RSC Advances  

FEP calculation performance depends on the considered targets.

Impacts of meta-connectivity and pendant groups are robust parameters controlling the destructive quantum interference (DQI) and improve thermoelectric properties of meta-OPE molecules making them suitable materials for thermoelectric applications.

Synergistic treatment of VOCs and O₃ secondary pollution in the optimal photocatalytic reactor.

The acidity of the acid, the nature of nucleophilic agents, the type of aldehyde, proton transferall play significant roles in the nucleation process of aldehyde-sulfur-based particles.

The plain rules founded in theory, other than the empirical rules, were established for the origin of δ(O) to understand the mechanisms to arise ¹⁷O NMR chemical shifts, based on the MO theory, where the pre-α, α and β effects were employed for the purpose, which were analyzed mainly by σ^p(O).

The blue-shift is found in the C_sp²–H⋯O hydrogen bond, while the red-shift is observed in C_sp²–H⋯S/Se/Te ones.

The potentiality of the aluminium phosphide (Al₁₂P₁₂) nanocage as a prospective sensor material towards methanol (MeOH) and ethanol (EtOH) molecules was investigated using density functional theory computations.

Total and partial DOS of non-degenerate d_eg and d_t2g states of (a) ScMnGe and (b) ScFeGe Heusler alloys.

Stable host–guest complexation between phenylephrine and cucurbit[7]uril macrocycle in water is reported.

The benzothiophene based chromophores (A1D1–A1D5) with A–π–A configuration were designed via end-capped tailoring with benzothiophene type acceptors using reference compound (A1R).

Machine-learning models were constructed to accurately predict CO₂ and CO adsorption affinity on a wide range of binary alloying.

Herein, we have utilized agri-waste and amalgamating low Fe³⁺, to develop an economic iron oxide–carbon hybrid-based electrocatalyst for oxygen reduction reaction (ORR) with water as a main product following close to 4e⁻ transfer process.

The hexagonal structure of LiBH₄ at room temperature can be stabilised by substituting the BH₄⁻ anion with I⁻, leading to high Li-ion conductive materials.

Keto–enol tautomerism of hydroquinones was studied for fused aromatic compounds. For larger fused aromatic compounds the dione tautomer was the stable form. These experimental results were corroborated by calculations.

Interfacial Lewis acid–base pairs are commonly found in ZrO₂-supported metal catalysts due to the facile generation of oxygen vacancies of ZrO₂.

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 current research presents the magnetic properties of two cobalt complexes and theoretical studies have been used to explain this behavior.

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

A new fine-tunned strategic chromophore with updated version of BLD1 and BLD3 chromophores were reported.

A now-expired medication called isoprinosine was examined in NaOH (0.50 M) solutions as a potential novel inhibitor of aluminum corrosion.

The Al₁₅ and Al₁₃ exhibit excellent performance on NO₂ and SO₂ adsorption. The depiction explores critical points (3, −1) and the interatomic relationships between Al₁₃ and NO₂.

With extensive structure searches for XB₂ (X = Sc, Ti, V, Cr, and Tc) under pressures up to 100 GPa, we uncovered that the crystal structures of these compounds with the lowest enthalpy have the same space group (P6/mmm) as MgB₂ at ambient pressure.

In the present study, the solid-state and aqueous solubility behaviour of L-homophenylalanine (L-Hpa) is explored.

This article details the synthesis, full characterization, optical properties, theoretical analysis, evaluation of nonlinear optical properties (NLO), and determination of the hemolytic capacity of quinoline-1,3-benzodioxole chalcone(5).

The steric and electronic effects of specific ligands can play crucial roles in stabilizing unsaturated tetrylene species.