A comparative metabolomics study between grain-sized moxibustion and suspended moxibustion on rats with gastric ulcers.

Grain-sized moxibustion (GS-Moxi) and suspended moxibustion (S-Moxi) represent the two typical local heat therapies in Traditional Chinese Medicine (TCM) and have been extensively used in treating gastric ulcers (GU) in China. However, the difference in biological response between the two moxibustion therapies in treating GU remains unclear. Here we investigated the therapeutic effect and potential mechanistic difference underlying the two moxibustion methods.

Substitution engineering of lead-free halide perovskites for photocatalytic applications assisted by machine learning.

Lead-free perovskites (ABX) have drawn much attention in recent years. However, a thorough understanding of these materials is still in its early stages. This is because ABX perovskites have large-scale component tunability, in which the A, B, and X ions can be replaced or partially substituted with other elements.

Discovery of Two-Dimensional Multinary Component Photocatalysts Accelerated by Machine Learning.

Searching for novel and high-performance two-dimensional (2D) materials is an important task for photocatalytic applications. Although multinary compounds exhibit more diversity in structure and properties in comparison to binary 2D materials, they are comparatively under-studied. Herein, using a machine-learning (ML) technique and high-throughput screening, we develop an efficient approach to accurately predict 2D multicomponent photocatalysts.

[Nuclear magnetic resonance-based metabolomics revealed metabolite profiles participate in intervention effect of refined moxibustion in gastric ulcer model rats].

Objective: To investigate the effect of refined moxibustion on expression of gastric mucosal epidermal growth factor receptor (EGFR) and vascular endothelial growth factor (VEGF), and changes of metabolite profiles in gastric ulcer (GU) rats, so as to analyze its mechanism underlying improvement of GU.

Methods: Male SD rats were randomized into control, model, acupoint moxibustion groups (=6 per group). The GU model was induced by cold-restraint stress.

Novel Two-Dimensional Layered MoSiZ (Z = P, As): New Promising Optoelectronic Materials.

Very recently, two new two-dimensional (2D) layered semi-conducting materials MoSi2N4 and WSi2N4 were successfully synthesized in experiments, and a large family of these two 2D materials, namely MA2Z4, was also predicted theoretically (Science, 369, 670 (2020)). Motivated by this exciting family, in this work, we systematically investigate the mechanical, electronic and optical properties of monolayer and bilayer MoSi2P4 and MoSi2As4 by using the first-principles calculation method. Numerical results indicate that both monolayer and bilayer MoSi2Z4 (Z = P, As) present good structural stability, isotropic mechanical parameters, moderate bandgap, favorable carrier mobilities, remarkable optical absorption, superior photon responsivity and external quantum efficiency.

[Endogenous metabolites involving effects of moxibustion on injured gastric mucosal tissue in rats with stomach heat or cold syndrome based on nuclear magnetic resonance spectroscopy].

Objective: To investigate the profile of metabolites of gastric mucosa involving the effectiveness of moxibustion in the treatment of syndromes of stomach heat (SH) and stomach cold (SC) by H-nuclear magnetic resonance (H-NMR) spectroscopy in rats, so as to reveal its mechanisms underlying improvement of gastric disorders.

Methods: Male SD rats were randomly divided into control, SH-model, SC-model, SH-moxibustion and SC-moxibustion groups (＝6 rats/group). The SH-model and SC-model were established by gavage of pepper liquid plus ethanol, and ice water plus NaOH, respectively.

[Analysis on adolescent depression treated with acupuncture based on the theory of "taking as the pivot"].

Depression is related to stagnation in the body. At present, the treatment with acupuncture for depression focuses on the theories of the governor vessel, liver, spleen, stomach and the entity of five organs, especially for the adult group. However, the attention to adolescent depression is insufficient.

Pure spin current and phonon thermoelectric transport in a triangulene-based molecular junction.

