Themed collection 2025 PCCP HOT Articles

126 items - Showing page 1 of 2
Perspective

A hierarchical wavepacket propagation framework via ML-MCTDH for molecular reaction dynamics

A framework was developed for studying reaction dynamics via wavepacket propagation using ML-MCTDH. The core idea centers on the modes that combine several coordinates because the degrees of freedom are too numerous to be treated as a single mode.

Graphical abstract: A hierarchical wavepacket propagation framework via ML-MCTDH for molecular reaction dynamics
From the themed collection: 2025 PCCP HOT Articles
Perspective

Magneto-chemistry of catalysts for liquid hydrogen production and storage

A body of accumulated knowledge on the magneto-chemistry of catalysts for the hydrogen ortho–para conversion is reviewed in order to bridge the gap between theoretical work, laboratory experiments and current industrial needs.

Graphical abstract: Magneto-chemistry of catalysts for liquid hydrogen production and storage
From the themed collection: 2025 PCCP HOT Articles
Open Access Perspective

X-ray spectroscopy meets native mass spectrometry: probing gas-phase protein complexes

Gas-phase activation and dissociation studies of biomolecules, proteins and their non-covalent complexes using X-rays hold great promise for revealing new insights into the structure and function of biological samples.

Graphical abstract: X-ray spectroscopy meets native mass spectrometry: probing gas-phase protein complexes
From the themed collection: 2025 PCCP HOT Articles
Perspective

Describing dynamic electron correlation beyond a large active space

The pursuit of quantitatively accurate electron correlation calculations for realistic large strongly correlated systems presents significant theoretical and computational challenges.

Graphical abstract: Describing dynamic electron correlation beyond a large active space
From the themed collection: 2025 PCCP HOT Articles
Review Article

Linking molecules to metal surfaces with covalent bonds

Covalent linkage between organic species and metal electrodes is appealing for constructing robust and highly-conducting molecular junctions.

Graphical abstract: Linking molecules to metal surfaces with covalent bonds
From the themed collection: 2025 PCCP HOT Articles
Open Access Communication

Nuclear electric quadrupole moment of 45Sc: reconfirmation and extension to diatomic ScN

The nuclear electric quadrupole moment (NEQM) eQ of 45Sc is redetermined as −223(3) mb at CCSD-T level using a data set of the diatomic molecules ScF, ScCl, ScBr and ScN.

Graphical abstract: Nuclear electric quadrupole moment of 45Sc: reconfirmation and extension to diatomic ScN
From the themed collection: 2025 PCCP HOT Articles
Open Access Communication

Substituent effects in a six-state molecular switch

This paper describes a series of four indolinooxazolidine molecular switches capable of accessing multiple distinct states by separately addressing photo- and stereo-isomerism.

Graphical abstract: Substituent effects in a six-state molecular switch
From the themed collection: 2025 PCCP HOT Articles
Open Access Communication

Intrinsic visible emission of amyloid-β oligomers: a potential tool for early alzheimer's diagnosis

Aβ oligomers play a key role in Alzheimer’s. Aβ40 autofluorescence, with tyrosine quenching and visible aggregation-induced emission (AIE), correlates with aggregation and may serve as a label-free indicator of early oligomerisation.

Graphical abstract: Intrinsic visible emission of amyloid-β oligomers: a potential tool for early alzheimer's diagnosis
From the themed collection: 2025 PCCP HOT Articles
Open Access Communication

Photoswitchable, metal-free parahydrogen-induced polarization enabled by a phosphorus biradicaloid

We show that photoswitching of an organic biradicaloid into its inactive housane form allows for light-controlled spin hyperpolarization in the metal-free activation of parahydrogen.

Graphical abstract: Photoswitchable, metal-free parahydrogen-induced polarization enabled by a phosphorus biradicaloid
From the themed collection: 2025 PCCP HOT Articles
Open Access Communication

Incoherent tunneling surface diffusion

In this work, incoherent tunneling surface diffusion is analyzed by means of the stochastic wave function (SWF) method within the Lindblad formalism for the H and D diffusion on Pt(111) surface.

