Themed collection PCCP 2023 Emerging Investigators

Metallofullerenes, either endo- or exo-hedral, could be potential candidates to explain several astrophysical phenomena, including unidentified infrared emission bands and diffuse interstellar bands.

The use of cellulose-based compounds in coating and aqueous phase corrosion prevention is becoming more popular because they provide excellent protection and satisfy the requirements of green chemistry and sustainable development.

[Na(OH₂)₃]Mn(NCS)₃ is a trigonal molecular framework. A combination of neutron diffraction, magnetometry and low-temperature second-harmonic generation show it orders into the classical honeycomb antiferromagnet ground state.

A combination of calibration experiments and modelling of the magnetic manipulation interferometer beamline allows empirical scattering matrices to be reliably extracted from the oscillation curves measured for hydrogen scattering from a surface.

In this paper, we combine an energy decomposition analysis (EDA) scheme with many-body expansion (MBE) to develop a MB-EDA method to study the cooperative and anti-cooperative effects in molecular cluster systems.

Mesoporous silica plays an active role in improving the persistence luminescence properties of sub-5 nm ZnGa₂O₄:Cr³⁺ nanoparticles.

Conformationally controlled amphiphilicity of antimicrobial peptides affects their ability to coat photocatalytic TiO₂ nanoparticles (NPs) and controls membrane interactions of peptide-coated TiO₂ NPs, boosting their antimicrobial effects.

Quantum chemical calculations reveal the reaction mechanisms of the sulfoxidation and the indene epoxidation catalyzed by indole monooxygenase VpIndA1. The factors controlling the stereo-preference of the two reactions are identified.

A new dataset of peri-condensed polybenzenoids reveals discrepancies between xTB and DFT calculations and provides new insights into structure–property relationships.

From nested sampling, we compute the partition function and, from that, the phase diagram of gas adsorbates, including their anharmonic and configurational degrees of freedom, on flat and stepped surfaces of the Lennard-Jones solid.

The study investigates the molecular intricacies of SARS-CoV-2 RdRp via computational protein design, machine learning, and structural analyses, shedding light on mutational selection events impacting viral evolution and therapeutic strategies.

The addition of sp-carbon-containing molecules to polycyclic sp³ tetrahedrane (c-C₄H₄) results in the formation of both o-benzyne (c-C₆H₄) and benzene (c-C₆H₆). Horsehead Nebula by Travis Rector (NOAO), with thanks to NASA and the Space Telescope Science Institute (STScI).

The development of density functional approximations stands at a crossroads: while machine-learned functionals show potential to surpass their human-designed counterparts, their extrapolation to unseen chemistry lags behind.

Catalyst design for NH₃ synthesis is vital yet challenging. This study highlights the role of halogen bond donors as catalytic promoters, aiding activation of N₂. This study offers insights for robust metal-free catalysts and promoters in NRR research.

According to circular bioeconomy principles, the use of kiwi peels to remove Direct Blue 78 (DB) from water is investigated during this work, proposing food waste as a recyclable adsorbent substrate.

Surface nanostructure-induced innermost ion structuring plays a key role in controlling cation–anion separation in ionic liquid double layers as well as enhancement of differential capacitance.