The experimental synthesis and characterization of enigmatic triangulene were reported for the first time recently. Based on this enigmatic molecule, we proposed a triangulene-based molecular junction and presented first principles calculations to investigate the electron and phonon thermoelectric transport properties. Numerical results show that the spin polarized electric transport properties of the triangulene-based molecular junction can be adjusted effectively by bias voltage and gate voltage.

Photoinduced valley-polarized current of layered MoS2 by electric tuning.

A photoinduced current of a layered MoS2-based transistor is studied from first-principles. Under the illumination of circular polarized light, a valley-polarized current is generated, which can be tuned by the gate voltage. For monolayer MoS2, the valley-polarized spin-up (down) electron current at K (K') points is induced by the right (left) circular polarized light.

Giant tunnel magneto-resistance in graphene based molecular tunneling junction.

We propose and theoretically investigate a class of stable zigzag graphene nanoribbon (ZGNR) based molecular magnetic tunneling junctions (MTJs). For those junctions having pentagon-connecting formations, huge tunnel magneto-resistance (TMR) is found. Different from most of the other proposed molecular junctions, the huge TMR in our structures is generic, and is not significantly affected by external parameters such as bias voltage, gate voltage, length of the molecule and width of the ZGNRs.

Modulation of Electronic Structure of Armchair MoS Nanoribbon.

We perform first-principles calculations on electronic structures of armchair MoS2 nanoribbons (AMoS2NRs) passivated by non-metal atoms. In contrast to bare AMoS2NR (AMoS2NR-bare) or purely hydrogen (H) edge-terminated AMoS2NR (AMoS2NR-H), it is found that H and oxygen (O) hybrid edge-terminated AMoS2NR (AMoS2NR-H-O) is more stable. AMoS2NR-H-O exhibits a direct band gap of about 1.

Shot noise of spin current and spin transfer torque.

We report the theoretical investigation of the shot noise of the spin current (S(σ)) and the spin transfer torque (S(τ)) for non-collinear spin polarized transport in a spin-valve device which consists of a normal scattering region connected by two ferromagnetic electrodes (MNM system). Our theory was developed using the non-equilibrium Green's function method, and general nonlinear S(σ) - V and S(τ) - V relations were derived as a function of the angle θ between the magnetizations of two leads. We have applied our theory to a quantum dot system with a resonant level coupled with two ferromagnetic electrodes.

Excitonic energy transfer in light-harvesting complexes in purple bacteria.

Two distinct approaches, the Frenkel-Dirac time-dependent variation and the Haken-Strobl model, are adopted to study energy transfer dynamics in single-ring and double-ring light-harvesting (LH) systems in purple bacteria. It is found that the inclusion of long-range dipolar interactions in the two methods results in significant increase in intra- or inter-ring exciton transfer efficiency. The dependence of exciton transfer efficiency on trapping positions on single rings of LH2 (B850) and LH1 is similar to that in toy models with nearest-neighbor coupling only.

Corrected Article: "ac response of a carbon chain under a finite frequency bias" [J. Chem. Phys. 127, 104701 (2007)].

Based on nonequilibrium Green's function approach and density functional theory, we report first principles investigation on ac transport of four carbon atomic chain connected by two semi-infinite aluminum leads, Al-C(4)-Al. For small alternating external bias voltage, we expanded nonequilibrium Green's function to the first order in the external voltage and calculated the dynamical conductance. The suppression of the dynamic conductance was obtained near the resonant level, while far away from the resonance, the large enhancement of the dynamic conductance was observed.

ac response of a carbon chain under a finite frequency bias.

Based on nonequilibrium Green's function approach and density functional theory, we report first principles investigation on ac transport of four carbon atom chain connected by two semi-infinite aluminum leads Al-C(4)-Al. For small alternating external bias voltage, we expanded nonequilibrium Green's function to the first order in the external voltage and calculated the dynamical conductance. The suppression of the dynamic conductance was obtained near the resonant level while far away from the resonance the giant enhancement of the dynamic conductance was also observed.