Themed collection 2025 PCCP HOT Articles

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.
Phys. Chem. Chem. Phys., 2025,27, 20397-20420
https://doi.org/10.1039/D5CP02270C
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.
Phys. Chem. Chem. Phys., 2025,27, 17130-17156
https://doi.org/10.1039/D5CP01260K

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.
Phys. Chem. Chem. Phys., 2025,27, 13234-13242
https://doi.org/10.1039/D5CP00604J
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.
Phys. Chem. Chem. Phys., 2025,27, 12622-12632
https://doi.org/10.1039/D5CP00998G
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.
Phys. Chem. Chem. Phys., 2025,27, 16717-16732
https://doi.org/10.1039/D5CP01977J

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.
Phys. Chem. Chem. Phys., 2025,27, 20453-20455
https://doi.org/10.1039/D5CP01943E

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.
Phys. Chem. Chem. Phys., 2025,27, 17178-17182
https://doi.org/10.1039/D5CP02098K

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.
Phys. Chem. Chem. Phys., 2025,27, 16733-16737
https://doi.org/10.1039/D5CP01547B

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.
Phys. Chem. Chem. Phys., 2025,27, 15835-15839
https://doi.org/10.1039/D5CP02024G

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.
Phys. Chem. Chem. Phys., 2025,27, 14739-14743
https://doi.org/10.1039/D5CP01104C
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.
Phys. Chem. Chem. Phys., 2025,27, 14733-14738
https://doi.org/10.1039/D5CP01121C
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.
Phys. Chem. Chem. Phys., 2025,27, 14729-14732
https://doi.org/10.1039/D5CP01190F
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.
Phys. Chem. Chem. Phys., 2025,27, 13243-13247
https://doi.org/10.1039/D5CP01334H

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.
Phys. Chem. Chem. Phys., 2025,27, 11487-11491
https://doi.org/10.1039/D5CP01424G
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.
Phys. Chem. Chem. Phys., 2025,27, 1241-1249
https://doi.org/10.1039/D4CP04184D

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.
Phys. Chem. Chem. Phys., 2025,27, 20484-20492
https://doi.org/10.1039/D5CP02665B

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.
Phys. Chem. Chem. Phys., 2025,27, 19677-19683
https://doi.org/10.1039/D5CP02571K
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 cis–trans isomerization.
Phys. Chem. Chem. Phys., 2025,27, 19684-19693
https://doi.org/10.1039/D5CP02134K
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.
Phys. Chem. Chem. Phys., 2025,27, 19651-19661
https://doi.org/10.1039/D4CP03971H
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.
Phys. Chem. Chem. Phys., 2025, Advance Article
https://doi.org/10.1039/D5CP03149D
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%.
Phys. Chem. Chem. Phys., 2025, Advance Article
https://doi.org/10.1039/D5CP02606G

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.
Phys. Chem. Chem. Phys., 2025,27, 18855-18869
https://doi.org/10.1039/D5CP01448D
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.
Phys. Chem. Chem. Phys., 2025,27, 18927-18934
https://doi.org/10.1039/D5CP02648B

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.
Phys. Chem. Chem. Phys., 2025,27, 18907-18916
https://doi.org/10.1039/D5CP02871J
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.
Phys. Chem. Chem. Phys., 2025,27, 18870-18886
https://doi.org/10.1039/D5CP02144H
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.
Phys. Chem. Chem. Phys., 2025,27, 18917-18926
https://doi.org/10.1039/D5CP02677F

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.
Phys. Chem. Chem. Phys., 2025,27, 18887-18900
https://doi.org/10.1039/D5CP02544C

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.
Phys. Chem. Chem. Phys., 2025,27, 18901-18906
https://doi.org/10.1039/D5CP02330K

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.
Phys. Chem. Chem. Phys., 2025, Advance Article
https://doi.org/10.1039/D5CP02381E
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.
Phys. Chem. Chem. Phys., 2025,27, 18141-18151
https://doi.org/10.1039/D5CP01234A

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.
Phys. Chem. Chem. Phys., 2025,27, 18128-18140
https://doi.org/10.1039/D5CP01926E

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.
Phys. Chem. Chem. Phys., 2025,27, 17730-17749
https://doi.org/10.1039/D5CP01485A
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.
Phys. Chem. Chem. Phys., 2025,27, 17686-17691
https://doi.org/10.1039/D5CP02407B
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.
Phys. Chem. Chem. Phys., 2025,27, 17717-17729
https://doi.org/10.1039/D5CP02042E
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.
Phys. Chem. Chem. Phys., 2025,27, 17704-17716
https://doi.org/10.1039/D5CP02466H

