Themed collection Showcasing Physical Chemistry research in Australia and New Zealand

The notable expansion of absorbance of MHP single crystals has been explained by their narrower optical bandgap. We demonstrate that NIR absorption in the MHP single crystals mainly originates from their large thickness and the technical limitation of the spectrophotometer.

This perspective describes current state-of-the-art solution and vapour phase detection of illicit drugs using luminescent sensing technologies, including materials and mechanisms.

Molecular spectroscopy measures transitions between discrete molecular energies which follow quantum mechanics.

This perspective reviews the historical explanations for specific ion effects, and explores the frontiers of the field before summarising its challenges and opportunities.

For a system at equilibrium the phase space density is time invariant. We determine what distribution, if any, is preserved by various dynamics.

We summarise methodologies, challenges and opportunities for theoretical modelling to advance current understanding of electromagnetic bioeffects for biomedicine and industry.

The inter-fragment delocalization index (IFDI) is introduced as a simple, easy-to-use method for quantifying electronic delocalization in molecular wires and oligomers.

This manuscript presents a new first principles solvent parameter that unifies the myriad empirical solvent parameters used throughout chemistry.

Development of high temperature thermal energy storage materials with high CO₂ cyclability from abundant materials.

Ru metal clusters can get encapsulated into TiO₂ upon heat treatment or cluster source deposition.

Generic frozen solution embedding enables the ab initio prediction of condensed-phase spin-dynamics under realistic conditions for molecules without crystal structures, giving insight into the impact of intramolecular bridging on magnetic relaxation.

Quasi-block copolymer electrolytes offer an ideal block morphology for ion transport in next-generation solid-state electrolytes.

The structure, thermochemical properties and reaction pathways of a cyclic amine diborane complex (1,3-bis(λ⁴-boraneyl)-1λ⁴,3λ⁴-imidazolidine) were investigated using quantum chemical calculations.

Assesses the performance of DFT for atomization energies using a big-data set of 122 000 small drug-like molecules relative to CCSD(T) reference values. B3LYP emerges as the best performer (MAD = 4.1 kcal mol⁻¹) followed by M06-L (MAD = 6.2 kcal mol⁻¹).

The keto-enol–diketo tautomerization of curcumin is catalysed by an ordered arrangement of surrounding water molecules.

Electronic spectra are measured for cryogenically cooled HC_2n+1H⁺ chains containing between 5 and 13 carbon atoms.

Superatomic orbitals splitting and electronic structure tunability upon different organophosphine ligands insertion is demonstrated based on first-principles calculations.

In the present work, phenyl phosphine-protected Au₉ nanoclusters were deposited onto (3-mercaptopropyl) trimethoxysilane (MPTMS) modified and unmodified mesoporous screen printed TiO₂. Agglomeration and adsorption of Au clusters were explored using XPS.

Magnetic skyrmions and their effective manipulations are promising for the design of next-generation information storage and processing devices, due to their topologically protected chiral spin textures and low energy cost.

The Rh-doped gold clusters are fragments of a Rh-centred icosahedron. Calculated orbital energies are consistent with the observed colour of each cluster. Vibrational motions of core metal atoms are much smaller than for the pure gold counterparts.

A new classical model for aspartate anions relevant to biomineralization was developed. Their dynamics was explored in water, providing solvation structure and free energies, conformational free energy profiles and pairing free energies.

We illustrate how macroscopic rotations can be utilised to trigger and control a spin dynamics within the ground doublet of both Kramers and non-Kramers-type molecular nanomagnets via the non-Abelian character of the time-evolution operator.

The ionic conductivity for lithium, sodium, and potassium stannaborates was been measured along with thermal properties.

Neutron diffraction with empirical potential structure refinement shows that the deep eutectic solvent 1 : 4 choline chloride : butyric acid is an amphiphilically nanostructured liquid.

Herein the properties of SILs with increased LiTFSI (LiTFSA) concentration, with ligand 1 : >1 LiTFSI stoichiometric ratios, are presented.

Fluoroborate ionic liquids have emerged as promising electrolyte materials for next-generation high-voltage sodium batteries.

High-level coupled-cluster calculations of gas-phase NMR shielding to near quantitative accuracy reveal extreme ¹⁹F and ¹⁵N NMR shielding in N–F cations.

Hypersaline environments are ubiquitous in nature and are found in myriad technological processes. At these high salt concentrations, re-entrant behaviour in cationic polymer brushes reveals regular underscreening.

Mono-phosphorylation of Banf1 inhibits its bending to DNA by inducing steric clashes and unfavourable interactions.

Different processing conditions lead to a range of molecular packing motifs for films of a novel organic semiconductor, which enables tuning of the optical frequency dielectric constant.

Chemical spray pyrolysis synthesis of high-quality ferroelectric thin films with switchable polarization for the realization of low-cost advanced electronic devices.

