (III) complexes for OLEDs application have been investigated theoretically to explore their electronic structures and spectroscopic properties. The geometries, electronic structures, and the lowest-lying singlet absorptions and triplet emissions of (piq)2Ir(acac) (labeled 1) and theoretically designed models (piq)2Ir(dpis) (labeled 2), (4Fpiq)2Ir(dpis) (labeled 3), (4F5M-piq)2Ir(dpis) (labeled 4), (4,5-2F-piq)2Ir(dpis) (labeled 5) and (5-F-piq)2Ir(dpis) (labeled 6) were investigated with density functional theory (DFT)-based approaches, where, piq=1-phenylisoquinolato, acac=acetylacetonate and dpis=diphenylimidodisilicate. Their structures in the ground and excited states have been optimized at the DFT/B3LYP/LANL2DZ and TDDFT/B3LYP/LANL2DZ levels, and the lowest absorptions and emissions were evaluated at B3LYP and M062X level of theory, respectively. Furthermore, the energy-transfer mechanism of these complexes also be analyzed here, and the result shown that the complexes 1-6 are having the low efficiency roll-off property. Except that, the oscillator strength analyze shown that the complexes 2-6, which were designed by theory, are suitable for OLED since their high oscillator strength property.