Accepted Manuscript -
Communication
Significant difference in charge transfer at steps on Ag(100) and Cu(100) surfaces revealed by field emission resonance
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.
Hybrid Classical-Quantum Algorithm to Simulate ECD spectra -Case Study on the Tryptophan Zwitterion in Water
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.