Graphical abstract: Incoherent tunneling surface diffusion
From the themed collection: 2025 PCCP HOT Articles
Communication

Oxidation reduces spin-orbital coupling to achieve robust fluorescence emission in halogen-substituted dithieno[3,2-b:2′,3′-d]thiophene

Halogen-substituted dithieno[3,2-b:2′,3′-d]thiophene undergoes oxidation to achieve robust emission in solution and the solid state.

Graphical abstract: Oxidation reduces spin-orbital coupling to achieve robust fluorescence emission in halogen-substituted dithieno[3,2-b:2′,3′-d]thiophene
From the themed collection: 2025 PCCP HOT Articles
Communication

Probing the atomic arrangement of honeycomb layered oxides via optimum bright-field scanning transmission electron microscopy (OBF-STEM)

Low-dose OBF-STEM enables the characterisation of local atomic structures in electron-beam-sensitive honeycomb-layered oxide materials, advancing the capabilities of observation techniques for investigating emergent physicochemical phenomena.

Graphical abstract: Probing the atomic arrangement of honeycomb layered oxides via optimum bright-field scanning transmission electron microscopy (OBF-STEM)
From the themed collection: 2025 PCCP HOT Articles
Communication

Machine learning of the architecture–property relationship in graft polymers

Machine learning predicts the architectutre-property relationships of graft polymers which are promising in energy and biomedical applications.

Graphical abstract: Machine learning of the architecture–property relationship in graft polymers
From the themed collection: 2025 PCCP HOT Articles
Open Access Communication

OH-stretching dynamics in trimethylamine monohydrate: what can we learn from three different direct absorption spectra?

The anharmonic resonances of strongly hydrogen-bonded water are systematically tuned by thermal excitation and matrix isolation.

Graphical abstract: OH-stretching dynamics in trimethylamine monohydrate: what can we learn from three different direct absorption spectra?
From the themed collection: 2025 PCCP HOT Articles
Communication

Conformational effects in the identification and quantification of ketohydroperoxides in the oxidation of n-pentane

Using synchrotron-based VUV spectroscopy and theoretical quantum calculations, this work identifies distinct conformers in ketohydroperoxides and their impact on dissociative ionization, advancing molecular-level insights into oxidation processes.

Graphical abstract: Conformational effects in the identification and quantification of ketohydroperoxides in the oxidation of n-pentane
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Feasibility of the reaction between (R)-3-hydroxybutyrate & hydroxyl radicals

Energetic particles and secondary radiation encountered by astronauts during space flight result in the formation of a range of reactive oxygen species, including hydroxyl radicals (HO˙), which can lead to premature cell death.

Graphical abstract: Feasibility of the reaction between (R)-3-hydroxybutyrate & hydroxyl radicals
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Ultrafast nonradiative decay from higher-lying excited states in azulene-dimers

Transient absorption spectroscopy of azulene dimers with various bridge structures revealed that the anti-Kasha emission of azulene is highly sensitive to electronic interactions between chromophores.

Graphical abstract: Ultrafast nonradiative decay from higher-lying excited states in azulene-dimers
From the themed collection: 2025 PCCP HOT Articles
Paper

The puzzle of high lifetime and low stabilization of HO3˙: rationalization and prediction

A crucial puzzle in atmospheric chemistry is the long lifetime of HO3˙ despite its low stabilization energy. Our calculations suggest that the solution to this puzzle is linked to the non-RRKM effect due to cistrans isomerization.

Graphical abstract: The puzzle of high lifetime and low stabilization of HO3˙: rationalization and prediction
From the themed collection: 2025 PCCP HOT Articles
Paper

Light-induced electron spin qubit coherences in the purple bacteria reaction center protein

This study reveals how local environments and isotopic substitution impact spin coherence in photosynthetic reaction centers, offering insights for optimizing quantum coherence in quantum sensing applications.

Graphical abstract: Light-induced electron spin qubit coherences in the purple bacteria reaction center protein
From the themed collection: 2025 PCCP HOT Articles
Paper

Electron stopping power of α-particles in silicon regulated by ultrashort pulse lasers

Our findings show how laser pulses can influence electron stopping power and the degree to which this stopping power can be controlled by the laser pulses.

