Themed collection PCCP 2023 Emerging Investigators
Breaking the Brownian barrier: models and manifestations of molecular diffusion in complex fluids
Molecular diffusion in complex fluids strongly violates laws of Brownian motion. This perspective provides an overview of modelling dynamics beyond the Brownian regime using non-Gaussian and non-Markovian behaviour.
Phys. Chem. Chem. Phys., 2024,26, 29227-29250
https://doi.org/10.1039/D4CP01813C
The role of density functional theory in decoding the complexities of hydrogen embrittlement in steels
Introduction of hydrogen to materials, and the steps leading to hydrogen embrittlement.
Phys. Chem. Chem. Phys., 2024,26, 26222-26237
https://doi.org/10.1039/D4CP02233E
Metallofullerenes as potential candidates for the explanation of astrophysical phenomena
Metallofullerenes, either endo- or exo-hedral, could be potential candidates to explain several astrophysical phenomena, including unidentified infrared emission bands and diffuse interstellar bands.
Phys. Chem. Chem. Phys., 2024,26, 13622-13633
https://doi.org/10.1039/D4CP00146J
Recent progress in energy-saving electrocatalytic hydrogen production via regulating the anodic oxidation reaction
This review focuses on the recent progress in energy-saving electrocatalytic hydrogen production via coupling the HER with the thermodynamically favorable anodic oxidation reactions.
Phys. Chem. Chem. Phys., 2024,26, 19606-19624
https://doi.org/10.1039/D4CP01680G
Cellulose, cellulose derivatives and cellulose composites in sustainable corrosion protection: challenges and opportunities
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.
Phys. Chem. Chem. Phys., 2024,26, 11217-11242
https://doi.org/10.1039/D3CP06057H
Influence of 1-methyl-3-octylimidazolium chloride on MIL-53(Al) crystallinity and particle size
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).
Phys. Chem. Chem. Phys., 2024,26, 27861-27866
https://doi.org/10.1039/D4CP02981J
Effect of hydrostatic pressure on the supramolecular assembly of surfactant-cyclodextrin inclusion complexes
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.
Phys. Chem. Chem. Phys., 2024,26, 24246-24249
https://doi.org/10.1039/D4CP02043J
Single-molecule tip-enhanced Raman spectroscopy of C60 on the Si(111)-(7 × 7) surface
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.
Phys. Chem. Chem. Phys., 2024,26, 21325-21331
https://doi.org/10.1039/D4CP01803F
Magnetic structure and properties of the honeycomb antiferromagnet [Na(OH2)3]Mn(NCS)3
[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.
Phys. Chem. Chem. Phys., 2024,26, 15844-15849
https://doi.org/10.1039/D4CP01265H
Recombination resistance identification through current–voltage curve reconstruction in perovskite solar cells
Coupled recombination and transport/extraction resistances in equivalent circuits of perovskite solar cells can obscure key photovoltaic processes in impedance spectroscopy. j–V curve reconstruction serves as a tool for identifying recombination resistance.
Phys. Chem. Chem. Phys., 2024,26, 29904-29912
https://doi.org/10.1039/D4CP04143G
Investigating the properties of fatty acid-based ionic liquids: advancement in AMOEBA force field
Developing fragment-based force field for large molecules ensures parameters transferability to investigate various systems.
Phys. Chem. Chem. Phys., 2024,26, 29502-29511
https://doi.org/10.1039/D4CP01809E
Finite-field Cholesky decomposed coupled-cluster techniques (ff-CD-CC): theory and application to pressure broadening of Mg by a He atmosphere and a strong magnetic field
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.
Phys. Chem. Chem. Phys., 2024,26, 28828-28848
https://doi.org/10.1039/D4CP03103B
Quantum effects in CH activation with [Cu2O2]2+ complexes
Examining the importance of tunneling in the oxo-insertion and radical recombination mechanisms of CH hydroxylation with dicopper-dioxo complexes.
