Themed collection 2025 PCCP HOT Articles

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.

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.

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.

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]).

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

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.

We have used computational methods to extend the structure–activity relationships for peroxy radical H-shifts and ring closure reactions, with a particular focus on the rapid reactions of multi-functional acyl peroxy radicals.

A sub-system constraint embedding scheme enables ab initio constraint-based orbital-optimized excited states in complex environments which are challenging for conventional excited-state methods due to computational cost or accuracy issues.

A match between substrate and Cu cluster size to boost the electrocatalytic CO₂RR and suppress the HER.

A single-atom boron catalyst is explored for the oxygen reduction/evolution reaction by density functional theory calculations. The B–C₂N structure shows a low overpotentials of 0.38 V and 0.36 V for the OER and ORR, respectively.

Our density functional theory-based correlation-polarization potential method reveals distinct positron binding motifs in small water clusters, with binding strongly influenced by cluster sizes and conformational structures.

Anisotropic magnetic interactions and carrier localization resulting from charge transfer enhance topological surface conductivity in V-doped SnTe, making it promising for quantum computing, catalysis, thermoelectrics, and spintronics.

The vibrational dynamics and phase behavior of deep eutectic systems (DES) comprising ammonium salts and urea have been investigated using a combination of computational chemistry with inelastic neutron scattering (INS) and isotopic substitution.

An optical near field is generated around ZnO nanoplates under linearly polarized UV light, and the nanoplates are etched locally via photoelectrochemical oxidation to generate anisotropic ZnO nanorings that exhibit linear dichroism.

Computational nuclear magnetic resonance (NMR) spectroscopy of supramolecular Xe@cryptophane(aq) complexes requires a multiscale approach due to interplay of molecular dynamics, spin relaxation, chemical exchange, and solvent effects.

Electrochemical ionic liquid-based H₂ sensors can be divided into five regions based on the molecules’ distance to the electrode. Molecules display different movement features and H₂ shows different probability densities in different regions.

The occupation of the effective atomic orbitals (eff-AOs) of the carbon atoms in the aromatic ring is used to derive accurate descriptors of the inductive and resonance effects exerted by substituents in benzene derivatives.

A BC₂N monolayer was designed by mirror-symmetric B–N distribution, assessing its potential as an anode for KIBs.

The effects of particle collision velocity, diameter, and bubble height on bubble detachment behavior have been investigated, and the bubble detachment behavior has been presented in the form of a visualization experiment.

Hybrid experimental/simulation work to advance the understanding of platinum nanoparticle oxidation mechanisms.

Binding free energy landscape (BFEL) of the AF9-BCOR protein–protein complex, implicated in leukemia, constructed using our proposed hybrid Mix and Match (M&M) protocol.

This study provides a comprehensive investigation of the structural properties of cytosine monomers and dimers, highlighting how tautomer stability shifts under varying conditions.

We report the influence of ultraviolet (UV) radiation on OLEDs and the corresponding luminance attenuation model. We reveal that the stretched exponential decay model is suitable for describing the luminance–time curves in photoaging.

Taxonomy of phase diagrams based on the number of immiscible material pairs.

Ti–O–H vibrational modes detected by in situ sum-frequency spectroscopy, characterizing chemisorbed OH groups on TiO₂ surfaces in the ambient environment.

The microwave spectrum of the non-rigid trans-cyclohexanediamine (C₆H₁₀(NH₂)₂) is investigated. The coupling between the large amplitude interconversion and the hyperfine quadrupole coupling is theoretically modeled.

Scattering of CN radicals at a liquid hydrocarbon surface determines reactive uptake and provides mechanistic insight into gas–liquid surface reactions.

The excited state dynamics of the cyan fluorescent protein chromophore in solution were studied using ultrafast spectroscopy, revealing a sub-picosecond internal conversion through a volume-conserving conical intersection seam.