Graphical abstract: Electron stopping power of α-particles in silicon regulated by ultrashort pulse lasers
From the themed collection: 2025 PCCP HOT Articles
Paper

Investigation of the structure–performance correlation in Y-series electron acceptors with different phenyl alkyl inner side chains toward high-efficiency organic solar cells

To investigate the structure–performance correlation in Y-series NFAs, Y6-PhC4/Y6-PhC6/Y6-PhC8 were synthesized by modifying the phenyl-alkyl inner side-chain length. D18:Y6-PhC6-based OSCs deliver the lowest trap density and best PCE of 17.12%.

Graphical abstract: Investigation of the structure–performance correlation in Y-series electron acceptors with different phenyl alkyl inner side chains toward high-efficiency organic solar cells
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

The euroSAMPL1 pKa blind prediction and reproducible research data management challenge

The euroSAMPL1 pKa prediction challenge combined performance measurements of computational methods with peer-evaluated adherence to research data management FAIR principles.

Graphical abstract: The euroSAMPL1 pKa blind prediction and reproducible research data management challenge
From the themed collection: 2025 PCCP HOT Articles
Paper

Surface state activation driving charge separation via Z-scheme Fe2O3/CuO heterojunctions for photocatalytic H2 evolution

Surface state activation drives charge separation via a Z-scheme Fe2O3/CuO heterojunction for photocatalytic H2 evolution.

Graphical abstract: Surface state activation driving charge separation via Z-scheme Fe2O3/CuO heterojunctions for photocatalytic H2 evolution
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Kinetics of the reaction of CF3CHO with OH between 204 K and 361 K

The temperature dependence of the trifluoroacetaldehyde + OH reaction was examined using PLP–PLIF and RR methods coupled with FTIR measurements for precise reactant concentration determination.

Graphical abstract: Kinetics of the reaction of CF3CHO with OH between 204 K and 361 K
From the themed collection: 2025 PCCP HOT Articles
Paper

Mind the gaps: what the STGABS27 set can teach about second-order excited state methods, solvent models, and charge transfer

Charge-transfer (CT) states are ubiquitous in modern organic electronics, yet their accurate theoretical description poses a challenge for common excited state methods – even for correlated wave-function theory with state-of-the-art solvent models.

Graphical abstract: Mind the gaps: what the STGABS27 set can teach about second-order excited state methods, solvent models, and charge transfer
From the themed collection: 2025 PCCP HOT Articles
Paper

Structures and energetics of protonated bipyridine–cucurbituril complex isomers in the gas phase

We investigated the gas-phase isomerism and stability of host–guest complexes formed between cucurbiturils and protonated bipyridine regioisomers, focusing on how molecular geometry and charge distribution influence the complex formation.

Graphical abstract: Structures and energetics of protonated bipyridine–cucurbituril complex isomers in the gas phase
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: a case for novel density functionals beyond the zero-sum game

Novel functionals based on the exact-exchange energy density enable analysis of hyperfine shifts in the paramagnetic NMR of a challenging Fe(V) compound.

Graphical abstract: First-principles paramagnetic NMR of a challenging Fe(v) bis(imido) complex: a case for novel density functionals beyond the zero-sum game
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Size-dependent effect of nano-confinement of water in an ionic liquid matrix at low temperature

Ionic solutes reshape supercooled water structure and require large enough nanosegregated domains to preserve hydrogen-bond order.

Graphical abstract: Size-dependent effect of nano-confinement of water in an ionic liquid matrix at low temperature
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Reactivity of polonium towards quartz surfaces

Single-atom gas–solid thermochromatography shows that polonium binds more strongly to highly hydroxylated quartz surfaces, resulting in a higher adsorption enthalpy than on less hydroxylated quartz surfaces.

Graphical abstract: Reactivity of polonium towards quartz surfaces
From the themed collection: 2025 PCCP HOT Articles
Paper

Resonance charge exchange and collision integrals for O(3P)–O+(4S) and O(1D)–O+(4S) interactions

Oxygen atom (O) collision with oxygen ions (O+) plays a crucial role in air plasma systems.

