Themed collection Celebrating International Women’s day 2026: Women in physical chemistry

Surface and bulk diffusion of atoms and molecules drives molecule formation in space, but a lack of theoretical and laboratory diffusion studies under relevant physical conditions hampers our ability to unravel extraterrestrial chemistry.

Gas-phase activation and dissociation studies of biomolecules, proteins and their non-covalent complexes using X-rays hold great promise for revealing new insights into the structure and function of biological samples.

Metastructures (MSs) are artificial electromagnetic materials with specific design sizes, and their structure is composed of periodic or aperiodic arrangements of basic elements.

This review summarizes recent developments of atomistic tight-binding methods (including both atomic and moiré scales) for studying the electronic properties of moiré superlattices.

Primary batteries, or non-rechargeable batteries, are crucial for powering a diverse range of low-drain applications, from household items to specialized devices in medical and aerospace industries.

Understanding and controlling chirality in peptide systems is essential for the design of advanced biomaterials with tailored properties for applications in nanotechnology, medicine, and tissue engineering.

Results highlight magnetic structures of the garnets prepared by two routes as resulting from accurate structural and magnetic refinement demonstrating a similar magnetic coupling distribution with a strong variation of compensation temperature.

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.

Aβ oligomers play a key role in Alzheimer’s. Aβ40 autofluorescence, with tyrosine quenching and visible aggregation-induced emission (AIE), correlates with aggregation and may serve as a label-free indicator of early oligomerisation.

We studied the kinetic stability of minimal alkane-based catenanes and pseudo-rotaxanes via heavy-atom quantum tunnelling. A ten-membered ring promotes tunnelling by the “corset effect”.

Light irradiation has significant effects on CO₂ adsorption on TiO₂, with changes in carbonate, bicarbonate and formate formation.

Introducing luminescent heavy-atom-free charge-transfer (CT) cocrystal with a 40.2% photoluminescence quantum yield. The CT character and excitonic interactions between the donor and acceptor were investigated through detailed theoretical analysis.

A predictive NH₃/H₂ combustion mechanism developed with RMG using first-principles kinetic and thermochemical parameters, and that explicitly treats composition dependence.

The numerous aromaticity indices currently available often yield inconsistent trends. Here, we present a series of tests designed to evaluate the reliability of different aromaticity descriptors and to delineate their domains of applicability.

Dianionic triazolates enable high-affinity CO₂ capture via cooperative N/O binding, reinforced by counter-ion stabilization, as revealed by DFT and MESP analyses.

We present a cryogenic gas-phase action absorption spectrum of the meta form of the green fluorescent protein chromophore showing dipole-bound states.

The complex chemical and biophysical characteristics of biomembranes are influenced by the asymmetric distribution of specific lipids, such as LPC and DAG.

An antiaromatic metal-free molecule is explored for DSSC applications. We consider the antiaromatic orangarin core and load it with different donor and acceptor moieties at rationally chosen places that can enhance the absorption of sunlight.

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.

The ring-opening of perfluoro-3,4-dimethylcyclobutene reveals the unusual preference of the Z,Z isomer via the trans pathway (also unusual cis-torquoselectivity), which is non-competitive and non-degenerate.

Phonon band calculations confirm the dynamical and mechanical stability of Al- and Ga-doped SiC nanotubes. Combined electronic, magnetic, and vibrational analyses reveal their promise for spintronic and nanoelectronic devices.

From all-atom molecular dynamics simulations, MycMax, Omomyc dimer, and MaxMax proteins show varied relative binding stabilities on E-box and polyA DNA, mainly according to protein-DNA VDW interactions.

NO₂ gas sensing mechanism diagram on both the pure and Er-doped In₂O₃ surfaces.

Different types of hydrogen bonding between growth synthons of carbamazepine (CBZ) in solution could be correlated to the structural synthons of different anhydrous polymorphs of CBZ.

We investigated halogenated cycloalkanes in which halogen substituents are attached to each carbon atom, forming a cyclic framework. The dicationic forms of these molecules were found to exhibit σ-electron delocalization along the halogen-atom ring.

