Themed collection 2025 PCCP HOT Articles

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.

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.

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.

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

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

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.

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

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.

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.

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.

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

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.

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

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

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.

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%.

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.

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.

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.

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.

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.

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

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

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.

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.

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.

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

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

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.

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

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.

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.

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

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

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

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.

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

Contact angle θ as a function of liquid density ρ_L, 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).

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.

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.

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.

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

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

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.

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

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

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

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.

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

The primary and secondary pyroelectric coefficients of different ordered models of lead zirconate titanate Pb[Zr_0.5Ti_0.5]O₃ (PZT) have been investigated at finite temperatures using density functional theory and self-consistent phonon calculations.

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.

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.

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.

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

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.

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

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.

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.

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.

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

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.

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

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

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

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.

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.

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]).

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.

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

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