Graphical abstract: Resonance charge exchange and collision integrals for O(3P)–O+(4S) and O(1D)–O+(4S) interactions
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

MAR_CCT: Marburg program for modelling charge carrier transport

A software packet for simulating charge carrier transport in solid electrolytes on the basis of Nernst–Planck Poisson equations is presented. Some focus is on concentration depth profiles in ion exchange processes.

Graphical abstract: MAR_CCT: Marburg program for modelling charge carrier transport
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Volatility, thermodynamic properties and dispersion interactions of sulfur-containing tricyclic molecular materials

Popular dispersion-corrected DFT functionals retain their fair computational accuracy also for modeling the cohesion and thermodynamic properties of crystalline sulphur-based heterocyclic materials that act as precursors for organic semi-conductors.

Graphical abstract: Volatility, thermodynamic properties and dispersion interactions of sulfur-containing tricyclic molecular materials
From the themed collection: 2025 PCCP HOT Articles
Paper

Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion

The spectroscopy and dynamics of two modified GFP-chromophore anions are studied at cryogenic temperature, revealing both different decays and vibrational fingerprints in S1.

Graphical abstract: Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion
From the themed collection: 2025 PCCP HOT Articles
Paper

Theoretical study of large-scale graphene on the Cu(111) surface using machine learning potential

Average formation energy and adsorption energy show linear relationships with n−1/2 for graphene nanosheets.

Graphical abstract: Theoretical study of large-scale graphene on the Cu(111) surface using machine learning potential
From the themed collection: 2025 PCCP HOT Articles
Paper

Effect of methane concentration on the formation pathways of methane hydrate near hexagonal ice surfaces

The methane hydrate nucleation mechanism mitigated by methane in the aqueous phase.

Graphical abstract: Effect of methane concentration on the formation pathways of methane hydrate near hexagonal ice surfaces
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Rotational, vibrational, conformational and diastereomeric dimer cooling of aminoalcohols in soft supersonic expansions and the monohydrate of dimethylaminoethanol

Non-equilibrium thermal excitation of different degrees of freedom in hydrogen-bonded systems is explored using vibrational gas phase spectroscopy for the benefit of future computational modelling.

Graphical abstract: Rotational, vibrational, conformational and diastereomeric dimer cooling of aminoalcohols in soft supersonic expansions and the monohydrate of dimethylaminoethanol
From the themed collection: 2025 PCCP HOT Articles
Paper

Tracking electron motion driving the Suzuki–Miyaura cross-coupling reaction

The electron motion driving the transmetalation process of the Suzuki–Miyaura cross-coupling reaction is elucidated based on the reactive orbital energy theory (ROET).

Graphical abstract: Tracking electron motion driving the Suzuki–Miyaura cross-coupling reaction
From the themed collection: 2025 PCCP HOT Articles
Paper

Contact angle determination as a function of solid–liquid molecular characteristics via the Kirkwood–Buff route

Contact angle θ as a function of liquid density ρL, surface tension γ (both in Lennard-Jones units (LJ)), and a dimensionless parameter Λ, function of liquid and solid molecular characteristics (such as LJ energies and molecular diameters).

Graphical abstract: Contact angle determination as a function of solid–liquid molecular characteristics via the Kirkwood–Buff route
From the themed collection: 2025 PCCP HOT Articles
Paper

Revisiting the bonding nature of pyramidane: an analogue of the CO molecule

This work provides new insights into the bonding nature of C(C4H4), where the C4H4 unit acts as a two-dimensional O superatom with four π-electrons, enabling interaction with the apical carbon atom via a super triple bond.

Graphical abstract: Revisiting the bonding nature of pyramidane: an analogue of the CO molecule
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Revisiting the band gap problem in bulk Co3O4 and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy

In this work, a systematic computational investigation of the optical band gap (BG) problem of Co3O4 is carried out on the basis of the embedded cluster approach in combination with a series of particle/hole and wavefunction-based approaches.

Graphical abstract: Revisiting the band gap problem in bulk Co3O4 and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

A coarse-grained simulation toolkit for metal–organic framework synthesis

To gain a better understanding of the processes with which metal–organic frameworks (MOFs) self-assemble, we construct a coarse-grained simulation toolkit to model the growth of a wide variety of MOF structure types.