Batteries play an increasingly critical role in the functioning of contemporary society. This work illustrates a new family of electrode materials and an alternative method to produce the electrode for applications.

Triple-resonance dissociation spectra of protonated and deuteronated anthracene reveal signatures of an intramolecular charge-transfer event that occurs on the excited state surface.

We present four novel perylene-acene dyads that undergo solvent tuneable emission, based on the presence of a charge transfer state. These dyes were shown to reach photoluminescence quantum efficiencies (PLQEs) as high as 45%.

Binding of F-diglyme and OH-diglyme derivatives could be effectively used to tune the co-intercalation of Na into graphite.

Na⁺ cations change the 8MR pore aperture and limit the accessibility of different gas molecules to the internal pores of ZSM-25.

Specific descriptions of guest–water interactions on the basis of the hydrate cage-type enables a 40% reduction in the number of parameters while maintaining hydrate equilibrium predictions.

The synthesis and properties of new morpholinium-based plastic crystals are reported, expanding the range of OIPCs available for energy applications.

Porous CeTi₂O₆ brannerite is synthesized with high specific surface area and pore volume and exhibits good uranyl adsorption capacity. The material possesses high portion of mesopores facilitating fast uranyl adsorption.

The structure of polydopamine has been elucidated for the first time using liquid phase NMR spectroscopy due to its solubility in specific ionic liquids. The solubility was found to be facilitated by the dual electrostatic and dispersion nature of ionic liquid ions.

This work illustrates how the copper substrate for anodes in lithium-ion batteries are used to make copper-carboxylates via reactions with dicarboxylic acids. The resulting electrode performance can be tuned by controlling the reaction conditions.

Our acetaldehyde-calibrated two-point shift-and-scale correction procedure yields high-accuracy DFT predictions of NMR shifts in a transferable, computationally-efficient and experimentally-convenient manner.

The current study presents an unbiased pathway towards the selection of thermodynamically important small to large-sized clusters in the prediction of bulk properties of water with QCE theory.

The effect of temperature change on the magnetic moment for rare earth ions in RFeO₃.

Upon sintering, surface-bound thiyl ligands exclusively form the corresponding disulfide species when released from AuNP surfaces. The volatility of the released disulfides significantly impacted the temperature of the sintering events.

A thermochemical battery can store various energy sources and provide heat on demand to generate electricity.

Time-resolved polarisation anisotropy and Monte Carlo simulations show that singlet fission preserves polarisation correlation between photons absorbed and emitted by a material through removing excitons decorrelated by migration.

Solid-state solvated divalent metal closo-monocarba-dodecaborane salts (M[CB₁₁H₁₂]₂ where M = Mg, Ca or Zn) have been prepared and characterized.

The search for quantum behaviour within a BODIPY light-harvesting complex reveals coherent oscillations at 100 cm⁻¹ and 600 cm⁻¹.

Ionic liquids with cyclopropenium cations containing six large alkyl groups are found to provide excellent lubrication properties when combined with a large dialkylphosphate in steel-on-steel pin-on-disc testing.

Structural trends, such as the migration of Sn/In to surface layers, are observed on melting Ga–Sn/Ga–In alloys.

Electric fields can be used to tune the nucleophilicity and electrophilicity of N-heterocyclic carbenes and enhance their catalytic activity.

Our novel correction procedure yields high-accuracy DFT predictions of absolute NMR shieldings and enables outliers due to relativistic effects or manifestly inadequate modelling of electron correlation to be easily and unambiguously identified.

Halide anions are experimentally and theoretically shown to preferentially stabilise the higher energy formic acid conformer. Moreover, halide anions appear to lower the isomerisation barrier associated with conformer interconversion.

Vibrational analysis of hydrogen-bonded organic frameworks (HOFs). Characterisation of structure, morphology and host–guest properties using synchrotron infrared spectroscopy and periodic density functional theory.

To develop an understanding of how superatomic molecular clusters interact in solids, [N₄Mg₆M][AlX₄] binary assemblies have been studied. The relationship between lattice type, superatomic size, and electronic interaction has been established.

Mn^III dimers with both Jahn–Teller compression and elongation distortions in the same complex show greater ferromagnetic coupling than those with both Mn^III centres elongated.

Atomistic molecular dynamics shed new light on the compression-initiated reaction of planar and nonplanar Ni/Al nanolaminates and their metal/gas interactions.

The practical use of ionic liquids benefits from an understanding of the underpinning structural and dynamic properties. Here we explore the interplay of charge transfer and polarisability in the molecular dynamics simulation of an ionic liquid.

DNA-minor groove binding bibenzimidazole ligands, such as ortho-iodoHoechst bind in the minor groove of DNA in AT-rich regions. Upon photodehalogenation of the DNA ligand a carbon-centred radical is formed.