Themed collection PCCP 2023 Emerging Investigators

Introduction of hydrogen to materials, and the steps leading to hydrogen embrittlement.

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

This review focuses on the recent progress in energy-saving electrocatalytic hydrogen production via coupling the HER with the thermodynamically favorable anodic oxidation reactions.

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.

We investigate the role of the ionic liquid 1-methyl-3-octylimidazolium chloride as a crystallization additive in the hydrothermal synthesis of MIL-53(Al).

Small-angle neutron scattering experiments reveal that hydrostatic pressure triggers structural reorganization in surfactant-cyclodextrin inclusion complexes, leading to significant rigidification of the supramolecular assemblies.

Tip-enhanced Raman spectroscopy (TERS) provides vibrational information on single C₆₀ molecules on a silicon surface, further enhancing its signal by the formation of a molecular-point-contact (MPC) with a plasmonic tip.

[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.

Developing fragment-based force field for large molecules ensures parameters transferability to investigate various systems.

For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs), highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are required.

Examining the importance of tunneling in the oxo-insertion and radical recombination mechanisms of CH hydroxylation with dicopper-dioxo complexes.

An updated fit to the interacting levels ν₃ and ν₆ of CF₃I has been evaluated in this work.

SCGVB calculations show that in noble gas hydride ions NgH⁺ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH⁺ and ArH⁺ exhibit covalent Ng⁺–H bonds, while NeH⁺ possesses a dative Ne → H⁺ bond.

We report state of the art electronic structure calculations RICC2 and XMCQDPT of BODIPY nonorthogonal dimers to understand the photophysical processes from intramolecular singlet fission (iSF) perspective.

High-resolution atomic force microscopy and customised, open-source image analysis on single kinetoplast DNA molecules reveals structural heterogeneity and complex catenation behaviour across several length scales.

FASTCAR is a tool allowing an easy exploration of the conformation degrees of freedom along molecular reaction paths, by the automatic pruning of conformers ensembles from CREST via RSMD and frequency evaluations, followed by full DFT optimisations.

In recent years, nanophotonics have had a transformative impact on harnessing energy, directing chemical reactions, and enabling novel molecular dynamics for thermodynamically intensive applications.

To aid the interstellar search for OPAHs and gain insights into their microsolvation, we investigated xanthene and its hydrated clusters with up to four water molecules using IR-UV ion dip and broadband rotational spectroscopy.

Understanding the formation of (TiO₂)₅/M₂C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) composites: Effect of MXene composition.

The topology of multidimensional potential energy surfaces defines the bimolecular collision outcomes of open–shell radicals with molecular partners.

A systematic theoretical study of the K₂O–B₂O₃ system revealed six borate structures as promising ultraviolet optical materials, highlighting their notable structural and property characteristics.

Partial protonation of free-base porphyrins impacts their excited states, with implications for photocatalysis, studied via steady-state and nanosecond spectroscopy.

By introducing a TSF strategy using DMAC-DPS as the sensitizer and 4CzPN-tBu as the emitter, a record-breaking 9% EQE for green TADF-LEC is achieved.

Using state-of-the art tensor network states and coupled neural network potentials, we computed more than 2500 vibronic eigenstates of NO₃ to high accuracy, thereby, shining light on so-far unexplored regions in the vibronic spectrum of NO₃.

Coster–Kronig decay accounts for more than 95% of the total decay width of L₁-shell vacancies in argon and hydrogen sulfide.

The adsorption of starburst molecules (C₅₇H₄₈N₄, SBM) deposited on Au(111) was investigated. SBM molecules selectively adsorb onto the face-centered cubic (fcc) regions of Au(111), forming quasi-one-dimensional chains with a plug-in configuration.

A machine learning algorithm predicts vibrational frequencies that are much closer to VSCF-calculated anharmonic frequencies compared to the harmonic approximation.

Negatively charged gold nanoparticles show strong cooperative aggregation on slightly negative phospholipid vesicles as ionic strength decreases, driven by electrostatic attraction between dissimilar objects with the same charge sign.

Metal methoxy molecular complexes are probed for the selective conversion of methane to methanol. Unlike the commonly used metal oxides, the proposed species exhibit higher activation barriers for methanol and prevent its oxidation with a side loop.

Estimating the catalytic activity of a complex material in the oxygen evolution reaction is associated with several pitfalls, which are summarized in the present work.

In this study, we developed a machine learning interatomic potential based on artificial neural networks (ANN) to model carbon–hydrogen (C–H) systems.

Understanding the structural dynamics of covalent organic frameworks (COFs) in response to external temperature change is necessary for these materials' application at cryogenic temperatures.

Introducing active sparse Bayesian committee machine potentials with virial kernels for enhanced pressure accuracy. This enables efficient on-the-fly training for accurate isobaric machine learning molecular dynamics simulations with reduced costs.

Subvalence d correlation (and for Te, second order spin–orbit coupling) contribute appreciably to (heavy) chalcogen bonding interaction energies.

This paper presents a novel simulator aimed at providing an intuitive, visual representation of the stochastic behaviors involved in the RS process of multi-layer 2D MoS₂ RRAM devices.

The excited state lifetimes of small neutral copper oxide clusters decrease with oxidation on the sub-picosecond timescale.

Elucidating allosteric signal transduction in the PDZ3 domain: the pivotal role of the distal α3 helix in modulating conformational landscape and ligand binding affinity.

The specific interaction of an 8-mer peptide from the coat protein (pVIII) of the DSPH M13 bacteriophage was investigated.

This study demonstrates the great potential of zeolite nanosheets as reverse osmosis membranes in extracting nearly anhydrous ethanol from its aqueous solution.

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.

Reversible blocking with a shape-shifting photo-switchable blocker.

Using Fourier-transform microwave spectroscopy complemented by theoretical analysis, this study delivers a comprehensive depiction of the physical origin of the ‘n → π* interaction’ between CO₂ and acrolein.

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

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.

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.