Phys. Chem. Chem. Phys., 2024,26, 28819-28827
https://doi.org/10.1039/D4CP02929A
Reinvestigation of the ν3–ν6 Coriolis interaction in trifluoroiodomethane
An updated fit to the interacting levels ν3 and ν6 of CF3I has been evaluated in this work.
Phys. Chem. Chem. Phys., 2024,26, 27902-27911
https://doi.org/10.1039/D4CP02640C
Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis
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.
Phys. Chem. Chem. Phys., 2025, Advance Article
https://doi.org/10.1039/D4CP04028G
Investigation of excited states of BODIPY derivatives and non-orthogonal dimers from the perspective of singlet fission
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.
Phys. Chem. Chem. Phys., 2024,26, 26398-26408
https://doi.org/10.1039/D4CP02656J
Multiscale topological analysis of kinetoplast DNA via high-resolution AFM
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.
Phys. Chem. Chem. Phys., 2024,26, 25798-25807
https://doi.org/10.1039/D4CP01795A
Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR
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.
Phys. Chem. Chem. Phys., 2024,26, 25780-25787
https://doi.org/10.1039/D4CP01721H
Targeted synthesis of gold nanorods and characterization of their tailored surface properties using optical and X-ray spectroscopy
In recent years, nanophotonics have had a transformative impact on harnessing energy, directing chemical reactions, and enabling novel molecular dynamics for thermodynamically intensive applications.
Phys. Chem. Chem. Phys., 2024,26, 25581-25589
https://doi.org/10.1039/D4CP01993H
Probing the structure and dynamics of the heterocyclic PAH xanthene and its water complexes with infrared and microwave spectroscopy
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.
Phys. Chem. Chem. Phys., 2024,26, 25341-25351
https://doi.org/10.1039/D4CP03030C
First principles modeling of composites involving TiO2 clusters supported on M2C MXenes
Understanding the formation of (TiO2)5/M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) composites: Effect of MXene composition.
Phys. Chem. Chem. Phys., 2024,26, 25319-25328
https://doi.org/10.1039/D4CP01757A
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects
The topology of multidimensional potential energy surfaces defines the bimolecular collision outcomes of open–shell radicals with molecular partners.
Phys. Chem. Chem. Phys., 2024,26, 24849-24860
https://doi.org/10.1039/D4CP02254H
Prediction of ultraviolet optical materials in the K2O–B2O3 system
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.
Phys. Chem. Chem. Phys., 2024,26, 24954-24962
https://doi.org/10.1039/D4CP02424A
Porphyrins on acid: kinetics of the photoinduced-protonation of tetrakis(4-carboxyphenyl)-porphyrin
Partial protonation of free-base porphyrins impacts their excited states, with implications for photocatalysis, studied via steady-state and nanosecond spectroscopy.
Phys. Chem. Chem. Phys., 2024,26, 24524-24532
https://doi.org/10.1039/D4CP02542C
Achieving 9% EQE in light-emitting electrochemical cells via a TADF-sensitized fluorescence strategy
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.
Phys. Chem. Chem. Phys., 2024,26, 24498-24505
https://doi.org/10.1039/D4CP02801E
2500 vibronic eigenstates of the NO3 radical
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.
Phys. Chem. Chem. Phys., 2024,26, 24506-24523
https://doi.org/10.1039/D4CP02653E
Ab initio treatment of molecular Coster–Kronig decay using complex-scaled equation-of-motion coupled-cluster theory
Coster–Kronig decay accounts for more than 95% of the total decay width of L1-shell vacancies in argon and hydrogen sulfide.
Phys. Chem. Chem. Phys., 2024,26, 23846-23855
https://doi.org/10.1039/D4CP02085E
Exploring the characteristic “plug-in” configuration of an adsorbed starburst molecule
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.
