3 papers
physics.chem-ph2026
Reactivity of Ambident Nucleophiles in Magnetic Fields: a Combined Conceptual DFT and Current-DFT Study
Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale +2
The influence of strong external magnetic fields (up to ) on the electronic structure and reactivity of ambident nucleophiles is investigated using the nitrite and thioc…
physics.chem-ph2026
Symmetry-adapted generalised normal-ordered coupled-cluster theory for excited states
Nicholas Lee, David P. Tew, Bang C. Huynh
Ground and excited electronic states in highly symmetric systems typically possess high degrees of spatial degeneracy as a consequence of point-group symmetry. However, many curren…
physics.chem-ph2025
Timing the Escape of a Caged Electron
Connor Fields, Aleksandra Foerster, Sadegh Ghaderzadeh +17
Charge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technolo…