A5042998673- Graphene research and applications
- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Ammonia Synthesis and Nitrogen Reduction
- Carbon Nanotubes in Composites
- Muon and positron interactions and applications
- Analytical Chemistry and Chromatography
- 2D Materials and Applications
- MXene and MAX Phase Materials
- Crystallography and molecular interactions
- Plant Stress Responses and Tolerance
- Phase Equilibria and Thermodynamics
- Nanocluster Synthesis and Applications
- Reproductive biology and impacts on aquatic species
- Sperm and Testicular Function
- Protein Structure and Dynamics
- Aluminum Alloys Composites Properties
- Photonic and Optical Devices
- Spectroscopy and Quantum Chemical Studies
- Membrane-based Ion Separation Techniques
- Calcium Carbonate Crystallization and Inhibition
- Agroforestry and silvopastoral systems
- Thermal properties of materials
Beijing Normal University
2024
University of British Columbia
2009-2024
Development Research Center
2024
Jilin University
2014-2023
Institute of Animal Sciences
2023
Chinese Academy of Agricultural Sciences
2022-2023
East China University of Science and Technology
2023
Beijing Academy of Agricultural and Forestry Sciences
2022
Peking University
2020
Jilin Medical University
2020
Abstract Graphene/Cu composites were fabricated through a graphene in-situ grown approach, which involved ball-milling of Cu powders with PMMA as solid carbon source, growth on flaky and vacuum hot-press sintering. SEM TEM characterization results indicated that guaranteed homogeneous dispersion good combination between matrix, well the intact structure graphene, was beneficial to its strengthening effect. The yield strength 244 MPa tensile 274 achieved in composite 0.95 wt.% separately 177%...
Abstract The 2013 Nobel Prize in Chemistry was awarded to the authors of first two publications utilizing concept combined quantum mechanical and molecular (QM/MM) methods. In celebrating this great event computational chemistry, we review early development QM/MM techniques associated events that took place through mid‐1990s. We also offer some prospects for future macromolecular systems.
Abstract In higher plants, miR156 regulates the vegetative phase change via target SBP/SPL genes. The regulation of during ontogenetic processes is not fully understood. apple genome, 31 putative MdMIR156 genes that encode pre-miR156, seven were dominantly expressed. However, transcript levels only MdMIR156a5 and MdMIR156a12 decreased significantly change, which was consistent with mature level, indicating under transcriptional regulation. Leaf H 2 O content in adult than juvenile because...
Animal feed (including forage and silage) can be contaminated with mycotoxins. Here, 200 maize silage samples from around China were collected in 2019 analyzed for regulated mycotoxins, masked mycotoxins (deoxynivalenol, 3-acetyldeoxynivalenol, 15-acetyldeoxynivalenol, deoxynivalenol-3-glucoside), emerging (beauvericin, enniatins, moniliformin, alternariol). Deoxynivalenol zearalenone detected 99.5% 79.5% of the samples, respectively. Other fewer samples. The highest deoxynivalenol...
Based on the corrected Hohenberg-Kohn-Sham total energy density functional [Y. A. Zhang and Y. Wang, J. Chem. Phys. 130, 144116 (2009)], we have developed two linear-expansion shooting techniques (LIST)- direct LIST (LISTd) indirect (LISTi), to accelerate convergence of self-consistent field (SCF) calculations. Case studies show that overall LISTi is most robust efficient algorithm for accelerating SCF convergence, whereas LISTd advantageous in early stage an process. More importantly,...
We have studied single-walled carbon nanotubes (SWCNTs) doped with transition metal (TM) atoms both exo and endo doping configurations. The electronic geometric properties of these TM-doped SWCNTs were calculated within density functional theory. It was found that the endo-doped are less stable than exo-doped counterparts due to large strain deformation in nanotubes. On basis partial charge analysis, localized net distributions, whereas spin densities Sc-, Co-, Cu-doped delocalized over...
Interactions between atomic Pt and pristine or Stone−Wales-defective (5,5) single-walled boron nitride nanotubes (BNNTs) were studied using density functional theory (DFT) with truncated nanotube models. The binding energy of on a BNNT is about 20 kcal/mol little dependency the site. On other hand, when Stone−Wales (SW) defect presented, preferentially inserted B−B bond in SW region large 58 kcal/mol. an SW-defective BNNT, Pt, even placed away from site, may eventually (thermodynamically)...
The diastereoselectivity of the self-assembly bis(dipyrromethene) ligands with trivalent metals was improved by introducing gem-dimethyl groups to linker.
