Themed collection Advances in computational chemistry and catalysis: Honouring Jumras Limtrakul’s 72nd birthday

Manganese-based electrocatalysts are promising sustainable, earth-abundant materials for oxygen evolution and reduction reactions, owing to their low toxicity, rich redox chemistry, and potential in electrochemical energy systems.

A light emitting diode is used to generate, under illumination with light eventually originating from a smartphone, a sufficient voltage difference between its two connectors to allow wireless electrochemical polymerization of 3,4-alkoxythiophenes.

A calcium catalyst was found to be highly active for ROP of lactide. DFT calculations revealed that hydrogen-bonding of N–H moieties with lactide and large metal size are responsible for high catalytic performance.

The valence state and 3D structure of vacuum-deposited Cu species on α-Al₂O₃(0001) surface have been determined using the PTRF-XAFS technique and DFT calculations.

DFT calculations reveal selective acetylene hydrogenation to ethylene over transition metals confined in CHA zeolite. SISSO identifies compact nonlinear combinations of DFT-derived descriptors that accurately predict overall activation barriers.

The spin state crossing for the transition metal CO collinear association was calculated using density functional theory and multireference configuration interaction methods.

DFT calculations uncovered the crucial role of trapped water molecules inside the cavity of a hexameric resorcinarene capsule, facilitating the coupling between N-methylpyrrole and phenyl isocyanate through low-barrier routes.

Single-stranded DNA translocation through MspA is coupled to a pepper-mill-like collective motion of the nanopore.

The photocatalytic reduction of CO₂ in metal–organic frameworks (MOFs) enables a sustainable route to C₁ fuels and chemicals, where metal-node composition and surface hydroxyl groups govern reaction pathways and product selectivity.

Electropolymerization of a novel Co^II-phthalocyanine bearing 4-aminophenoxy α-substituents forms a robust polymer film enabling highly selective and efficient electrochemical CO₂ to CO conversion.

Because deuterium atoms have a higher activation free energy, they cannot move between the stable structures, whereas hydrogen atoms can move freely due to strong nuclear quantum effects.

Electrochemical interfaces of printed graphene electrodes: correlating surface structure, defects, edge exposure, porosity, and wettability with capacitive and faradaic behaviours.

Partial oxidation of methane to methanol with Pdⁿ@ZSM-5 (n = 0,1,2) using N₂O as an oxidant.

We synthesized a diphosphine-protected Au₁₃ cluster co-protected by three adjacent chlorides on opposite poles. The cluster catalysed a hydroamination reaction between alkyne and amine facilitated by the rapid exchange of the chloride with substrate.

Loss of Brønsted acid sites and isolated Cu²⁺ species reduces SCR performance in alkali-poisoned Cu-SSZ-13. Alkali chlorides promote framework dealumination and Cu²⁺ transformation, causing stronger deactivation than nitrates.

Density functional theory (DFT) is employed to investigate CO₂ adsorption and activation on a representative Mo₆C₅ cluster supported on both flat and curved graphene, with particular focus on the effects of support curvature.

Nuclear quantum effects (NQEs) of hydrogen nuclei in both ground-state and excitedstate intramolecular proton transfer reactions are investigated by multicomponent DFT calculations, which can directly incorporate the NQEs.

Path integral molecular dynamics simulations were employed to investigate intramolecular hydrogen bonds in biuret analogues. The results indicate that the structural fluctuations originate from the quantum effects of the heavy nuclei in the backbone.

We conducted a study to examine the impact of an external electric field on the curvature of metal and divalent metal ion doped 4N divacancy-defected graphene quantum dots (4N-GQDs), utilizing Density Functional Theory (DFT).

Silylation of C–O bonds in alkyl ethers over α-Fe₂O₃-supported gold catalysts.

The electron motion driving the transmetalation process of the Suzuki–Miyaura cross-coupling reaction is elucidated based on the reactive orbital energy theory (ROET).

This study presents a mesoporous material-based catalyst for the CO₂ hydrogenation to methanol reaction, utilizing copper nanoclusters (Cu₆) immobilized on Zn-modified SBA-15.

DFT calculations explored the ethylene polymerization mechanism of 11 M-α-diimine catalysts, revealing the crucial role of steric interactions in modulating activity and guiding catalyst design.

The catalytic activity of divalent metal cations within zeolites is investigated using DFT and the SISSO algorithm. The activation energy of the reaction is reliably estimated through a DFT-based SISSO equation.

The methanol-to-hydrocarbons (MTH) reaction on zeolites is vital for the production of higher-order hydrocarbons. The reaction mechanism for the initial steps in MTH has been investigated using electronic structure simulations and pathways compared.