Themed collection Celebrating the 200th Anniversary of the University of Manchester

This review explores recent advances in the mechanical reinforcement of polymer nanocomposites using 2D nanofillers, focusing on the mechanisms of reinforcement, evaluation of model and bulk nanocomposites, and the effects of hybrid filler combinations.

In this review, the molecular chemistry of the f-elements with heavy pnictogen ligands from phosphorus to bismuth is described.

We review recent progress in molecular knotting, the chemistry of orderly molecular entanglements. As complex nanotopologies become increasingly accessible they may play significant roles in molecular design.

Dispersant-assisted liquid-phase exfoliation allows the production of a wide range of water-based 2D material dispersions. This review provides an overview on this production method and also gives some perspectives on future research directions.

Enzymes can be optimized to accelerate chemical transformations via a range of methods. In this review, we showcase how protein engineering and computational design techniques can be interfaced to develop highly efficient and selective biocatalysts.

Electron–phonon coupling underlies many physical phenomena, but its microscopic origins are nuanced. This Review derives the spin–phonon interactions in molecules from first principles, and describes an implementation for molecular spin dynamics calculations.

The state-of-the-art of biocatalytic amide bond formation is discussed with the help of a manually curated database of enzymatic amidation reactions.

Intermolecular aminoarylation of alkynes is described, via addition of diarylanilines to alkynes and Smiles–Truce rearrangement.

A robust titanium-based metal–organic framework, MFM-300(Ti), exhibits an exceptional NH₃ adsorption of 23.4 mmol g⁻¹ with a record-high packing density of 0.84 g cm⁻³, promoted by strong binding interactions of NH₃ to the framework oxygen sites.

Pure shift NMR experiments using cryoprobes can give very disappointing results. We show that signal losses and phase distortions are a consequence of sample convection, and demonstrate a simple adjustment that restores the lost signal.

Phosphorescent “carbene–metal–carboranyl” (CMC) complexes of copper(I) and gold(I) with radiative rate 3.4 × 10⁵ s⁻¹ enable blue organic light emitting diodes.

Metal–Ligand cooperativity using a well-defined iron(0)complex catalyzes olefin hydroboration.

GEMSTONE CLIP-COSY: a new NMR experiment for determination of the direct bonding network of nuclei whose NMR signals overlap.

Computational methods for resonance assignments are combined with pure shift NMR spectroscopy and automatic peak-picking for efficient structural analysis of oligosaccharides.

A new ultra-selective 1D ROESY method which enables clear, unambiguous assignment of through-space interactions, providing insight into 3D structure and conformation.

We present a molecular dynamics approach to explore the conformational landscape of proteins analyzed by ion mobility-mass spectrometry, providing new insights into the structural properties of metallothioneins, a cellular zinc buffer system.

The hydration behaviour of coordination complexes is important for understanding their roles as bio-imaging agents. We use EPR to determine that a carboxylate PARASHIFT reagent coordinates water while the phosphinate analogue does not.

The effects of high-pressure on the structural and magnetic properties of the dysprosocenium cation are analyzed. Combined with periodic calculations, correlations between structural deformations and magnetic relaxation characteristics are obtained.

A bis-phospholide framework allows isolation, structural, and spectroscopic characterisation of isostructural lanthanide, uranium, neptunium, and plutonium σ-bonded hydrocarbyl complexes.

Exclusive formation of an integratively sorted tetrahedral complex enables incorporating a unique vertex.

To understand the exceptional adsorption of NH₃ in MFM-300(Sc), we report a full study of the mechanism of adsorption by in situ neutron diffraction, inelastic neutron scattering, synchrotron infrared microspectroscopy, and ⁴⁵Sc NMR spectroscopy.

CASSCF-SO calculations in OpenMolcas are used to determine Slater-Condon and SOC parameters for 3dⁿ, 4dⁿ, 5dⁿ and 4fⁿ ions. We quantify the error of minimal active space approaches and compare to other similar methods.

Air-borne hydrocarbon contamination is investigated for slit-like angstrom-channels made from 2D-materials, using gas flow measurements. Our results constitute a new way to monitor, assess and alleviate the hydrocarbon contamination in nanochannels.

