Themed collection 2025 PCCP HOT Articles

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 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.

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

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.

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.

The rovibrational energy-level structures of BaH⁺ and BaD⁺ in their X^{+ 1}Σ⁺ electronic ground state have been characterised by pulsed-field-ionisation zero-kinetic-energy photoelectron spectroscopy.

A versatile, general-purpose, and efficient grand canonical global optimizer for clusters, interfaces, and adsorbates.

The effect of conformational dynamics and solvent interactions on the nonlinear optical responses of the open and closed forms of a DASA derivative are investigated by coupling molecular dynamics simulations and time-dependent DFT calculations.

The electronic, transport, optical and piezoelectric properties of vdW layered Bi₂SeO₅ have been tuned by the layer number and SOC.

Dissociative adsorption of oxygen difluoride on a hydrogenated silicon surface is investigated through first-principles molecular dynamics. Reactive trajectories are found to involve an oxygen monofluoride radical as a short-lived intermediate.

Substituted hetero-atom bridged norbornadienes has been screened for suitable molecular solar thermal systems exploiting an efficient computational design strategy. Five new substitution patterns have been identified as particularly promising.

Acetylene addition to substituted trans-vinyl radicals lead to profound changes in product distributions in HACA reactions.

The substitution position on (S)-binaphthol derivatives reverses the current-flow rotation during transitions, altering the orientation of the magnetic dipole moment (m) and reversing the sign of circularly polarized luminescence (CPL).

The development and application of intermolecular interaction potential maps to rationalize a range of interactions at the DFT level using suitable probes is described.