Graphical abstract: A coarse-grained simulation toolkit for metal–organic framework synthesis
From the themed collection: 2025 PCCP HOT Articles
Paper

Harnessing electrochemical CO2 reduction and assisted water electrolysis via constrained thermodynamic modeling

Electrochemical CO2 reduction reaction (CO2RR) and assisted water electrolysis (AWE) using organic compounds offer promising pathways for sustainable energy conversion.

Graphical abstract: Harnessing electrochemical CO2 reduction and assisted water electrolysis via constrained thermodynamic modeling
From the themed collection: 2025 PCCP HOT Articles
Paper

The influence of strain on the properties of the FAPbI3 photoactive phase

Here the optoelectronic, defect, and mechanical properties of strain-induced α-FAPbI3 are investigated.

Graphical abstract: The influence of strain on the properties of the FAPbI3 photoactive phase
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Excited state dipole moments from ΔSCF: a benchmark

The magnitude and direction of excited state dipole moments are benchmarked with TDDFT and ΔSCF methods, including cases of double excitations and charge transfer transitions.

Graphical abstract: Excited state dipole moments from ΔSCF: a benchmark
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Computing L- and M-edge spectra using the DFT/CIS method with spin–orbit coupling

DFT/CIS with spin–orbit coupling predicts L- and M-edge spectra at TD-DFT cost, without large ad hoc shifts.

Graphical abstract: Computing L- and M-edge spectra using the DFT/CIS method with spin–orbit coupling
From the themed collection: 2025 PCCP HOT Articles
Paper

Computational efficiency meets spectroscopic accuracy: an unsupervised workflow for equilibrium geometries and vibrational effects in gas-phase prebiotic molecules

Equilibrium molecular geometries are essential for understanding molecular systems, particularly in the gas phase, where intrinsic stereoelectronic effects can be disentangled from environmental influences.

Graphical abstract: Computational efficiency meets spectroscopic accuracy: an unsupervised workflow for equilibrium geometries and vibrational effects in gas-phase prebiotic molecules
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

Transient X-ray absorption spectroscopy at the sulfur K edge probes the ultrafast internal conversion and intersystem crossing of thiopyridone isomers in solution.

Graphical abstract: Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Excited state deactivation in phytochemical flavonoids: astragalin and kaempferol

Difference between excited state deactivation lifetimes of astragalin and kaempferol observed and explained by the systems’ relative access to a S1/S0 conical intersection following excited state intramolecular proton transfer.

Graphical abstract: Excited state deactivation in phytochemical flavonoids: astragalin and kaempferol
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Combining double-hybrid functionals with rSCAN yields solid-state 13C chemical shifts with sub-ppm accuracy

Monomer corrected rSCAN periodic calculations using double-hybrid mPW2PLYP with implicit solvation yields more accurate 13C chemical shifts than conventional hybrids.

Graphical abstract: Combining double-hybrid functionals with rSCAN yields solid-state 13C chemical shifts with sub-ppm accuracy
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Pyroelectric properties of Pb[Zr0.5Ti0.5]O3 studied with a hybrid density functional method

The primary and secondary pyroelectric coefficients of different ordered models of lead zirconate titanate Pb[Zr0.5Ti0.5]O3 (PZT) have been investigated at finite temperatures using density functional theory and self-consistent phonon calculations.

Graphical abstract: Pyroelectric properties of Pb[Zr0.5Ti0.5]O3 studied with a hybrid density functional method
From the themed collection: 2025 PCCP HOT Articles
Paper

Ultra-low lattice thermal conductivity and high thermoelectric performance in chiral phonon-protected heterostructures

This study proposes a strategy to achieve ultra-low lattice thermal conductivity in chiral-phonon protected heterostructures by tuning acoustics–optical coupling, suppressing thermal transport and boosting thermoelectric performance.

Graphical abstract: Ultra-low lattice thermal conductivity and high thermoelectric performance in chiral phonon-protected heterostructures
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Modelling the role of internal flexibility and inter-state couplings modulated by an explicit environment in the absorption spectrum of coelenteramide

Recently developed mixed quantum classical (MQC) approaches, combining MD with vibronic models, were employed to simulate the absorption spectroscopy in benzene solution of coelenteramide, the chromophore of different photoproteins.