An Interdigitated array Electrode sensor (IES) is used for real-time monitoring of the crystallization dynamics of organic molecules, achieving a temporal resolution of 15 ms.

We report a D_4h@Dy single-molecule magnet (SMM) with a U_eff energy barrier of 1565 K, one of the highest energy barriers for any 6-coordinate lanthanide SMM.

X-ray absorption spectroscopy and dichroism are applied to probe the effect of 3d–4s mixing on electronic structure and magnetism for linearly coordinated Mn, Fe, Co, Ni and Cu.

A combined solid-state NMR and DFT computational shielding study confirms the presence of CeC double bonds in cerium–diphosphonioalkylidene complexes.

We report an isostructural series of early metal complexes containing cyclopentadienyl (Cp)-supported M–Si bonds. Differences in the extent of metal–ligand covalency causes a magnetic anisotropy switch between d- and f-block metals.

The function of the bacterial photoreceptor protein, CarH, is regulated by changes to its oligomeric state. Camacho et al. detail how binding of vitamin B₁₂ in the dark drives assembly of the protein tetramer that in turn blocks transcription.

Studies on equatorial donor and CDyC angle variation effects on energy barriers to the slow relaxation of magnetisation are reported.

Peptides are transported in either direction between chemically similar sites on a molecular platform, substrate repositioning is achieved using a cysteine hydrazide transporter module and a small-molecule robotic arm controlled by a rotary switch.

Generic in silico methodology – CrystalGrower – for simulating crystal habit and nanoscopic surface topology to determine crystallisation free energies.

Adding clay nanoparticles into PVDF MMMs enhances MD performance. Higher OMT loadings improve contact angle, LEP, and flux. Long-term operation shows no flux reduction. Humic acid foulant reduces clay membrane flux by 45% vs. 60% for commercial PVDF.

Two-photon absorption chromophores suitable for the construction of energy-efficient blue fluorescent OLEDs.

The role of vanadium in 11-molybdo-1-vanadophosphoric acid (H₄PMo₁₁VO₄₀, HPMoV) has been investigated and compared with 12-modybdophosphoric acid (H₃PMo₁₂O₄₀, HPMo) using in situ DRIFTS-MS technique.

Cubic zincblende InGaN/GaN quantum wells are free of the electric fields that reduce recombination efficiency in hexagonal wurtzite wells.

A novel 3D-printed microfluidic tool for assessing local drug delivery systems (LDD) in simulated in vivo conditions.

Using molecular dynamics, machine learning, and density functional theory calculations we make predictions on engineered cytochrome P450 structures and their product distributions.

EvalRetro: Unifying the evaluation of machine learning frameworks to enhance understanding and transparency for retrosynthesis.

A biocatalytic approach for polydimethylsiloxane synthesis is demonstrated using silicatein-α, an enzyme from marine sponges that catalyses the hydrolysis and condensation of Si–O bonds.

An investigation of the phase sequence isotropic-fluid smectic-hexatic smectic-soft crystal–crystalline reveals the potential and limitations of convolutional neural networks applied to the classification of achiral orthogonal liquid crystal phases.

We use insulating polystyrene colloid particles to selectively cover the electron transport layer of n-i-p perovskite solar cells and investigate the effects of the coverage and lateral blocking distance on device performance.

The interactions of the early actinides with molecular Fe₁₃ Keggin species of relevance to Sellafield's Enhanced Actinide Removal Plant are investigated computationally using scalar and spin–orbit relativistic hybrid density functional theory.

We report for the first time a combined computational and experimental study of the impact of Ag doping on the thermoelectric properties of SnS and introduce a fitting procedure to determine parameters that cannot easily be determined experimentally.

We study the effect of inflation on the swelling-induced wrinkling of thin elastic membranes in a set-up that is commonly used to create microchannels in lab-on-chip applications.

This is the first comprehensive study to compare the long term stability of U and Sr (bio)remediation end-points following oxidative remobilisation (via oxygen/nitrate) yielding insights into retention capabilities and removal mechanisms.

