Rational Construction of Honeycomb-like Carbon Network-Encapsulated MoSe Nanocrystals as Bifunctional Catalysts for Highly Efficient Water Splitting.

The scalable fabrication of cost-efficient bifunctional catalysts with enhanced hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performance plays a significant role in overall water splitting in hydrogen production fields. MoSe is considered to be one of the most promising candidates because of its low cost and high catalytic activity. Herein, hierarchical nitrogen-doped carbon networks were constructed to enhance the catalytic activity of the MoSe-based materials by scalable free-drying combined with an in situ selenization strategy.

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene.

By performing first-principles calculations, we studied hexagonal-boron-nitride (hBN)-supported graphene, in which moiré structures are formed due to lattice mismatch or interlayer rotation. A series of graphene/hBN systems has been studied to reveal the evolution of properties with respect to different twisting angles (21.78°, 13.

Detecting Air Pollutant Molecules Using Tube-Shaped Single Electron Transistor.

An air pollution detector is proposed based on a tube-shaped single-electron transistor (SET) sensor. By monitoring the flow control component of the detector, each air pollutant molecule can be placed at the center of a SET nanopore and is treated as an island of the SET device in the same framework. Electron transport in the SET was incoherent, and the performances of the SET were sensitive at the single molecule level.

Replacing the cyano (-C[triple bond, length as m-dash]N) group to design environmentally friendly fused-ring electron acceptors.

The cyano-group (-C[triple bond, length as m-dash]N) is an electron-withdrawing group, which has been widely used to construct high-performance fused-ring electron acceptors (FREAs). Benefiting from these FREAs, the power conversion efficiency of organic solar cells has recently exceeded 18%. However, malononitrile is a highly toxic substance used to introduce -C[triple bond, length as m-dash]N during the synthesis of these FREAs.

Atomic Bonding and Electronic Binding Energy of Two-Dimensional Bi/Li(110) Heterojunctions via BOLS-BB Model.

Combining the bond-order-length-strength (BOLS) and atomic bonding and electronic model (BB model) with density functional theory (DFT) calculations, we studied the atomic bonding and electronic binding energy behavior of Bi atoms adsorbed on the Li(110) surface. We found that the Bi atoms adsorbed on the Li(110) surface form two-dimensional (2D) geometric structures, including letter-, hexagon-, galaxy-, crown-, field-, and cobweb-shaped structures. Thus, we obtained the following quantitative information: (i) the field-shaped structure can be considered the bulk structure; (ii) the field-shaped structure of Bi atom formation has a 5d energy level of 22.

Understanding atomic bonding and electronic distributions of a DNA molecule using DFT calculation and BOLS-BC model.

Deoxyribonucleic acid (DNA) is an important molecule that has been extensively researched, mainly due to its structure and function. Herein, we investigated the electronic behavior of the DNA molecule containing 1008 atoms using density functional theory. The bond-charge (BC) model shows the relationship between charge density and atomic strain.

Protection of Fecal Microbiota Transplantation in a Mouse Model of Multiple Sclerosis.

Given the growing evidence of a link between gut microbiota (GM) dysbiosis and multiple sclerosis (MS), fecal microbiota transplantation (FMT), aimed at rebuilding GM, has been proposed as a new therapeutic approach to MS treatment. To evaluate the viability of FMT for MS treatment and its impact on MS pathology, we tested FMT in mice with experimental autoimmune encephalomyelitis (EAE), a mouse model of MS. We provide evidence that FMT can rectify altered GM to some extent with a therapeutic effect on EAE.

Construction of ultra-stable trinickel disulphide (NiS)/polyaniline (PANI) electrodes based on carbon fibers for high performance flexible asymmetric supercapacitors.

Highly flexible supercapacitors (SCs) have attracted significant attention in modern electronics. However, it has been found that flexible, metal sulfide-based electrodes usually suffer from corrosion, instability and low conductivity, which significantly limits their large scale application. Herein, we report on an electrode comprised of highly stable, free-standing carbon fiber/trinickel disulphide covered with polyaniline (CF/NiS@PANI).

Monitoring of singlet fission via two-dimensional photon-echo and transient-absorption spectroscopy: Simulations by multiple Davydov trial states.

Employing the Dirac-Frenkel time dependent variational method, the nonlinear spectra monitoring the singlet fission process mediated by a conical intersection (CI) of the two lowest excited electronic states are investigated for different optical dephasings. The simulated two-dimensional spectra at different population times follow ultrafast population transfer through the CI and exhibit spectral features related to the tuning mode. The anticorrelated oscillations of cross peaks located at symmetric positions with respect to the main diagonal are clearly identified after the stimulated-emission contribution quenches.