Graphical abstract: Modelling the role of internal flexibility and inter-state couplings modulated by an explicit environment in the absorption spectrum of coelenteramide
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Excited-state methods based on state-averaged long-range CASSCF short-range DFT

This work introduces two state-averaged methods – SA-CAS-srDFT and CI-srDFT – for excited-state CAS-srDFT calculations. Benchmarking shows that the CI-srDFT approach yields more accurate and physically consistent results than its SA counterpart.

Graphical abstract: Excited-state methods based on state-averaged long-range CASSCF short-range DFT
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Predicting intersystem crossing rate constants of alkoxy-radical pairs with structure-based descriptors and machine learning

Peroxy radicals (RO2) are ubiquitous intermediates in many oxidation processes, especially in the atmospheric gas phase.

Graphical abstract: Predicting intersystem crossing rate constants of alkoxy-radical pairs with structure-based descriptors and machine learning
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Quantum-mechanical treatment of thermal effects on the structure and 13C NMR shielding of buckminsterfullerene C60

We investigate thermal effects on the structure and 13C nuclear magnetic resonance (NMR) shielding of buckminsterfullerene, C60, using a quantum-mechanical treatment of thermal rovibrational motion at the density functional theory (DFT) level.

Graphical abstract: Quantum-mechanical treatment of thermal effects on the structure and 13C NMR shielding of buckminsterfullerene C60
From the themed collection: 2025 PCCP HOT Articles
Paper

Heterogeneous microstructures and dynamics of the Li-ion electrolyte with a fluorinated additive solvent from molecular dynamics simulations

Electrolytes diluted with fluorinated solvents exhibit potential qualities for improved Li-ion battery performance.

Graphical abstract: Heterogeneous microstructures and dynamics of the Li-ion electrolyte with a fluorinated additive solvent from molecular dynamics simulations
From the themed collection: 2025 PCCP HOT Articles
Paper

A tailored high-nickel cobalt-free Na-doped LiNi0.9Mn0.06Al0.04O2 cathode for superior lithium storage

To meet the growing demands of the electric vehicle market, it is urgent to search for high-nickel cobalt-free layered cathodes for lithium-ion batteries (LIBs) to boost electrochemical energy storage.

Graphical abstract: A tailored high-nickel cobalt-free Na-doped LiNi0.9Mn0.06Al0.04O2 cathode for superior lithium storage
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

High resolution infrared spectroscopy of monodeutero-oxirane (c-C2H3DO) and analysis of two fundamentals between 820 and 950 cm−1

First analysis of high resolution rotation–vibration spectra of monodeutero-oxirane in the infrared THz region and extended analysis of the vibrational ground state. This is important for astrophysical observations and fundamental studies of parity violation in isotopically chiral molecules.

Graphical abstract: High resolution infrared spectroscopy of monodeutero-oxirane (c-C2H3DO) and analysis of two fundamentals between 820 and 950 cm−1
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

High-throughput screening and DFT characterization of bimetallic alloy catalysts for the nitrogen reduction reaction

Machine learning is used to screen bimetallic surface alloys, while electronic structure insights enable the design of electrocatalysts with improved activity and selectivity for nitrogen reduction reaction.

Graphical abstract: High-throughput screening and DFT characterization of bimetallic alloy catalysts for the nitrogen reduction reaction
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Treatment of spin–orbit coupling with internally contracted multireference coupled cluster theory

We present the formalism for computing state-interaction matrix elements within the multistate extension of internally contracted multireference coupled-cluster theory.

Graphical abstract: Treatment of spin–orbit coupling with internally contracted multireference coupled cluster theory
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Molecular dynamics simulations reveal a strong binding capacity of colossolactone H to the EGFR inactive conformation

The major side effects of in-use drugs, such as gefitinib, erlotinib and osimetinib, have led to inherent limitations and considerable concerns regarding the use of tyrosine kinase inhibitors (TKIs) in cancer treatment.