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.
Phys. Chem. Chem. Phys., 2025,27, 17692-17703
https://doi.org/10.1039/D5CP02019K
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).
Phys. Chem. Chem. Phys., 2025,27, 17261-17269
https://doi.org/10.1039/D5CP01959A
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).
Phys. Chem. Chem. Phys., 2025,27, 17254-17260
https://doi.org/10.1039/D5CP01486G
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.
Phys. Chem. Chem. Phys., 2025,27, 17245-17253
https://doi.org/10.1039/D5CP02142A

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.
Phys. Chem. Chem. Phys., 2025,27, 17225-17244
https://doi.org/10.1039/D5CP01735A

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.
Phys. Chem. Chem. Phys., 2025,27, 17183-17197
https://doi.org/10.1039/D5CP02121A
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.
Phys. Chem. Chem. Phys., 2025,27, 17198-17211
https://doi.org/10.1039/D5CP01408E
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.
Phys. Chem. Chem. Phys., 2025,27, 16783-16793
https://doi.org/10.1039/D5CP02025E

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.
Phys. Chem. Chem. Phys., 2025,27, 16354-16370
https://doi.org/10.1039/D5CP01695A

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.
Phys. Chem. Chem. Phys., 2025,27, 16336-16353
https://doi.org/10.1039/D5CP01656H
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.
Phys. Chem. Chem. Phys., 2025,27, 16383-16397
https://doi.org/10.1039/D5CP01611H

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.
Phys. Chem. Chem. Phys., 2025,27, 16371-16382
https://doi.org/10.1039/D5CP01456E

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.
Phys. Chem. Chem. Phys., 2025,27, 15895-15905
https://doi.org/10.1039/D5CP01895A

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.
Phys. Chem. Chem. Phys., 2025,27, 15906-15919
https://doi.org/10.1039/D5CP01111F

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.
Phys. Chem. Chem. Phys., 2025,27, 15920-15928
https://doi.org/10.1039/D5CP01655J
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.
Phys. Chem. Chem. Phys., 2025,27, 15929-15945
https://doi.org/10.1039/D5CP02035B

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.
Phys. Chem. Chem. Phys., 2025,27, 15946-15959
https://doi.org/10.1039/D5CP01696G

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.
Phys. Chem. Chem. Phys., 2025,27, 15331-15349
https://doi.org/10.1039/D5CP00881F

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.
Phys. Chem. Chem. Phys., 2025,27, 14804-14814
https://doi.org/10.1039/D5CP01101A

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.
Phys. Chem. Chem. Phys., 2025,27, 14759-14766
https://doi.org/10.1039/D5CP01484K
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.
Phys. Chem. Chem. Phys., 2025,27, 14264-14276
https://doi.org/10.1039/D4CP04811C
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.
Phys. Chem. Chem. Phys., 2025,27, 14254-14263
https://doi.org/10.1039/D5CP01623A

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.
Phys. Chem. Chem. Phys., 2025,27, 14240-14253
https://doi.org/10.1039/D5CP00880H

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.
Phys. Chem. Chem. Phys., 2025, Advance Article
https://doi.org/10.1039/D5CP01094B

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.
Phys. Chem. Chem. Phys., 2025,27, 13861-13869
https://doi.org/10.1039/D5CP01698C

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.
Phys. Chem. Chem. Phys., 2025,27, 13845-13860
https://doi.org/10.1039/D5CP00817D

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.
Phys. Chem. Chem. Phys., 2025,27, 13340-13351
https://doi.org/10.1039/D5CP01671A

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.
Phys. Chem. Chem. Phys., 2025,27, 13305-13314
https://doi.org/10.1039/D5CP01418B
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.
Phys. Chem. Chem. Phys., 2025,27, 13352-13359
https://doi.org/10.1039/D5CP01606A
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.
Phys. Chem. Chem. Phys., 2025,27, 13315-13325
https://doi.org/10.1039/D5CP01172H
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.
Phys. Chem. Chem. Phys., 2025,27, 13326-13339
https://doi.org/10.1039/D5CP01181G
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)Na2O·xK2O·7.5CaO·4.9MgO) was synthesized, where R = [K2O]/([Na2O] + [K2O]).
Phys. Chem. Chem. Phys., 2025,27, 13295-13304
https://doi.org/10.1039/D5CP00489F
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.
Phys. Chem. Chem. Phys., 2025,27, 12689-12698
https://doi.org/10.1039/D5CP01007A
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.
Phys. Chem. Chem. Phys., 2025,27, 12699-12710
https://doi.org/10.1039/D5CP00798D
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.
Phys. Chem. Chem. Phys., 2025,27, 12657-12665
https://doi.org/10.1039/D5CP00807G
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!