A5100678773- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Magnetism in coordination complexes
- Aluminum Alloys Composites Properties
- Crystallography and molecular interactions
- Metal complexes synthesis and properties
- Nonlinear Optical Materials Research
- Magnesium Alloys: Properties and Applications
- Advanced Chemical Physics Studies
- Inorganic Fluorides and Related Compounds
- Photochemistry and Electron Transfer Studies
- Aluminum Alloy Microstructure Properties
- Fullerene Chemistry and Applications
- Metallurgy and Material Forming
- Inorganic Chemistry and Materials
- Metal-Organic Frameworks: Synthesis and Applications
- Inorganic and Organometallic Chemistry
- Lanthanide and Transition Metal Complexes
- Synthesis and characterization of novel inorganic/organometallic compounds
- Crystal structures of chemical compounds
- Molecular Spectroscopy and Structure
- Boron and Carbon Nanomaterials Research
- Metal and Thin Film Mechanics
- Porphyrin and Phthalocyanine Chemistry
- Organic and Molecular Conductors Research
Luoyang Normal University
2011-2024
Chongqing University
2014-2023
Nanjing University of Aeronautics and Astronautics
2023
Chongqing University of Science and Technology
2023
Ministry of Industry and Information Technology
2023
City University of Hong Kong
2023
Shandong Normal University
2021
Shanghai Jiao Tong University
2018-2020
Hexi University
2019-2020
Materials Science & Engineering
2018
A Mg-6Li-3Al-1Sn (LAT631) alloy with a bimodal-grained structure was prepared via hot extrusion, followed by room temperature rotary swaging (RTRS). The as-extruded LAT631 undergoes dynamical recrystallization, and massive twins are introduced during RTRS. Especially, Al segregation is generated solutes surrounding Sn-rich particles Introducing Al-rich critical factors for enhancing strength, the increased proportion of DRXed grains beneficial to improving elongation in RSed alloy. This...
Noncovalent interactions between aromatic compounds and fullerenes have received considerable attention in various fields of science technology. Employing benzene (C6H6) C60 fullerene as model molecules, we theoretically explored the present study nature this kind noncovalent interaction. Our results clearly show that π···π stacking configurations complex C6H6···C60 are more strongly bound than C-H···π analogues, not hydrogen bonds. According to symmetry adapted perturbation theory analyses,...
Conventional nitrogen vacancies with a symmetric coordination of metal cations (i.e., M1-Nv-M1) play crucial role in tuning the local environment sites nitrides and improving their electrochemical activity hydrogen evolution reaction (HER). However, Nv sites, which feature uniform charge distribution on adjacent suffer from sluggish water dissociation kinetics poor capability for desorption. Here, we fabricated Cr-doped Nv-rich Co4N nanorods grown Ni foam (Cr-Co4N-Nv/NF) asymmetric Cr-Nv-Co...
The C-Hal (Hal = Cl, Br, or I) bond-length change and the corresponding vibrational frequency shift of stretch upon C-Hal···Y (Y is electron donor) halogen bond formation have been determined by using density functional theory computations. Plots versus all give straight lines. coefficients determination range from 0.94366 to 0.99219, showing that correlation between very good in halogen-bonded complexes. possible effects coupling, computational method, anharmonicity on change-frequency are...
Abstract Different from the case of benzene dimer, differences between interaction energies are always less than 0.50 kcal/mol for face‐to‐face eclipsed, staggered, and parallel‐displaced configurations all investigated complexes C 6 H ···C X (X = F, Cl, Br, I). Hence, it is a great challenge quantum chemists to accurately calculate three . This work demonstrates that results obtained with PBE0 density functional combined D3 dispersion correction (PBE0‐D3) basis set def2‐TZVPP in excellent...
Selecting the saturated graphene fragment as a model of graphene, we have investigated seven popular density functionals, including ωB97X-D, B97-D, B-LYP-D3, M05-2X, M06-2X, M11-L, and N12, for their performance in describing adsorption aromatic molecules on graphene. The best performing functionals are ωB97X-D. M11-L significantly underestimate strengths, while N12 fails completely this respect. effects basis sets size fragments geometries, energies, properties also been studied. It was...
Abstract: The correlation between the X―H bond-length change and corresponding stretching frequency shift upon X ―H···Y (Y is an electron donor) hydrogen bond formation basis for spectroscopic detection investigation of bond. However, this view has been questioned in a recent report, suggesting that widely accepted hydrogen-bonded complexes unreliable (McDowell, S. A. C.; Buckingham, D. J. Am. Chem. Soc. 2005, 127, 15515.). In work, several robust computational methods have used to...
We have investigated the elastic properties of heavy oil sands influenced by multiphase itself and solid matrix with regard to temperature, pressure, microstructure. To separately identify role under specific conditions, we designed performed special ultrasonic measurements for oil-saturated solids artificial samples. The measured data indicate that viscosity reaches [Formula: see text] at temperature glass point, leading act as a part frame sand sample. is likely movable pore fluid...
In the present investigation, influence of minor Ti addition on microstructure and mechanical properties as cast AZ91 magnesium alloy was investigated. The results indicated that with 0·4 wt- mainly composed α-Mg matrix β-Mg 17 Al 12 eutectic phases. After to alloy, average grain size obviously decreased drastically refined. morphology phases changed from original partially divorced eutectics fully eutectics. A significant enhancement tensile found because titanium addition.
The M05-class (M05 and M05-2X) M06-class (M06, M06-2X, M06-HF, M06-L) functionals, developed by Zhao Truhlar, have shown better performance than popular older DFT functionals in obtaining accurate binding energies of noncovalent complexes. However, the reliability these for structure geometry systems was seldom assessed. Here, using MP2/aug-cc-pVTZ values as a benchmark, we assessed hydrogen-bonded halogen-bonded results clearly show that M05, M06 M06L totally fail to predict complex formed...
The existences of the N→C dative bonds in complexes between N-containing molecules and fullerenes have been verified both theoretically experimentally. However, finding stable is still a highly challenging task. In this work, we investigated computationally formed by fullerene C60 with 1,2,5-chalcogenadiazoles, 2,1,3-benzochalcogenadiazoles 1,2,4,5-chalcogenatriazoles, respectively. It was found that are along formation N–Ch···C (Ch = S, Se, Te) chalcogen bonds. gas phase, from S-containing...
Semisolid slurry of A356 aluminum alloy was prepared by Self-Inoculation Method (SIM), and the microstructures solidification behavior rheo-forming process in different forming processes were researched. The results indicate that semisolid can be at 600ºC. Primary α-Al particles with fine spherical morphology are uniformly distributed when isothermal holding time is 3 min. for regarded as effect cooling rate on rheo-forming. primary particle sizes shape factors gradually increasing increase...