Phys. Chem. Chem. Phys., 2024,26, 24151-24156
https://doi.org/10.1039/D4CP01791A
Machine-learning to predict anharmonic frequencies: a study of models and transferability
A machine learning algorithm predicts vibrational frequencies that are much closer to VSCF-calculated anharmonic frequencies compared to the harmonic approximation.
Phys. Chem. Chem. Phys., 2024,26, 23495-23502
https://doi.org/10.1039/D4CP01789G
Cooperative aggregation of gold nanoparticles on phospholipid vesicles is electrostatically driven
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.
Phys. Chem. Chem. Phys., 2024,26, 23103-23115
https://doi.org/10.1039/D4CP02060J
Selective conversion of methane to methanol facilitated by molecular metal–methoxy complexes via a self-correcting chemical cycle
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.
Phys. Chem. Chem. Phys., 2024,26, 23136-23143
https://doi.org/10.1039/D4CP02189D
Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites
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.
Phys. Chem. Chem. Phys., 2024,26, 22359-22370
https://doi.org/10.1039/D4CP01792G
Transferable machine learning interatomic potential for carbon hydrogen systems
In this study, we developed a machine learning interatomic potential based on artificial neural networks (ANN) to model carbon–hydrogen (C–H) systems.
Phys. Chem. Chem. Phys., 2024,26, 22346-22358
https://doi.org/10.1039/D4CP02300E
Temperature-dependent structural dynamics in covalent organic frameworks observed by cryogenic infrared spectroscopy
Understanding the structural dynamics of covalent organic frameworks (COFs) in response to external temperature change is necessary for these materials' application at cryogenic temperatures.
Phys. Chem. Chem. Phys., 2024,26, 22252-22260
https://doi.org/10.1039/D4CP02338B
Active sparse Bayesian committee machine potential for isothermal–isobaric molecular dynamics simulations
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.
Phys. Chem. Chem. Phys., 2024,26, 22073-22082
https://doi.org/10.1039/D4CP01801J
Exploring the influence of (n − 1)d subvalence correlation and of spin–orbit coupling on chalcogen bonding
Subvalence d correlation (and for Te, second order spin–orbit coupling) contribute appreciably to (heavy) chalcogen bonding interaction energies.
Phys. Chem. Chem. Phys., 2025, Advance Article
https://doi.org/10.1039/D4CP01877J
Enhancing simulation feasibility for multi-layer 2D MoS2 RRAM devices: reliability performance learnings from a passive network model
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.
Phys. Chem. Chem. Phys., 2024,26, 20962-20970
https://doi.org/10.1039/D4CP02669A
Sub-picosecond photodynamics of small neutral copper oxide clusters
The excited state lifetimes of small neutral copper oxide clusters decrease with oxidation on the sub-picosecond timescale.
Phys. Chem. Chem. Phys., 2024,26, 20937-20946
https://doi.org/10.1039/D4CP01544D
Modulation of the conformational landscape of the PDZ3 domain by perturbation on a distal non-canonical α3 helix: decoding the microscopic mechanism of allostery in the PDZ3 domain
Elucidating allosteric signal transduction in the PDZ3 domain: the pivotal role of the distal α3 helix in modulating conformational landscape and ligand binding affinity.
Phys. Chem. Chem. Phys., 2024,26, 21249-21259
https://doi.org/10.1039/D4CP01806K
Specific interaction between the DSPHTELP peptide and various functional groups
The specific interaction of an 8-mer peptide from the coat protein (pVIII) of the DSPH M13 bacteriophage was investigated.
Phys. Chem. Chem. Phys., 2024,26, 20760-20769
https://doi.org/10.1039/D4CP01739K
Adsorption-driven reverse osmosis separation of ethanol/water using zeolite nanosheets
This study demonstrates the great potential of zeolite nanosheets as reverse osmosis membranes in extracting nearly anhydrous ethanol from its aqueous solution.
Phys. Chem. Chem. Phys., 2024,26, 19854-19862
https://doi.org/10.1039/D4CP01830C
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices
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.