Biodegradation of citrate occurred under LLW repository relevant conditions with Ni and U present. Citrate biodegradation led to the formation of insoluble Ni sulfides or nanocrystalline U(IV)–phosphate and may promote Ni/U retention in LLW repositories.

Control of the morphology and structure of polypeptide/surfactant films.

Magnetisation decay measurements are commonly being used to characterise very slow relaxation in single-molecule magnets. We explore measurement protocol and data analysis to define the best practise.

The metal-silicon bonds of a series of structurally similar zirconium(IV), hafnium(IV) and thorium(IV) substituted cyclopentadienyl hypersilanide complexes are compared with each other.

Biocompatible cationic graphene flakes efficiently complex and deliver the enzyme to the lysosomes of the fibroblasts derived from the patients with Mucopolysaccharidosis VI, leading to enhanced degradation of the accumulated lysosomal substrate.

Lipopolyplexes formulated from branched cationic peptides with cell receptor targeting sequences, DOTMA and DOPE, and plasmid DNA in the presence of saline form multilamellar nanoparticles with enhanced stability and transfection in serum.

The performance of flexible electronic devices must be stable to repeated mechanical deformation in use. We show that the structural and optical properties of cis, trans-PPVs are maintained when subjected to elongational forces during ultrasonication.

Formation of multi-carbon (C₂₊) products by electrochemical reduction of CO₂ using two porous Cu(II)-based materials (HKUST-1 and CuMOP, MOP = metal–organic polyhedra) under electrochemical conditions in the presence of TNCQ.

An oxindolimine-copper(II) complex with antitumor properties was immobilized in a silica matrix, and verified to be more active and selective due the formation of a dinuclear species, unveiled by continuous wave and pulsed EPR spectroscopy.

TiO₂ nanosheets are produced with a mass scalable and F-free bottom-up approach. The material is formulated into a stable water-based ink and exploited in printed diodes and transistors, showing very good dielectric properties.

A ruthenium-catalysed C–H arylation procedure that utilises a range of green solvents in place of the undesirable solvent NMP is presented. Examples of fast reaction time, low catalyst loading and large-scale reactivity are also shown.

Smart wearable electronics are now of great significance in the fields of biomedical applications and environmental sensors.

A low temperature and facile molecular precursor route towards phase-pure Ga- and In-doped CdS is reported. Photoluminescence spectroscopy showed that charge carrier recombination was reduced by doping the material, increasing exciton lifetime.

Isocyanates and carbon dioxide capture between the tetrel-pnictogen bonds of functionalized [P₇] cages is investigated by NMR and IR spectroscopy, signal crystal X-ray diffraction, and density functional theory.

Re-entrant relaxor ferroelectric behaviour is identified in BiFeO₃–BaTiO₃ ceramics, yielding anomalous thermal variations in structural distortion and functional properties.

Thin film microextraction to sample VOCs from the apical side of an air–liquid interface culture model. After S. aureus infection, infected and uninfected cultures were distinguished using an untargeted metabolomics approach.

The impact of porosity of MOFs on their structural evolution during reaction with electrolyte and their use as pre-catalysts for electrochemical reduction of CO₂ provide new insights into the design of new MOFs-derived catalysts.

Elgendy et al., investigate the performance of nanostructured Chevrel Phase Mo₆S₈ electrodes as an anode material for aqueous lithium ion batteries.

Studies of blends of topologically distinct samples of the polymer of intrinsic microporosity PIM-1 provide, for the CO₂/N₂ gas pair, insight into the optimum loop topology required for high selectivity and permeance of thin film composite (TFC) membranes.

The Corona Diffraction Pattern (CDP) and the Glory Diffraction Pattern (GDP).

V _XC(M,O): the exchange–correlation metric quantifies covalency between M and O atomic basins in M(OC₆H₅)₄ (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np).

Polymers containing two adjacent mechanophores cleave at the same as a single-mechanophore chains.

Utilizing reducing species generated by high-energy photons offers an alternative strategy to prepare metal nanoparticles (NPs) in the absence of a foreign reductant.

Two widely-used proteomic tools were compared, for the first time with precious healthy human liver samples from healthy volunteers, to form the basis of secure data-handling.