To address problems such as aging, mutation, and cancer, it is of great importance to understand the damage mechanism of DNA induced by hydroxyl radical. In this study, the abstraction reaction mechanism of hydroxyl radical with guanine-cytosine (GC)...

Salicylic acid (SA) was successfully grafted onto nano-TiO₂ surfaces (TiO₂-SA) by post-treatment surface modification. The effects of ultrasound stiring, solvents, material ratio, pH value, and temperature on the grafting process and photocatalytic m...

Molecular dynamics simulation was used to study the effect of the outer-wall on water flux in the inner channel by varying the inter-layer spacing of unconventional double-walled carbon nanotube (DWCNT) under reverse-osmosis conditions. Salt rejectio...

Density functional theory (DFT) and classical molecular dynamics simulations were used to study the effects of the interactions between zwitterionic alanine and some ions (Na⁺, Cu²⁺, Zn²⁺, and Cl^-) in saline solution on the association of alanine mol...

Molecular dynamics simulations of oxygen molecules in NaOH and KOH solutions at different temperatures (25-120 ℃) and concentrations (1:100-1:5, molar ratios) were performed in this study. The interactions of oxygen molecules with the surrounding sol...

The structures and spectroscopic constants of Zn₂ and Cd₂ were studied using the coupled-cluster theory with spin-orbit coupling based on the two-component relativistic effective core potential and matched basis sets aug-cc-pvnz-pp (n=Q, 5), combinin...

ABaTiO₃ ceramic was synthesized using a conventional solid-state reaction, and sintered at 1400 ℃ for 4 h. The pure tetra nal phase was confirmed by Rietveld refinement of the X-ray diffraction data. The Raman spectrum and the far infrared (FIR) refl...

The stability of anionic trans-dioxo manganese(V) corrole complex and the protonated species structure were investigated using density functional theory (DFT) with B3LYP method. The calculation results show that trans-dioxo manganese(V) corrole compl...

Density functional theory calculations were performed to study the mechanism and reactivity of methanol oxidation mediated by Pt_nRu_m (n+m=3, n≠0) clusters. The potential energy surfaces and pathways of the initial O―H and C―H bond activations were pr...

The magnetic properties of the antiferromagnetic complex μ-1,3-N₃-Ni(II)[LNi₂(N₃)](ClO₄)₂ (L= pyrazolate) were investigated using density functional theory (DFT) calculations combined with the broken symmetry approach. The calculation results obtaine...

The effects of sulfate concentration on the open circuit state and anodic polarization behavior of iron in dilute bicarbonate solutions were investigated using immersion tests, electrochemical measurements, and surface analysis techniques. In the abs...

We synthesized Ni(OH)₂ nanowires/three-dimensional graphene composites using a hydrothermal method, and compared their properties with those of three-dimensional graphene, Ni(OH)₂ nanowires, reduced graphene oxide, and Ni(OH)₂ nanowires/reduced graph...

In the present work, we investigated the dynamics of charge collection and recombination in dyesensitized solar cells (DSSCs) spanning a large region of bias voltages using transient photoconductivity. The rate of charge collection was much faster th...

The effects of temperature on the microstructure and physicochemical properties of alkali lignin (AL) in alkaline aqueous solutions were studied at 20-60 ℃. The relationships between temperature and the physicochemical properties of AL, such as the a...

Cu/SiO₂ catalysts for the hydrogenation of methyl acetate (MA) to ethanol were prepared using the urea hydrolysis method. The catalysts were characterized using N₂-physisorption, X-ray diffraction (XRD), temperature-programmed reduction (TPR), transm...

We used skeletal Co as the core to prepare a skeletal Co@HZSM-5 core-shell catalyst by growing an HZSM-5 membrane on skeletal Co via hydrothermal synthesis. The physicochemical properties of the catalyst were determined using elemental analysis, N₂ p...

A visible-light-active graphitic-like carbon nitride (g-C₃N₄)/BiVO₄ nanocomposite photocatalyst was synthesized using a facile ultrasonic dispersion method. The nanocomposite was characterized using X-ray diffraction (XRD), X-ray photoelectron spectr...

CuO-CeO₂-SiO₂ and rare-earth-doped CuO-Ce_0.9M_0.1O₂-SiO₂ (M=La, Pr, Nd) catalysts for recycling Cl₂ from HCl oxidation were prepared by a template method, using activated carbon as a hard template. The catalyst structures were determined using X-ray d...

Poly(lactic acid) (PLA) has attracted considerable interest as an environmentally friendly and biodegradable polymer. The properties of poly(L-lactic acid) (PLLA) at an air/water interface were studied based on the Langmuir-Blodgett (LB) film balance...

Xylans are important as potential renewable energy sources. In recent years, there has therefore been interest in improving their degradation efficiencies. β-Xylosidases are key enzymes for xylan degradation; these enzymes are classified, based on th...

Polyimide (PI) aerogels, which are generally crosslinked using expensive chemical crosslinking agents, are novel porous materials with high strength, high heat resistance, high porosity, and low density. Graphene oxide ( ) is a functional nanofiller ...

Ultrafine Au nanowires (AuNWs) were synthesized in high yields by a one-step wet chemical method using oleylamine as the solvent, surfactant, and reductant. The obtained AuNWs were of high purity and had a high aspect ratio, with diameters of ~2 nm a...

La- and N-doped SiC nanowires were prepared using a vapor-phase doping method and chemical vapor deposition method, respectively. The morphologies, element analysis, and crystal structures of the products were characterized by field emission scanning...

A hexa nal lyotropic liquid crystal (LLC) was constructed with nonionic surfactant Triton X-100 and mixed magnesium chloride/aluminum chloride aqueous solutions. Layered double hydroxide (LDH) nanosheets (L-LDHs) were prepared using the LLC as a micr...

A series of intrinsic silicon thin films were prepared using radio- frequency plasma-enhanced chemical vapor deposition (RF-PECVD) at low temperature and low power density. We investigated the influence of silane concentration (C_S) on the structural,...