Communication
A practical computational protocol for photocatalytic reactions beyond ground-state approximations
Typical theoretical studies of heterogeneous photocatalysts using ground-state DFT omit the physics of light-driven processes. A new approach using DFT-ΔSCF applied to a single-atom catalyst predicts correct OER/ORR thermodynamics.
Communication
Significant difference in charge transfer at steps on Ag(100) and Cu(100) surfaces revealed by field emission resonance
The Smoluchowski effect, a charge-transfer phenomenon at surface steps, is substantially stronger on Ag(100) than on Cu(100), leading to a discontinuity in the field-emission resonance energy on Ag(100), which is absent on Cu(100).
Edge Article
Unraveling the photoredox chemistry of a molecular ruby
Photophysical and kinetic processes in a Cr(III) spin-flip luminescent complex were elucidated using in-depth computational modelling. Use of the excited state in photoredox applications was also investigated using ab initio molecular dynamics.
Paper
OF-DFT SCF calculations for an H2 molecule using a nonlocal kinetic energy functional defined on energy coordinate
SCF calculations are performed for a hydrogen molecule within the framework of the orbital-free DFT. The response function defined on the energy coordinate is utilized to implement the nonlocal kinetic energy functional.
Paper
Understanding dissolution mechanism of oxide perovskites and activity tuning for O2 evolution by surface doping
We report a design principle for tuning the oxygen evolution reaction catalytic efficiency and stability of SrMnO3, SrFeO3, SrCoO3, and SrNiO3.
A hybrid classical-quantum algorithm to simulate ECD spectra – the case of tryptophan zwitterions in water
The Doktorov-SWAP algorithm is used to simulate the vibronic structure of tryptophan electronic circular dichroism spectra. Selected normal modes are coupled via the Duschinsky matrix, accounting for specific rotational contributions.
Application of chiral cationic iridium(III) complexes for triplet–triplet annihilation up-conversion of photon energy in R-limonene
Chiral “cationic” Ir(III) complex acted as a donor for TTA-UC in R-limonene under air.
Unlocking the potential of Ni-rich NCM811 cathodes: chlorine substitution as a pathway to prevent oxygen release and transition-metal dissolution
Cl anion doping increases barriers for O2− formation and O2 release, stabilizes the surface lattice, and suppresses TM dissolution in NCM811, enabling improved stability and cycle life of Ni-rich cathodes.
Picric acid sensing by carbon nanodots: theoretical validation of selectivity
Oxidative pathway of quenching of the luminescence of carbon nanodots (PD-CNDs) in the presence of picric acid (PA).
Paper
DFT investigation of dye adsorption on pristine and doped graphdiyne: toward efficient removal of disperse yellow 3 from wastewater
DFT-based investigation was performed to understand how doping alters the adsorption behavior toward dye molecules. Various analyses including DOS, IR, RDG, NCI, and TDOS confirm enhanced interaction mechanisms.
Designing highly selective NO2 and SO3 sensors via doped and substituted polythiophene: a DFT, NEGF, and microkinetic study
A synergistic NEGF–DFT–MK framework reveals Li- and NH2-modified polythiophene as highly selective NO2 and SO3 gas sensors, featuring ultralow detection limits, fast recovery, and cyclic electron transfer pathways.
About this collection
We’re pleased to share a themed collection to celebrate the UNESCO International Year of Quantum Science and Technology 2025. This collection spanning our materials, nanoscience, physical chemistry and interdisciplinary journals highlights the truly interdisciplinary nature of quantum science and research.
The collection includes papers showcasing quantum mechanical computational chemistry methods, engineering and investigation works on materials and nanostructures that exploit QM effects, studies that bridge chemistry with adjacent disciplines to understand electronic and fundamental effects such as quantum dot cellular automata, as well as more fundamental works looking at the applications of quantum computing in chemistry such as the design of new quantum algorithms, and application of existing algorithms.