In this study, the noncovalent forces involved in amino acid⋯Ag/Au surface recognition phenomena have been analyzed and characterized at the PBE0-D3/def2-TZVP level of theory.

All-atom molecular dynamics simulations are performed to investigate how factors such as strain rate, temperature, size, and distribution of the graphene nanofiller influence the mechanical and thermophysical properties of polyvinyl alcohol.

Probing the progression of damage in small molecule metal complexes via XRD and XPS with X-ray-free periods introduced during measurements, highlights the importance of reducing dark periods as much as possible to limit the extent of damage observed.

Due to empty “channel”, n-type defect Cu_i can be easily introduced into Cu₃TaS₄ crystal. The formation of Cu_i strongly compensates p-type conductivity, making it hard to achieve high hole concentration and excellent p-type conductivity in Cu₃TaS₄.

This study investigates the effects of M-anion modifications on lead-free halide inorganic compounds, specifically Ba₃MCl₃ (M = N, P, As, Sb), using DFT and SCAPS-1D software.

Optically excited heme proteins release their energy into the hydration water in approximately 7 ps, subsequent to internal vibrational redistribution. Adapted from an image created by S.Duce.

RuO₂’s ionic bonds boost OER activity but hasten dissolution, while IrO₂’s covalent bonds enhance stability. DFT reveals bonding nature dictates activity–stability trade-offs, guiding acid-stable catalyst design.

Intermolecular energy and charge transfer from inner-shell-ionised water towards neighboring organic molecules is investigated.

The considerable demand for energy and the accelerated growth of the microelectronics sector has prompted extensive research into dielectric materials with high dielectric constants for use in electronic storage devices.

Properties of disordered porous materials cause anomalous diffusion.

Hydrogen-bonding strengths of quadruply bonded self-complementary dimers are calculated using 152 density functional approximations and compared to high-level coupled-cluster energies.

Metal-intercalated VS₂ bilayers demonstrate enhanced ferromagnetic exchange interactions, enabling applications in advanced spintronic devices.

n-Alkanes (C_nH_2n+2) are linear chain compounds spanning length-scales from small molecules to polymers, in which the glassy state becomes increasingly important.

The spin-exchange interactions in large set of organic triplet–radical systems are calculated using QD-NEVPT2. The importance of the chosen active space is highlighted and the sign of the exchange coupling is explained via orbital overlap.

Fluorinated defective graphene is an excellent biomedical material with hydrophilic–hydrophobic integration.

We present a new fully-automated computational workflow for the calculation of electron ionization mass spectra by automated reaction network discovery, transition state theory and Monte-Carlo simulations.

Spin diffusion among abundant passive spins influences the observable J-multiplet pattern in solid-state NMR spectra.

Dependence of crack geometry and magnetohydrodynamic force on magnetic field direction and particle aspect ratio in dried ferro-colloidal deposits.

The electrochemical protonation of TiNb₂O₇ was investigated using protic ionic liquids as electrolytes, focusing on the charge–discharge behavior influenced by different Brønsted acid/base combinations.

The accurate treatment of relativistic couplings like spin–orbit (SO) coupling into diabatic potential models is highly desirable.

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two zinc atoms (B₇Zn₂ or Zn₂B₇).

The Cl–Hg–Cl angle is one of the key parameters that define the magnitude of the solvent effect on ¹J(Hg,P).

We present a theory of singlet fission in carotenoid dimers based on ultrafast internal conversion to a triplet-pair state which is the intermediate behind the formation of unentangled, separated triplets observed experimentally.

Peptide bond formation from the pure protonated glycine dimer, H⁺(Gly)₂, and from the mixed protonated glycine–diglycine dimer, H⁺Gly₂(Gly), is examined by means of quantum chemical calculations focusing on the role played by the protonation site.

A theoretical design of carbonless DNA, with all carbon atoms replaced by boron and nitrogen, demonstrates structural stability and a strong resemblance to natural DNA.