Themed collection 2026 PCCP HOT Articles

A capric acid-driven three-phase antisolvent precipitation strategy is proposed for recycling metal and lixiviant from leachate of spent sodium-ion batteries (SIBs).

Near-UV photolysis of pyruvic acid results in decarboxylation within 0.8 ps.

TRIR spectra show distinctive features when CuTMPyP4 forms a five-coordinate ‘exciplex’ species, e.g. in D₂O or with thymine in poly(dT), or the triplet excited state in {d(GC)₅}₂. They show binding to the C2O of thymine in {d(CGCAAATTTGCG)}₂.

The electronic structures of [B₁₂X_n]^q (X = Br, I, CN; n = 11, 10; q = 2−, 1−, 0) and the thermodynamics of their interaction with water were explored. Among these, [B₁₂X₁₀]⁻ (X = Br, I) are the most suitable for spontaneous hydrogen generation.

Complex molecules formed in astrophysical ices may exist as different conformers, yet conformer-specific desorption under interstellar medium-relevant conditions remains poorly constrained.

DFT calculations and an atomistic thermodynamic approach were employed to identify the active Ni sites and determine the chemical nature of the H species in the phosphosulfide overlayer formed on the (0001) and (100) surfaces of the Ni₂P catalyst.

Femtosecond pump–probe mass spectrometry directly times ionization-driven proton transfer in methanol clusters, measuring 260 fs in the dimer.

Compared with low-loading Fe-GY, high-loading Fe-GY reshapes charge distribution at Fe sites via adjacent Fe atom synergy, optimizes adsorption of *OH and *O intermediates in OER, and thus greatly enhances electrocatalytic activity.

A hydrogen bond-driven strategy with ultrasound assistance enables ultrafast and efficient recovery of PVDF nanoplastic from polymer solid electrolytes of all-solid lithium-ion batteries at mild temperature.

Organosulfur molecules methanethiol, ethanethiol, and dimethyl sulfide—all identified in the interstellar medium—were first prepared in astrophysically relevant ices of methane and hydrogen sulfide exposed to proxies of galactic cosmic rays. Image from ESA/Hubble & NASA.

The system of error-consistent basis sets (“def2 bases”) has been extended to lanthanides with f electrons included in effective core potentials.

An interpretable uncertainty-aware ML framework for the prediction of plasma parameters in a microwave atmospheric plasma jet.

Benchmarking foundation models for materials chemistry for specific materials properties, such as phonon and dynamical stabilities, will facilitate the continuous developments of more robust AI models in the future.

DFT-GGA calculations reveal the charge disproportionated state of BaSbO₃ in its CDW state. The electron–phonon coupling in K-doped systems is underestimated in GGA calculation and is strongly enhanced when long-range exchange interaction is included.

The spatiotemporal heterogeneities of ionic liquid electrolytes are probed through a combination of experimental and simulation-based methodologies.

A high-entropy strategy can promote the electrocatalytic activity of catalysts through a synergistic electronic environment.

From the perspective of translational motion of molecules, the plastic crystal phase comprises two regions: a less active core region and a more active surrounding region.

Au nanoparticle films were formed at the interface between two immiscible electrolyte solutions through repetitive cyclic voltammetry. EC-SERS data of two cationic probes (methylene blue and norfloxacin) were analysed by 2D correlation spectroscopy.

We present a comparative analysis of methodologies for studies of wetting behavior of liquid nano-droplets.

The Doktorov-SWAP algorithm is used to simulate the vibronic structure of tryptophan electronic circular dichroism spectra. Selected normal modes are coupled via the Duschinsky matrix, accounting for specific rotational contributions.

Impact of stepwise exchange of C atoms with Si atoms on the SHG response.

Chiral “cationic” Ir(III) complex acted as a donor for TTA-UC in R-limonene under air.

We benchmark four vdW corrections across ten MXenes and demonstrate how metal chemistry and termination control spacing and stiffness. These trends yield practical design rules for flexible and energy-related MXene applications.

Strong electron–phonon coupling in topological Ψ monolayer under shifted Dirac cones.

Ortho-fluorine-substituted organic hole-transporting materials showed well-aligned energy levels, enhanced interfacial coupling with the perovskite layer, and improved film morphology, resulting in higher power conversion efficiency.

The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism.

This study aimed to analyze the diffusion behavior of analgesics and diltiazem (DTZ), which was used as a structural model of BDZ/BTZ, in solution using NMR diffusion-ordered spectroscopy (DOSY) and electrochemical impedance spectroscopy (EIS).

In this work, we report the synthesis and comprehensive characterization of pristine and Fe-doped SnSe₂ single crystals, revealing how light Fe doping enhances photoconductivity and induces magnetism in this layered 2D material.

Ultrafast transient spectroscopy enables disambiguation between integral and contaminant chlorophyll (Chl) in photosynthetic protein complexes.

Selective guanidine-based hydrochlorides as internal molecular “bridges” between NiO_x and Me-4PACz optimize the buried interface, improve the quality of the perovskite and enhance the performance of inverted perovskite solar cells.

Based on the clusters of a solute with 30 water molecules, which were extracted from QM/MM MD simulations, a solvation-shell approach is used to predict the VCD spectra of tartaric acid in water.

Surfen acts as a groove binder against various DNA topologies.

Appearing 80 years ago, PFAS is an environmental problem. Using iron as a catalyst, PFAS can be degraded.

To understand the mechanism of the bioluminescence of furimazine-based systems, we exploit density functional theory (DFT) and time-dependent DFT to identify reactive species and analyze possible mechanisms associated with this process in solution.

High-nickel cobalt-free cathode materials are regarded as some of the promising candidates for high-energy-density lithium-ion batteries due to their excellent attributes of high capacity and cost-effectiveness.

LiNiO₂, with low Li/Ni intermixing, was analysed using operando Raman spectroscopy, revealing structural evolution and highlighting that localised irreversible structural transitions occur predominantly during the first delithiation.