With the deepening of environmental governance, overall quality region has been improved. However, internal inequality, especially urban–rural continued to come fore. Nevertheless, there are still few studies on how mitigate increasing inequality. On basis examining inequality in China’s emission reduction investment dimension, this research verified impact and mechanism informal regulatory forces (grassroots party organizations) alleviating In particular, based an empirical analysis data...
The template-directed nucleation of inorganic materials by organic supramolecular frameworks is an overarching principle in biomineralization. In the present work, synthesized latex particles poly(styrene-ran-methacrylic acid) were used as additives for crystallization modification calcium carbonate (CaCO3). influence on behavior was investigated means transmission electron microscopy (TEM), scanning (SEM), X-ray diffraction (XRD), and thermal gravimetry analysis (TGA). results indicate that...
The geometries, chemical shifts, aromaticity, and reactivity of finite-length open-ended armchair single-walled carbon nanotubes (SWCNTs) have been studied within density functional theory. widely used model capping hydrogen atoms at the open ends a SWCNT changes activity destabilizes frontier molecular orbitals. edge pi-orbital enhances both pi- sigma-aromaticity first belt hexagons ends. effect on structure reaches only several layers atoms. Additions carbene dichlorocarbene to nanotube...
Following our recent paper on linear-expansion shooting techniques (LIST) [Wang, Y. A.; Yam, C. Y.; Chen, K.; G. H. J. Chem. Phys.2011, 134, 241103], in which the direct approach (LISTd) and indirect (LISTi) were proposed to accelerate self-consistent field convergence, we discovered a highly simple solution cure linear-dependence problem of LISTd. The resultant method, LISTb, is better LIST muscles similar performances existing methods. More promisingly, LISTb even outshines best LISTi, for...
Carbonated beverages are widely enjoyed in spare time, yet there remain many physical and chemical processes clouded at the molecular level. In this report, we employ dynamics simulations to estimate diffusion coefficients of CO2 origin its variations three model systems with characteristic features champagnes, sugar-based cola drinks, club sodas. The computed good agreement experimental data. Analyses hydrogen bonding solvent's structural dynamic properties reveal that change coefficient is...
The rich chemistry of single-walled carbon nanotubes (SWCNTs) is enhanced by substitutional doping, a process in which single atom the nanotube sidewall replaced heteroatom. These so-called heteroatom-substituted SWCNTs (HSWCNTs) exhibit unique chemical and physical properties not observed their corresponding undoped congeners. Herein, we present theoretical studies both main group element transition metal-doped HSWCNTs. Within density functional theory (DFT), discuss mechanistic details...
Fruit ripening is a highly complicated process, which modulated by phytohormones, signal regulators and environmental factors playing in an intricate network that regulates ripening-related genes expression. Although transcriptomics effective tool to predict protein levels, abundances are also extensively affected post-transcriptional post-translational regulations. Here, we used RNA sequencing (RNA-seq) tandem mass tag (TMT)-based quantitative proteomics study the comprehensive mRNA...
This study examined the effects of storage time and cryoprotectant concentrations on post-thaw sperm red seabream, Pagrus major. Sperm treated with 12%, 15%, 18% 21% DMSO were cryopreserved for 10, 30, 60 360 days, fertilization hatching rates analysed. For all groups, there no differences in between <60 days fresh (98.8±0.8%, 96.4±1.3%). However, both (88.6±3.0% to 7.0±1.9%) (79.4±7.2% 3.3±0.8%) decreased drastically. Furthermore, affected quality significantly (P<0.05). When 15% obtained...
The hyperfine coupling constants (HFCCs) of all the butyl radicals that can be produced by muonium (Mu) addition to butene isomers (1- and 2-butene isobutene) have been calculated, compare with experimental results for muon proton HFFCs these reported in paper II (Fleming, D. G.; et al. J. Phys. Chem. A 2011, 10.1021/jp109676b) follows. equilibrium geometries HFCCs muoniated as well their unsubstituted isotopomers were treated at both spin-unrestricted MP2/EPR-III B3LYP/EPR-III levels...
A first complete μSR study of the T dependences (reduced) muon, Aμ′(T), and proton, Ap(T), β-hyperfine coupling constants (hfcc) muoniated t-butyl radical is reported in faujasitic zeolites NaY USY, results are compared with similar data early EPR condensed bulk phases. The also single-molecule UMP2 DFT/B3LYP calculations an zeolite fragment Si O atoms both OH- H-capping. Muon hfcc for time Mu-isobutyl phase theory data. present muon proton Mu-t-butyl complement earlier work published...