Davydov-Ansatz for Landau-Zener-Stueckelberg-Majorana transitions in an environment: Tuning the survival probability via number state excitation.

We theoretically investigate transitions in a two-level system, which are induced by a sweep through an avoided crossing in the presence of coupling to a single, excited bosonic mode. This allows us to propose an initial number-state bosonic excitation as a new possible control parameter for the survival probability at long times. The expansion of number states in terms of coherent states centered around points on a circle in phase space makes a multi-Davydov-Ansatz the method of choice to perform the required numerical calculations.

Dissipative dynamics in a tunable Rabi dimer with periodic harmonic driving.

Recent progress on qubit manipulation allows application of periodic driving signals on qubits. In this study, a harmonic driving field is added to a Rabi dimer to engineer photon and qubit dynamics in a circuit quantum electrodynamics device. To model environmental effects, qubits in the Rabi dimer are coupled to a phonon bath with a sub-Ohmic spectral density.

Electronic structure of two-dimensional In and Bi metal on BN nanosheets.

The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT). We found that 2D In and Bi metal effectively modulate the band gap of a BN nanosheet. We also found that the indirect band gap of the 2D In and Bi metal electronic structures are 0.

Effect of Off-Diagonal Exciton-Phonon Coupling on Intramolecular Singlet Fission.

Intramolecular singlet fission (iSF) materials provide remarkable advantages in terms of tunable electronic structures, and quantum chemistry studies have indicated strong electronic coupling modulation by high frequency phonon modes. In this work, we formulate a microscopic model of iSF with simultaneous diagonal and off-diagonal coupling to high-frequency modes. A nonperturbative treatment, the Dirac-Frenkel time-dependent variational approach is adopted using the multiple Davydov trial states.

Identification of miRNAs Affecting the Establishment of Seedling.

MicroRNAs (miRNAs) are important for plant development including seed formation, dormancy, and germination, as well as seedling establishment. The vegetable seedling establishment stage influences the development of high quality seedlings, but also affects the nutrient content of sprouts. Chinese kale () seedlings at different growth stages were used to construct two small-RNA (sRNA) libraries.

Polaron dynamics with off-diagonal coupling: beyond the Ehrenfest approximation.

Treated traditionally by the Ehrenfest approximation, the dynamics of a one-dimensional molecular crystal model with off-diagonal exciton-phonon coupling is investigated in this work using the Dirac-Frenkel time-dependent variational principle with the multi-DAnsatz. It is shown that the Ehrenfest method is equivalent to our variational method with the single DAnsatz, and with the multi-DAnsatz, the accuracy of our simulated dynamics is significantly enhanced in comparison with the semi-classical Ehrenfest dynamics. The multi-DAnsatz is able to capture numerically accurate exciton momentum probability and help clarify the relation between the exciton momentum redistribution and the exciton energy relaxation.

Comparative Transcriptome Analyses Reveal a Special Glucosinolate Metabolism Mechanism in Sprouts.

sprouts contain abundant phytochemicals, especially glucosinolates (GSs). Various methods have been used to enhance GS content in sprouts. However, the molecular basis of GS metabolism in sprouts remains an open question.

Fast, Accurate Simulation of Polaron Dynamics and Multidimensional Spectroscopy by Multiple Davydov Trial States.

By employing the Dirac-Frenkel time-dependent variational principle, we study the dynamical properties of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling. A linear combination of the Davydov D1 (D2) ansatz, referred to as the "multi-D1 ansatz" ("multi-D2 ansatz"), is used as the trial state with enhanced accuracy but without sacrificing efficiency. The time evolution of the exciton probability is found to be in perfect agreement with that of the hierarchy equations of motion, demonstrating the promise the multiple Davydov trial states hold as an efficient, robust description of dynamics of complex quantum systems.

Polaron dynamics with a multitude of Davydov D2 trial states.

We propose an extension to the Davydov D2 Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the "multi-D2 Ansatz" is a linear combination of Davydov D2 trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been demonstrated in comparison with the usual Davydov trial states, i.

Activation of transcriptional activity of HSE by a novel mouse zinc finger protein ZNFD specifically expressed in testis.

Zinc finger proteins (ZFPs) that contain multiple cysteine and/or histidine residues perform important roles in various cellular functions, including transcriptional regulation, cell proliferation, differentiation, and apoptosis. The Cys-Cys-His-His (C(2)H(2)) type of ZFPs are the well-defined members of this super family and are the largest and most complex proteins in eukaryotic genomes. In this study, we identified a novel C(2)H(2) type of zinc finger gene ZNFD from mice which has a 1,002 bp open reading frame and encodes a protein with 333 amino acid residues.