RSC Advances  

The quest for an efficient and sustainable adsorbent material that can effectively remove harmful and hazardous dyes from industrial effluent has become more intense. Thermally modified nanocrystalline snail shell is a new biosorbent for removing methylene blue dye from contaminated wastewater.

DFT and NCI studies provide a detailed mechanism of cationic ROP of ε-caprolactone by metallocene/borate catalysts and capture weak interactions at the contacts between the borate counteranions and the cationic species.

The H atoms reduce the energy barrier for O entering the crystal of aluminum, from 1.52 eV to 0.78 eV. The introduction of a H atom affects the diffusion of the O atom in the crystal of aluminum, from 1.23 eV to 0.34 eV.

Investigating the thermal decomposition and detonation mechanisms of DNAN by combining TG-FTIR-MS with DFT and ReaxFF MD.

Bauxite is an important strategic resource, and it is facing with the problem of balance between high demand of bauxite ore and low resource of bauxite reserves in China.

Single-atom Pt or Pd incorporated porous CeO₂ nanoparticles was prepared through one-step flash-combustion technique. The prepared catalysts exhibited high activity in the hydrogenation of cyclohexene under solvent-free conditions.

The surface reaction and subsurface oxygen transfer jointly affect the process of hydrogen reduction of copper oxide.

Preparation of Os@ZIF-8 NCs and detection of Hg²⁺ concentration.

New pyrimidine-based carbocylic nucleoside derivatives with C-4 substitution for inhibiting α-glucosidase as a means of alleviating the effects of diabetes mellitus (DM) and microbial infections.

Solid inorganic electrolyte materials are fundamental components for constructing all-solid-state sodium-ion batteries.

In synergetic investigations, the adsorption effectiveness of diatomite-based zeolitic structure (ZD) as well as its β-cyclodextrin (CD) hybrids (CD/ZD) towards uranium ions (U(VI)) was evaluated to examine the influence of the transformation procedures.

This study aims to develop reliable QSAR models for 149 VOCs across a broad temperature range. The models were constructed based on the combination of SMILES and temperature as an experimental condition, namely as quasi-SMILES.

New phenylisoxazole quinoxalin-2-amine hybrids 5a–i were successfully synthesised with yields of 53–85% and characterised with various spectroscopy methods.

Study of crystallisation of rare earth oxide doped LAS glass ceramics without doping with conventional nucleating agents.

Nanosizing effects and role of additives in the decomposition of Mg(BH₄)₂ were studied by DFT modelling. Decomposition is favoured at the nanoscale with respect to the bulk along with a major catalytic effect of Ni compared to Cu.

Syringol derivatives outperform phenolic antioxidants in non-polar solvents. HT mechanism is the favoured mechanism to scavenge hydroperoxyl radical in substituted syringols. Based on ASM analysis, the hydrogen bond is the key factor in increasing both strain and interaction energy.

Volatile organic compounds (VOCs) are typical air pollutants as well as gaseous wastes that contain energy.

Combine the Arrhenius extrapolation with the time–temperature superposition (TTS) extrapolation, a method to prove the non-Arrhenius behavior of rubber material is provided.

To investigate the exothermic characteristics of a heterogeneous Fenton system during the degradation of organic sewage and provide technical support for energy recovery in sewage treatment, the catalyst Fe₃O₄@CSAC (coconut shell-activated carbon) was prepared.

We explored borderline S_NX reactions quantum-chemically, revealing a preferred dissociative-S_N2 pathway controlled by solute–solvent interactions through various solvation models.

Our work, for the first time, describes the possibility of designing structures with a fourth type of homonuclear N–N bond (besides >NN<, –NN–, and NN) to serve as energetic materials.

The thermodynamic properties and dissolution of indomethacin (INM) were analyzed as models for poorly water-soluble drugs.

The effect of different cations and anions in alkylimidazolium-based ionic liquids on CO₂ solubility was investigated systematically.

Kaolinite can undergo a controlled morphological modification process into exfoliated nanosilicate sheets (EXK) and silicate nanotubes (KNTs).

Halloysite nanotubes (HNTs) were surface functionalized using four distinct chemical moieties (amidoxime, hydrazone, ethylenediamine (EDA), and diethylenetriamine (DETA)), producing modified HNTs (H1–H4) capable of binding with Cr(VI) ions.