Experiments were performed to evaluate benzonitrile under electron impact in the condensed phase by ion desorption and in the gas phase by TOF-MS (electron ionization) with high mass resolution. NASA/JPL/Space Science Institute; Titan image: NASA/JPL/University of Arizona.

Ionene-based physical hydrogels have been investigated here in terms of the changes of the local environment for ionene polyelectrolyte chains and their counterions upon the liquid-gel transition.

Cold atmospheric plasma induced self-assembly of Fmoc-amino acids into 3D fibrous supramolecular networks.

Our studies reveal that a lateral interaction between Br and pyridinic N in 12-bromo-1-azaperylene induces a heavy atom effect, enhancing spin–orbit coupling and ultrafast intersystem crossing, thus offering new design strategies for OLEDs and PDT.

Vibrational characterization revealed the formation of three structures of the propiolic acid–water dimer inside helium droplets, accessing different hydrogen-bonding sites.

Monte Carlo simulation-based prediction of Henry's law constants of CO₂ and CH₄ in levulinic acid are predicted at 313.15 K and 101.325 kPa.

Fragmentation of cucurbituril–viologen complexes shows that these species undergo either dissociation or loss of viologen substituent. The competition between pathways is dependent on the viologen substituent and size of cucurbituril.

We develop an advanced atomistic simulation methodology to investigate the conformational behavior of PROTACs using parallel bias metadynamics, allowing for insight into their solvent-dependent conformational ensembles and chameleonic behavior.

We study the mitigation of environmental hydrogen embrittlement of iron by ammonia impurities in the hydrogen gas using combined theoretical and experimental methods.

One-side functionalization of nanoparticles with hydrophobic molecules enhances particle–particle interactions via hydrophobic groups that decrease their colloidal stability and direct extended anchoring with the cell membrane.

Anthracene incorporated cyanostyryl derivative with D–π–A architectures were synthesized to explore the role of π-spacer and molecular conformation on their photophysical properties.

κ-Casein forms an inter-protein complex with β-casein that prevents β-casein self-assembly. It can also disintegrate pre-formed β-casein aggregates.

Laser-induced fluorescence and fluorescence excitation spectra of three isomers of isoquinolinyl radicals 4-, 5-, and 8-iso-HC₉H₇N isolated in solid para-H₂ are reported for the first time.

Herein, we report that the production of singlet oxygen (¹O₂) is exclusively regulated by sodium ions in aqueous solution by the use of a Na⁺-selective photosensitizer (PS), a 2,6-dibrominated F-BODIPY dye equipped with benzo-15-crown-5.

A new dataset of CCSD(T) interaction energies in 214 halogen-bonded molecular trimers with energy decomposition insights into cooperative bonding.

Ab initio DMA dispersion dipoles for the b³Σ⁺_u state of H₂ from the aug-cc-pV6Z basis (cyan) and the d-aug-cc-pV6Z basis (blue), compared with long-range perturbation results (red).

Ultrafast dynamics of internal conversion from higher-lying electronic states to S₁ are governed by the details of potential energy landscape and by the locations of the Franck–Condon point, energy minima, and minimum-energy conical intersections.

Investigation of novel superalkalis and the products of their reaction with CO₂ and N₂ through a hybrid QM-QSPR approach.

Guided by the 18-valence-electron rule, these systems converge toward authentic planar pentacoordination of germanium in GeAs₂M₃²⁺.

Calculations on polyethylene glycol (PEG) clusters demonstrate the effect of self-bonding on cluster stability. Stiff molecules unable to self-bond (represented here by the hypothetical linear PEG monomers) form considerably stabler clusters.

Correlation-bound anions of cage molecules are described using various methods, and their ability to capture an electron is investigated.

The optical and photo-decomposition properties of the [Mo₆I₁₄]²⁻ cluster complex and the photo-reactivity towards O₂ and CO₂ of its photo-products are examined by ion trap mass spectrometry experiments and quantum chemistry simulations.

