Ternary hybrid TiO₂-SiO₂-polyoxometalates (POMs) synthesized by stepped sol-gel method exhibit remarkable efficiency in photodegrading the industrial dye Rhodamine B. Time resolved microwave conductivity (TRMC) and diffuse reflection spectrophotometr...

Protein folding is considered one of the most important topics in structural biology. An in-depth understanding of the folding-function relationship is one of the most important subjects for biologists, and is of interest to scientific researchers in...

Dye-sensitized solar cell (DSC), a new type of solar cell, have attracted widespread attention since they were first reported. The internal contact interfaces of DSC, especially TiO₂/dye/electrolyte interfaces, have always been a focus of research in...

Recently, polymeric semiconductor graphitic carbon nitride (g-C₃N₄) has been widely used in fields related to energy and material science, because of its unique electronic structure and excellent chemical inertness. For example, it can function as a ...

Three atropisomeric tetrasaccharide-substituted zinc porphyrins (αβαβ-Zn-A, ααββ-Zn-A and αααβ-Zn-A) and one monosaccharide-substituted zinc porphyrin (Zn-B) were synthesized. We explored the interactions of these zinc porphyrins with a set of amino ...

The photodissociation dynamics of carbonyl sulfide (OCS) in helium droplets was studied using a velocity-map-imaging technique. The CO fragments were detected by (2+1)-resonance-enhanced multiphoton ionization. It was found that in the helium droplet...

Geometric and energetic criteria have been used to analyze the hydrogen bonding statistics and dynamics of aqueous solutions of dimethylsulfoxide (DMSO) of different concentrations using molecular dynamics simulation. These two hydrogen bonding crite...

The surface energies and surface relaxation of Pt(100), (110), and (111) surfaces, as well as the hydrogen adsorption behavior on three Pt surfaces and M-Pt(111) (M=Al, Fe, Co, Ni, Cu, Pd) bimetallic surfaces with a coverage of 0.25 ML were calculate...

By applying the first-principles methods based on density functional theory and the slab model, we have studied the non-dissociative and dissociated adsorptions of a dodecylthiol (C₁₂H₂₅SH) molecule on Au(111) surface. Based on the calculated results...

The reaction mechanismof furan formation during decarbonylation of furfural on the Pt(111) plane was investigated by density functional theory generalized gradient approximation calculations with the slab model. The adsorption energy of furfural was ...

2,4-Dichlorophenoxy acetic acid (2,4-D) is a herbicide and plant growth regulator that is widely applied inagriculture.Many chemical reactions takeplace inthemetabolismof 2,4-D. Herein, the hydrolysis reaction mechanismin 2,4-D metabolismwill be pres...

Molecular dynamics (MD) simulations have been widely used for molecular systems; however, it is difficult to simulate nanosized devices because of limited computational capacity. Recently, we developed ultra-large MD simulation software, NanoMD. Here...

The radicals generated fromreactions of 2'-deoxyadenosine-5'-monophosphate (dAMP) with an HO· radical were studied by the reliable B3LYP/DZP++ method. The results show that the initial primary products are the radicals of HO· addition at the C8 and C...

Determining highly active epitopes of the cytotoxic T lymphocyte (CTL) is essential for the computational design of peptide vaccines for tumors. In this study, we characterized each residue in the restricted CTL epitopes using 531 physicochemical pro...

It has been reported that applying a certain external anodic potential over un-doped (α-Fe₂O₃) and Ti-doped α-Fe₂O₃ (Ti-Fe₂O₃) electrodes can improve the photocurrent or the photoelectrochemical oxidation rate of water. However, it is assumed in the ...

Zinc-air battery is a high-power electrochemical system. Experimental data indicate that material usage decreases significantly with increasing applied current density. A one-dimensional mathematical model was established to simulate the discharge pr...

To increase the specific surface area of ZnOnanosheets, a sulfuration and oxidization treatment was introduced. First, ZnO nanosheets were grown by the hydrothermal method at a low temperature on the conductive side of the fluorine-doped tin oxide (F...

Activated hierarchically porous carbon (aHPC) was fabricated by calcination, etching and KOH activation using phenol-formaldehyde resin (PF) as the carbon precursor and nano-CaCO₃ dispersion as the double pore-forming agent. On this basis, the aHPC/2...

Na₂MnPO₄F/C composites were synthesized by wet ball milling and in situ pyrolytic carbon coating. Stearic acid, citric acid, poly(ethylene glycol) 6000, and β-cyclodextrin were used as carbon sources in the synthesis process. The structures, morpholo...

We fabricated activated carbon (AC)-based supercapacitors encased in flexible packaging using a novel organic electrolyte, triethylmethylammonium tetrafluoroborate/acetonitrile+propylene carbonate (MeEt₃NBF₄/(AN+PC)), and two conventional organic ele...

Three novel dimeric cholesteryl-based low-molecular-mass gelators (LMMGs), which have the structure A(LS)₂, were designed and synthesized. In the structures, 1,3-diaminopropane is a linker (L), A is a benzene ring, and S is cholesteryl. According to ...

We studied the impact of the addition of Gum Arabic on the dilational properties of Gemini surfactants. The investigation found that the addition of 1% (w) Gum Arabic in the Gemini surfactants solutions caused a decrease in the interfacial tension, b...

The adsorption of Co(Ⅱ) and Ni(Ⅱ) on crushed Beishan granite (BS03, 600 m) was studied by a batch experimental method. The distribution coefficient (K_d) was found to vary as a function of the pH, ionic strength, and the initial concentrations of Co(Ⅱ...

The heterogeneous oxidation of carbonyl sulfide (COS) on hematite pre-adsorbed with ammonia and methylamine, trimethylamine, triethylamine, phenylamine, pyridine, and pyrrole was investigated using in situ diffuse-reflectance infrared Fourier-transfo...

Nanosheet ZSM-5 zeolites with different SiO₂/Al₂O₃ molar ratios have been hydrothermally synthesized by an organic surfactant with a diquaternary ammoniumgroup. The samples were characterized by X-ray diffraction (XRD), N₂ adsorption-desorption, X-ra...

Three kinds of mononucleonic metal complexes of L¹Cu, L¹Co, and L¹Mn (L¹=N,N'-bis-(2-hydroxyethyl)-malondiamide), and three kinds of binucleonic metal complexes of L²Cu, L²Co, and L²Mn (L²= N,N'-bis{2-(2-hydroxyethylamino)ethyl}-malondiamide) were pr...

Surface promoters-modified Cu/ZnO/Al₂O₃ (CZA) catalysts were prepared by a coprecipitationpost impregnation method and evaluated in methanol synthesis fromsyngas. The effects of Zr, Ba, and Mn as promoters, the reaction temperature and run time over ...

Aseries of luminescent glass composed of CaO-CaF₂-B₂O₃-SiO₂ doped with samariumoxide (CFBS: Sm) were prepared. The structure, infrared transmittance and fluorescent properties of the samples were investigated by X-ray diffraction (XRD), Fourier trans...

Zn₂GeO₄ nanoribbons were synthesized via a microwave-hydrothermal method. The effects of reaction factors, such as reaction temperature, amount of reactants and template, were investigated and optimized for the formation of Zn₂GeO₄ nanoribbons. The p...