Graphical abstract: Molecular dynamics simulations reveal a strong binding capacity of colossolactone H to the EGFR inactive conformation
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Unusually high spin–orbit coupling in the methionine singlet–triplet transition and the role of magnetic perturbations in amino acids

To emphasize the importance of SOC effects in protein photochemistry, the forbidden triplet–singlet transitions in some amino acids were studied.

Graphical abstract: Unusually high spin–orbit coupling in the methionine singlet–triplet transition and the role of magnetic perturbations in amino acids
From the themed collection: 2025 PCCP HOT Articles
Open Access Paper

Characterisation of the polarisation transfer to fluorinated pyridines in SABRE

Comprehensive analysis of spin dynamics of the SABRE process in fluorinated pyridines provides detailed understanding of the underlying spin order transfer mechanisms.

Graphical abstract: Characterisation of the polarisation transfer to fluorinated pyridines in SABRE
From the themed collection: 2025 PCCP HOT Articles
Paper

Structures and terahertz dynamics of an imidazolium-based ionic liquid on a gold electrode studied using surface-enhanced Raman scattering

Advanced surface-enhanced Raman spectroscopy revealed fluctuations and restructuring of the interfacial layering of ionic liquids on an Au surface.

Graphical abstract: Structures and terahertz dynamics of an imidazolium-based ionic liquid on a gold electrode studied using surface-enhanced Raman scattering
From the themed collection: 2025 PCCP HOT Articles
Paper

A facile and eco-efficient additive strategy enables high-performance aqueous zinc-ion batteries

In this work, a facile and eco-efficient strategy that adopted an optimized electrolyte additive for AZIBs was successfully explored. The Zn||MnO2 full cell exhibits a high discharge plateau and excellent cycling stability.

Graphical abstract: A facile and eco-efficient additive strategy enables high-performance aqueous zinc-ion batteries
From the themed collection: 2025 PCCP HOT Articles
Paper

Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kinetics

By analyzing spin symmetry breaking in SCF and κ-OOMP2 orbitals, we categorized the extent of electron correlation and addressed large discrepancies in RDB7 dataset. We highly recommend orbital stability analysis for DFT studies in chemical kinetics.

Graphical abstract: Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kinetics
From the themed collection: 2025 PCCP HOT Articles
Paper

Sodium and potassium mixed effect on thermal conductivity in a borosilicate glass

To investigate the combined effects of sodium and potassium on thermal conductivity, a series of borosilicate glasses with precise compositions (65.0SiO2·5.0B2O3 (17.6 − x)Na2xK2O·7.5CaO·4.9MgO) was synthesized, where R = [K2O]/([Na2O] + [K2O]).

Graphical abstract: Sodium and potassium mixed effect on thermal conductivity in a borosilicate glass
From the themed collection: 2025 PCCP HOT Articles
Paper

VaporFit: an open-source software for accurate atmospheric correction of FTIR spectra

This paper introduces VaporFit, an open-source software for automated atmospheric interference correction in Fourier-transform infrared (FTIR) spectroscopy, based on a refined correction algorithm.

Graphical abstract: VaporFit: an open-source software for accurate atmospheric correction of FTIR spectra
From the themed collection: 2025 PCCP HOT Articles
Paper

Dynamical insights into denitrogenation of 1-pyrazoline: exploring pathways via transition states and a second-order saddle

Post-second-order saddle (SOS) dynamics reveal alternative stereoselective pathways in 1-pyrazoline denitrogenation.

Graphical abstract: Dynamical insights into denitrogenation of 1-pyrazoline: exploring pathways via transition states and a second-order saddle
From the themed collection: 2025 PCCP HOT Articles
Paper

Exploring the trans effect of the NH3 ligand in platinum halide complexes Pt(NH3)ClX2 (X = Cl, Br, I) using cryogenic photoelectron spectroscopy and quantum chemical calculations

A molecular level understanding of the widely accepted ‘trans effect’ proposed nearly 100 years ago.

Graphical abstract: Exploring the trans effect of the NH3 ligand in platinum halide complexes Pt(NH3)ClX2− (X = Cl, Br, I) using cryogenic photoelectron spectroscopy and quantum chemical calculations
From the themed collection: 2025 PCCP HOT Articles
126 items - Showing page 1 of 2

About this collection

Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all of the 2025 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!

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