Photoelectron imaging of the deprotonated curcumin anion (the principal polyphenol in turmeric) reveals the presence of bright anion states, demonstrates that dissociation is a high energy pathway and indicates efficient internal conversion.

As a key metal fuel in high-energy solid propellants, the improvement of the combustion efficiency of aluminum (Al) is the focus of current research.

Monolayer graphene with non-covalently attached photocleavable coatings was selectively patterned with green laser radiation to generate free amino groups on graphene surface with micrometer spatial resolution.

Gold nanoparticles, protected with a mix of radical-bearing thiols and organic thiols tailored for selective recognition, were developed for OE-DNP chemosensing. Despite limited sensing performance, they proved versatile and efficient DNP polarizers.

Combining experimental and theoretical X-ray photoelectron spectroscopy with electrostatic site potentials to show that core-level binding energies can be used as chemically interpretable descriptors of electrostatic interactions in ionic liquids.

Pt adatoms anchored to holey graphyne catalyze the oxygen-evolution reaction with an overpotential of 0.74 V—DFT screening and AIMD confirm activity and stability.

Indole azo dyes show promise to add photocontrol to pharmaceuticals. It is critical to understand the complex interplay that substitution has on photophysical properties to enable precise on/off control of photoactive drugs.

Material property prediction through machine learning has emerged as a revolutionary approach for diminishing hardships in the design of optimal materials for practical applications.

Single-atom gas–solid thermochromatography shows that polonium binds more strongly to highly hydroxylated quartz surfaces, resulting in a higher adsorption enthalpy than on less hydroxylated quartz surfaces.

Formation of supramolecular aggregates incorporating Au₁₈ into a suitable bioinspired polyfunctional superphane cavity provides novel functionality to the overall structure.

We apply transient absorption spectroscopy supported by 2D-IR spectroscopy and density functional theory calculations to determine the primary photolysis of acrylate excited via the transition at 200 nm.

C₁₀H⁻ is the longest ever observed carbon-chain anion in a molecular cloud. It is here investigated to obtain from quantum treatments its rotational inelastic dynamics with He and its formation reaction from H⁻/HC₁₀H as reagents.

Extracting conformational preferences and preferred solvation states from MD simulations aids the micro-solvation basis analysis of VCD spectra.

Growth of non-epitaxial ZnO shell over Ln³⁺–Li⁺ co-doped Y₂O₃ phosphor core by introduction of an amorphous layer to reduce the misfit strain between two lattice mismatched crystals.

By simulating three unique deep eutectic electrolytes (DEEs), for next-generation lithium-based batteries, we show how anion size and symmetry affect hydrogen-bond networks, molecular-level heterogeneity, and ion mobility.

This study investigates phase transitions in CuO/Al₂O₃ oxygen carriers during chemical looping combustion (CLC), aiming to understand performance and stability over extended redox cycles.

Transient absorption spectroscopy of azulene dimers with various bridge structures revealed that the anti-Kasha emission of azulene is highly sensitive to electronic interactions between chromophores.

2-Chlorobutane and 2-aminobutane, which are emitted into the atmosphere from industries and tobacco smoke, react with OH radicals and generate various products. The various substitutions to butane influence the reactivity trends.

Thiocarbonic acid was formed in low-temperature interstellar ice analogs composed of hydrogen sulfide (H₂S) and carbon disulfide (CS₂), exposed to electron irradiation simulating the impact of galactic cosmic rays.

Phenol prefers to bind to ethyl cinnamate exclusively via O–H⋯O H-bonding to the latter's carbonyl group. But thiophenol shows equal propensity to bind both to the carbonyl and π-acceptor groups via S–H⋯O and S–H⋯π interactions, respectively.

Addition of the choline chloride enhances the hydrophobic association of methane molecules and promotes the formation of compact aggregates compared to the neat water.

Different trajectory-based methods for nonadiabatic molecular dynamics are implemented in the PySurf code. The methods can be seamlessly applied and compared on the same systems.