Phys. Chem. Chem. Phys., 2024,26, 19630-19645
https://doi.org/10.1039/D4CP01785D
Deciphering the shape selective conformational equilibrium of E- and Z-locked azobenzene–tetraethylammonium ion in regulating photo-switchable K+-ion channel blocking
Reversible blocking with a shape-shifting photo-switchable blocker.
Phys. Chem. Chem. Phys., 2024,26, 19161-19175
https://doi.org/10.1039/D4CP01604A
Conformational equilibria in acrolein–CO2: the crucial contribution of n → π* interactions unveiled by rotational spectroscopy
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.
Phys. Chem. Chem. Phys., 2024,26, 18865-18870
https://doi.org/10.1039/D4CP01650E
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles
Mesoporous silica plays an active role in improving the persistence luminescence properties of sub-5 nm ZnGa2O4:Cr3+ nanoparticles.
Phys. Chem. Chem. Phys., 2024,26, 17561-17568
https://doi.org/10.1039/D4CP01775G
A many-body energy decomposition analysis (MB-EDA) scheme based on a target state optimization self-consistent field (TSO-SCF) method
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.
Phys. Chem. Chem. Phys., 2024,26, 17549-17560
https://doi.org/10.1039/D4CP01259C
Conformational control of antimicrobial peptide amphiphilicity: consequences for boosting membrane interactions and antimicrobial effects of photocatalytic TiO2 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.
Phys. Chem. Chem. Phys., 2024,26, 16529-16539
https://doi.org/10.1039/D4CP01724B
Quantum chemical modeling of enantioselective sulfoxidation and epoxidation reactions by indole monooxygenase VpIndA1
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.
Phys. Chem. Chem. Phys., 2024,26, 16521-16528
https://doi.org/10.1039/D4CP00552J
COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons
A new dataset of peri-condensed polybenzenoids reveals discrepancies between xTB and DFT calculations and provides new insights into structure–property relationships.
Phys. Chem. Chem. Phys., 2024,26, 15344-15357
https://doi.org/10.1039/D4CP01027B
Surface phase diagrams from nested sampling
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.
Phys. Chem. Chem. Phys., 2024,26, 13862-13874
https://doi.org/10.1039/D4CP00050A
Interface design of SARS-CoV-2 symmetrical nsp7 dimer and machine learning-guided nsp7 sequence prediction reveals physicochemical properties and hotspots for nsp7 stability, adaptation, and therapeutic design
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.
Phys. Chem. Chem. Phys., 2024,26, 14046-14061
https://doi.org/10.1039/D4CP01014K
Bridging the gap: viable reaction pathways from tetrahedrane to benzyne
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).
Phys. Chem. Chem. Phys., 2024,26, 12510-12519
https://doi.org/10.1039/D3CP06199J
Deep Mind 21 functional does not extrapolate to transition metal chemistry
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.
Phys. Chem. Chem. Phys., 2024,26, 12289-12298
https://doi.org/10.1039/D4CP00878B
Harnessing halogen bond donors for enhanced nitrogen reduction: a case study on metal-free boron nitride single-atom catalysts
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.
Phys. Chem. Chem. Phys., 2024,26, 12495-12509
https://doi.org/10.1039/D4CP00076E
Kiwi peel waste as a recyclable adsorbent to remove textile dyes from water: Direct Blue 78 removal and recovery
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.
Phys. Chem. Chem. Phys., 2024,26, 9891-9905
https://doi.org/10.1039/D4CP00174E
Influence of surface nanostructure-induced innermost ion structuring on capacitance of carbon/ionic liquid double layers
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.
Phys. Chem. Chem. Phys., 2024,26, 5932-5946
https://doi.org/10.1039/D3CP05617A
About this collection
We are delighted to introduce the 2023 PCCP Emerging Investigators themed collection, which highlights the excellent research being carried out by early career researchers in physical chemistry, chemical physics, and biophysical chemistry.
Join us in celebrating their contributions!
New articles will be added to this collection as they are published.